diff --git a/.gitattributes b/.gitattributes index f81d32a235..77eb7f93f3 100644 --- a/.gitattributes +++ b/.gitattributes @@ -3,6 +3,7 @@ .github export-ignore .lgtm.yml export-ignore SECURITY.md export-ignore +CITATION.cff export-ignore * text=auto *.jpg -text *.pdf -text diff --git a/CITATION.cff b/CITATION.cff new file mode 100644 index 0000000000..a8712ddcf2 --- /dev/null +++ b/CITATION.cff @@ -0,0 +1,91 @@ +# YAML 1.2 +--- +cff-version: 1.2.0 +title: "LAMMPS: Large-scale Atomic/Molecular Massively Parallel Simulator" +type: software +authors: + - family-names: "Plimpton" + given-names: "Steven J." + - family-names: "Kohlmeyer" + given-names: "Axel" + orcid: "https://orcid.org/0000-0001-6204-6475" + - family-names: "Thompson" + given-names: "Aidan P." + orcid: "https://orcid.org/0000-0002-0324-9114" + - family-names: "Moore" + given-names: "Stan G." + - family-names: "Berger" + given-names: "Richard" + orcid: "https://orcid.org/0000-0002-3044-8266" +doi: 10.5281/zenodo.3726416 +license: GPL-2.0-only +url: https://www.lammps.org +repository-code: https://github.com/lammps/lammps/ +keywords: + - "Molecular Dynamics" + - "Materials Modeling" +message: "If you are referencing LAMMPS in a publication, please cite the paper below." +preferred-citation: + type: article + doi: "10.1016/j.cpc.2021.108171" + url: "https://www.sciencedirect.com/science/article/pii/S0010465521002836" + authors: + - family-names: "Thompson" + given-names: "Aidan P." + orcid: "https://orcid.org/0000-0002-0324-9114" + - family-names: "Aktulga" + given-names: "H. Metin" + - family-names: "Berger" + given-names: "Richard" + orcid: "https://orcid.org/0000-0002-3044-8266" + - family-names: "Bolintineanu" + given-names: "Dan S." + - family-names: "Brown" + given-names: "W. Michael" + - family-names: "Crozier" + given-names: "Paul S." + - family-names: "in 't Veld" + given-names: "Pieter J." + - family-names: "Kohlmeyer" + given-names: "Axel" + orcid: "https://orcid.org/0000-0001-6204-6475" + - family-names: "Moore" + given-names: "Stan G." + - family-names: "Nguyen" + given-names: "Trung Dac" + - family-names: "Shan" + given-names: "Ray" + - family-names: "Stevens" + given-names: "Mark J." + - family-names: "Tranchida" + given-names: "Julien" + - family-names: "Trott" + given-names: "Christian" + - family-names: "Plimpton" + given-names: "Steven J." + title: "LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales" + journal: "Computer Physics Communications" + keywords: + - Molecular dynamics + - Materials modeling + - Parallel algorithms + - LAMMPS + month: 2 + volume: 271 + issn: 0010-4655 + pages: 108171 + year: 2022 +references: + - title: "Fast Parallel Algorithms for Short-Range Molecular Dynamics" + type: article + journal: Journal of Computational Physics + volume: 117 + number: 1 + pages: "1-19" + year: 1995 + issn: 0021-9991 + doi: 10.1006/jcph.1995.1039 + url: https://www.sciencedirect.com/science/article/pii/S002199918571039X + authors: + - family-names: "Plimpton" + given-names: "Steve" diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 42d3de00d6..d4dcdcff88 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -154,6 +154,19 @@ endif() ######################################################################## # User input options # ######################################################################## +# set path to python interpreter and thus enforcing python version if +# when in a virtual environment and PYTHON_EXECUTABLE is not set on command line +if(DEFINED ENV{VIRTUAL_ENV} AND NOT PYTHON_EXECUTABLE) + if(CMAKE_HOST_SYSTEM_NAME STREQUAL "Windows") + set(PYTHON_EXECUTABLE "$ENV{VIRTUAL_ENV}/Scripts/python.exe") + else() + set(PYTHON_EXECUTABLE "$ENV{VIRTUAL_ENV}/bin/python") + endif() + set(Python_EXECUTABLE "${PYTHON_EXECUTABLE}") + message(STATUS "Running in virtual environment: $ENV{VIRTUAL_ENV}\n" + " Setting Python interpreter to: ${PYTHON_EXECUTABLE}") +endif() + set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically") mark_as_advanced(LAMMPS_MACHINE) if(LAMMPS_MACHINE) @@ -203,7 +216,7 @@ set(STANDARD_PACKAGES BPM BROWNIAN CG-DNA - CG-SDK + CG-SPICA CLASS2 COLLOID COLVARS @@ -404,9 +417,11 @@ endif() if(PKG_MSCG OR PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_LATTE OR PKG_ELECTRODE) enable_language(C) - find_package(LAPACK) - find_package(BLAS) - if(NOT LAPACK_FOUND OR NOT BLAS_FOUND) + if (NOT USE_INTERNAL_LINALG) + find_package(LAPACK) + find_package(BLAS) + endif() + if(NOT LAPACK_FOUND OR NOT BLAS_FOUND OR USE_INTERNAL_LINALG) include(CheckGeneratorSupport) if(NOT CMAKE_GENERATOR_SUPPORT_FORTRAN) status(FATAL_ERROR "Cannot build internal linear algebra library as CMake build tool lacks Fortran support") @@ -635,7 +650,7 @@ endif() # packages which selectively include variants based on enabled styles # e.g. accelerator packages ###################################################################### -foreach(PKG_WITH_INCL CORESHELL DPD-SMOOTH PHONON QEQ OPENMP KOKKOS OPT INTEL GPU) +foreach(PKG_WITH_INCL CORESHELL DPD-SMOOTH MISC PHONON QEQ OPENMP KOKKOS OPT INTEL GPU) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() @@ -782,9 +797,13 @@ if(BUILD_SHARED_LIBS) set(Python_ADDITIONAL_VERSIONS 3.12 3.11 3.10 3.9 3.8 3.7 3.6) find_package(PythonInterp) # Deprecated since version 3.12 if(PYTHONINTERP_FOUND) - set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) + set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) endif() else() + # backward compatibility + if(PYTHON_EXECUTABLE) + set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) + endif() find_package(Python COMPONENTS Interpreter) endif() if(BUILD_IS_MULTI_CONFIG) @@ -817,11 +836,17 @@ endif() ############################################################################### if(BUILD_SHARED_LIBS OR PKG_PYTHON) if(CMAKE_VERSION VERSION_LESS 3.12) + # adjust so we find Python 3 versions before Python 2 on old systems with old CMake + set(Python_ADDITIONAL_VERSIONS 3.12 3.11 3.10 3.9 3.8 3.7 3.6) find_package(PythonInterp) # Deprecated since version 3.12 if(PYTHONINTERP_FOUND) - set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) + set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) endif() else() + # backward compatibility + if(PYTHON_EXECUTABLE) + set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) + endif() find_package(Python COMPONENTS Interpreter) endif() if(Python_EXECUTABLE) diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index 75569aa55d..243b5111de 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -233,7 +233,8 @@ elseif(GPU_API STREQUAL "OPENCL") elseif(GPU_API STREQUAL "HIP") if(NOT DEFINED HIP_PATH) if(NOT DEFINED ENV{HIP_PATH}) - set(HIP_PATH "/opt/rocm/hip" CACHE PATH "Path to HIP installation") + message(FATAL_ERROR "GPU_API=HIP requires HIP_PATH to be defined.\n" + "Either pass the HIP_PATH as a CMake option via -DHIP_PATH=... or set the HIP_PATH environment variable.") else() set(HIP_PATH $ENV{HIP_PATH} CACHE PATH "Path to HIP installation") endif() @@ -261,6 +262,8 @@ elseif(GPU_API STREQUAL "HIP") if(HIP_PLATFORM STREQUAL "hcc" OR HIP_PLATFORM STREQUAL "amd") set(HIP_ARCH "gfx906" CACHE STRING "HIP target architecture") + elseif(HIP_PLATFORM STREQUAL "spirv") + set(HIP_ARCH "spirv" CACHE STRING "HIP target architecture") elseif(HIP_PLATFORM STREQUAL "nvcc") find_package(CUDA REQUIRED) set(HIP_ARCH "sm_50" CACHE STRING "HIP primary CUDA architecture (e.g. sm_60)") @@ -340,7 +343,14 @@ elseif(GPU_API STREQUAL "HIP") VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --fatbin --use_fast_math -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} ${HIP_CUDA_GENCODE} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_FILE} DEPENDS ${CU_FILE} COMMENT "Generating ${CU_NAME}.cubin") - endif() + elseif(HIP_PLATFORM STREQUAL "spirv") + configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY) + + add_custom_command(OUTPUT ${CUBIN_FILE} + VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} -c -O3 -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE} + DEPENDS ${CU_CPP_FILE} + COMMENT "Gerating ${CU_NAME}.cubin") + endif() add_custom_command(OUTPUT ${CUBIN_H_FILE} COMMAND ${CMAKE_COMMAND} -D SOURCE_DIR=${CMAKE_CURRENT_SOURCE_DIR} -D VARNAME=${CU_NAME} -D HEADER_FILE=${CUBIN_H_FILE} -D SOURCE_FILE=${CUBIN_FILE} -P ${CMAKE_CURRENT_SOURCE_DIR}/Modules/GenerateBinaryHeader.cmake diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake index a96e850f7e..d7793fa257 100644 --- a/cmake/Modules/Packages/LATTE.cmake +++ b/cmake/Modules/Packages/LATTE.cmake @@ -23,8 +23,9 @@ if(DOWNLOAD_LATTE) # CMake cannot pass BLAS or LAPACK library variable to external project if they are a list list(LENGTH BLAS_LIBRARIES} NUM_BLAS) list(LENGTH LAPACK_LIBRARIES NUM_LAPACK) - if((NUM_BLAS GREATER 1) OR (NUM_LAPACK GREATER 1)) - message(FATAL_ERROR "Cannot compile downloaded LATTE library due to a technical limitation") + if((NUM_BLAS GREATER 1) OR (NUM_LAPACK GREATER 1) AND NOT USE_INTERNAL_LINALG) + message(FATAL_ERROR "Cannot compile downloaded LATTE library due to a technical limitation. " + "Try to configure LAMMPS with '-D USE_INTERNAL_LINALG=on' added as a workaround.") endif() include(ExternalProject) diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake index 1a14d5273a..d873c8f6d1 100644 --- a/cmake/Modules/Packages/MDI.cmake +++ b/cmake/Modules/Packages/MDI.cmake @@ -26,8 +26,21 @@ if(DOWNLOAD_MDI) # detect if we have python development support and thus can enable python plugins set(MDI_USE_PYTHON_PLUGINS OFF) if(CMAKE_VERSION VERSION_LESS 3.12) + if(NOT PYTHON_VERSION_STRING) + set(Python_ADDITIONAL_VERSIONS 3.12 3.11 3.10 3.9 3.8 3.7 3.6) + # search for interpreter first, so we have a consistent library + find_package(PythonInterp) # Deprecated since version 3.12 + if(PYTHONINTERP_FOUND) + set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) + endif() + endif() + # search for the library matching the selected interpreter + set(Python_ADDITIONAL_VERSIONS ${PYTHON_VERSION_MAJOR}.${PYTHON_VERSION_MINOR}) find_package(PythonLibs QUIET) # Deprecated since version 3.12 if(PYTHONLIBS_FOUND) + if(NOT (PYTHON_VERSION_STRING STREQUAL PYTHONLIBS_VERSION_STRING)) + message(FATAL_ERROR "Python Library version ${PYTHONLIBS_VERSION_STRING} does not match Interpreter version ${PYTHON_VERSION_STRING}") + endif() set(MDI_USE_PYTHON_PLUGINS ON) endif() else() diff --git a/cmake/Modules/Packages/MISC.cmake b/cmake/Modules/Packages/MISC.cmake new file mode 100644 index 0000000000..38207835a0 --- /dev/null +++ b/cmake/Modules/Packages/MISC.cmake @@ -0,0 +1,13 @@ +# pair style and fix srp/react depend on the fixes bond/break and bond/create from the MC package +if(NOT PKG_MC) + get_property(LAMMPS_FIX_HEADERS GLOBAL PROPERTY FIX) + list(REMOVE_ITEM LAMMPS_FIX_HEADERS ${LAMMPS_SOURCE_DIR}/MISC/fix_srp_react.h) + set_property(GLOBAL PROPERTY FIX "${LAMMPS_FIX_HEADERS}") + get_property(LAMMPS_PAIR_HEADERS GLOBAL PROPERTY PAIR) + list(REMOVE_ITEM LAMMPS_PAIR_HEADERS ${LAMMPS_SOURCE_DIR}/MISC/pair_srp_react.h) + set_property(GLOBAL PROPERTY PAIR "${LAMMPS_PAIR_HEADERS}") + get_target_property(LAMMPS_SOURCES lammps SOURCES) + list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/MISC/fix_srp_react.cpp) + list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/MISC/pair_srp_react.cpp) + set_property(TARGET lammps PROPERTY SOURCES "${LAMMPS_SOURCES}") +endif() diff --git a/cmake/Modules/Packages/PYTHON.cmake b/cmake/Modules/Packages/PYTHON.cmake index c94db88073..4a2925fe31 100644 --- a/cmake/Modules/Packages/PYTHON.cmake +++ b/cmake/Modules/Packages/PYTHON.cmake @@ -1,8 +1,28 @@ if(CMAKE_VERSION VERSION_LESS 3.12) + if(NOT PYTHON_VERSION_STRING) + set(Python_ADDITIONAL_VERSIONS 3.12 3.11 3.10 3.9 3.8 3.7 3.6) + # search for interpreter first, so we have a consistent library + find_package(PythonInterp) # Deprecated since version 3.12 + if(PYTHONINTERP_FOUND) + set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) + endif() + endif() + # search for the library matching the selected interpreter + set(Python_ADDITIONAL_VERSIONS ${PYTHON_VERSION_MAJOR}.${PYTHON_VERSION_MINOR}) find_package(PythonLibs REQUIRED) # Deprecated since version 3.12 + if(NOT (PYTHON_VERSION_STRING STREQUAL PYTHONLIBS_VERSION_STRING)) + message(FATAL_ERROR "Python Library version ${PYTHONLIBS_VERSION_STRING} does not match Interpreter version ${PYTHON_VERSION_STRING}") + endif() target_include_directories(lammps PRIVATE ${PYTHON_INCLUDE_DIRS}) target_link_libraries(lammps PRIVATE ${PYTHON_LIBRARIES}) else() + if(NOT Python_INTERPRETER) + # backward compatibility + if(PYTHON_EXECUTABLE) + set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) + endif() + find_package(Python COMPONENTS Interpreter) + endif() find_package(Python REQUIRED COMPONENTS Interpreter Development) target_link_libraries(lammps PRIVATE Python::Python) endif() diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index 92e79c02c7..3a7c58eaa3 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -12,7 +12,7 @@ set(ALL_PACKAGES BPM BROWNIAN CG-DNA - CG-SDK + CG-SPICA CLASS2 COLLOID COLVARS diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 3cc705a126..8229baf652 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -14,7 +14,7 @@ set(ALL_PACKAGES BPM BROWNIAN CG-DNA - CG-SDK + CG-SPICA CLASS2 COLLOID COLVARS diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index 843dd5e4ad..c5d9a7bb89 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -8,7 +8,7 @@ set(WIN_PACKAGES BPM BROWNIAN CG-DNA - CG-SDK + CG-SPICA CLASS2 COLLOID COLVARS diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake index b3e0f5ca6c..4b26a51e23 100644 --- a/cmake/presets/most.cmake +++ b/cmake/presets/most.cmake @@ -10,7 +10,7 @@ set(ALL_PACKAGES BPM BROWNIAN CG-DNA - CG-SDK + CG-SPICA CLASS2 COLLOID COLVARS diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake index 5189a90bfe..21be0efefb 100644 --- a/cmake/presets/windows.cmake +++ b/cmake/presets/windows.cmake @@ -6,7 +6,7 @@ set(WIN_PACKAGES BPM BROWNIAN CG-DNA - CG-SDK + CG-SPICA CLASS2 COLLOID COLVARS diff --git a/doc/Makefile b/doc/Makefile index 8841ae4825..45cd5767b1 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -242,7 +242,6 @@ $(MATHJAX): $(ANCHORCHECK): $(VENV) @( \ . $(VENV)/bin/activate; \ - (cd utils/converters;\ - python setup.py develop);\ + pip install -e utils/converters;\ deactivate;\ ) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 14d0e290aa..24704d8672 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -123,6 +123,7 @@ CMake build -D GPU_API=value # value = opencl (default) or cuda or hip -D GPU_PREC=value # precision setting # value = double or mixed (default) or single + -D HIP_PATH # path to HIP installation. Must be set if GPU_API=HIP -D GPU_ARCH=value # primary GPU hardware choice for GPU_API=cuda # value = sm_XX, see below # default is sm_50 @@ -179,10 +180,17 @@ set appropriate environment variables. Some variables such as :code:`HCC_AMDGPU_TARGET` (for ROCm <= 4.0) or :code:`CUDA_PATH` are necessary for :code:`hipcc` and the linker to work correctly. +Using CHIP-SPV implementation of HIP is now supported. It allows one to run HIP +code on Intel GPUs via the OpenCL or Level Zero backends. To use CHIP-SPV, you must +set :code:`-DHIP_USE_DEVICE_SORT=OFF` in your CMake command line as CHIP-SPV does not +yet support hipCUB. The use of HIP for Intel GPUs is still experimental so you +should only use this option in preparations to run on Aurora system at ANL. + .. code:: bash # AMDGPU target (ROCm <= 4.0) export HIP_PLATFORM=hcc + export HIP_PATH=/path/to/HIP/install export HCC_AMDGPU_TARGET=gfx906 cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=gfx906 -D CMAKE_CXX_COMPILER=hipcc .. make -j 4 @@ -191,6 +199,7 @@ and the linker to work correctly. # AMDGPU target (ROCm >= 4.1) export HIP_PLATFORM=amd + export HIP_PATH=/path/to/HIP/install cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=gfx906 -D CMAKE_CXX_COMPILER=hipcc .. make -j 4 @@ -199,10 +208,20 @@ and the linker to work correctly. # CUDA target (not recommended, use GPU_ARCH=cuda) # !!! DO NOT set CMAKE_CXX_COMPILER !!! export HIP_PLATFORM=nvcc + export HIP_PATH=/path/to/HIP/install export CUDA_PATH=/usr/local/cuda cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=sm_70 .. make -j 4 +.. code:: bash + + # SPIR-V target (Intel GPUs) + export HIP_PLATFORM=spirv + export HIP_PATH=/path/to/HIP/install + export CMAKE_CXX_COMPILER= + cmake -D PKG_GPU=on -D GPU_API=HIP .. + make -j 4 + Traditional make ^^^^^^^^^^^^^^^^ @@ -788,8 +807,10 @@ library. .. code-block:: bash - -D DOWNLOAD_LATTE=value # download LATTE for build, value = no (default) or yes - -D LATTE_LIBRARY=path # LATTE library file (only needed if a custom location) + -D DOWNLOAD_LATTE=value # download LATTE for build, value = no (default) or yes + -D LATTE_LIBRARY=path # LATTE library file (only needed if a custom location) + -D USE_INTERNAL_LINALG=value # Use the internal linear algebra library instead of LAPACK + # value = no (default) or yes If ``DOWNLOAD_LATTE`` is set, the LATTE library will be downloaded and built inside the CMake build directory. If the LATTE library @@ -797,6 +818,13 @@ library. ``LATTE_LIBRARY`` is the filename (plus path) of the LATTE library file, not the directory the library file is in. + The LATTE library requires LAPACK (and BLAS) and CMake can identify + their locations and pass that info to the LATTE build script. But + on some systems this triggers a (current) limitation of CMake and + the configuration will fail. Try enabling ``USE_INTERNAL_LINALG`` in + those cases to use the bundled linear algebra library and work around + the limitation. + .. tab:: Traditional make You can download and build the LATTE library manually if you @@ -1913,14 +1941,25 @@ within CMake will download the non-commercial use version. .. code-block:: bash - -D DOWNLOAD_QUIP=value # download OpenKIM API v2 for build, value = no (default) or yes - -D QUIP_LIBRARY=path # path to libquip.a (only needed if a custom location) + -D DOWNLOAD_QUIP=value # download QUIP library for build, value = no (default) or yes + -D QUIP_LIBRARY=path # path to libquip.a (only needed if a custom location) + -D USE_INTERNAL_LINALG=value # Use the internal linear algebra library instead of LAPACK + # value = no (default) or yes - CMake will try to download and build the QUIP library from GitHub, if it is not - found on the local machine. This requires to have git installed. It will use the same compilers - and flags as used for compiling LAMMPS. Currently this is only supported for the GNU and the - Intel compilers. Set the ``QUIP_LIBRARY`` variable if you want to use a previously compiled - and installed QUIP library and CMake cannot find it. + CMake will try to download and build the QUIP library from GitHub, + if it is not found on the local machine. This requires to have git + installed. It will use the same compilers and flags as used for + compiling LAMMPS. Currently this is only supported for the GNU + and the Intel compilers. Set the ``QUIP_LIBRARY`` variable if you + want to use a previously compiled and installed QUIP library and + CMake cannot find it. + + The QUIP library requires LAPACK (and BLAS) and CMake can identify + their locations and pass that info to the QUIP build script. But + on some systems this triggers a (current) limitation of CMake and + the configuration will fail. Try enabling ``USE_INTERNAL_LINALG`` in + those cases to use the bundled linear algebra library and work around + the limitation. .. tab:: Traditional make diff --git a/doc/src/Build_manual.rst b/doc/src/Build_manual.rst index 90633d0811..d91ac94be5 100644 --- a/doc/src/Build_manual.rst +++ b/doc/src/Build_manual.rst @@ -48,18 +48,15 @@ Build using GNU make The LAMMPS manual is written in `reStructuredText `_ format which can be translated to different output format using the `Sphinx -`_ document generator tool. It also incorporates programmer -documentation extracted from the LAMMPS C++ sources through the `Doxygen -`_ program. Currently the translation to HTML, PDF -(via LaTeX), ePUB (for many e-book readers) and MOBI (for Amazon Kindle -readers) are supported. For that to work a Python 3 interpreter, the -``doxygen`` tools and internet access to download additional files and -tools are required. This download is usually only required once or -after the documentation folder is returned to a pristine state with -``make clean-all``. - -.. _rst: https://docutils.readthedocs.io/en/sphinx-docs/user/rst/quickstart.html -.. _sphinx: https://www.sphinx-doc.org +`_ document generator tool. It also +incorporates programmer documentation extracted from the LAMMPS C++ +sources through the `Doxygen `_ program. Currently +the translation to HTML, PDF (via LaTeX), ePUB (for many e-book readers) +and MOBI (for Amazon Kindle readers) are supported. For that to work a +Python 3 interpreter, the ``doxygen`` tools and internet access to +download additional files and tools are required. This download is +usually only required once or after the documentation folder is returned +to a pristine state with ``make clean-all``. For the documentation build a python virtual environment is set up in the folder ``doc/docenv`` and various python packages are installed into @@ -252,6 +249,5 @@ manual with ``make spelling``. This requires `a library called enchant positives* (e.g. keywords, names, abbreviations) those can be added to the file ``lammps/doc/utils/sphinx-config/false_positives.txt``. -.. _rst: https://docutils.readthedocs.io/en/sphinx-docs/user/rst/quickstart.html - .. _lws: https://www.lammps.org +.. _rst: https://www.sphinx-doc.org/en/master/usage/restructuredtext/index.html diff --git a/doc/src/Commands.rst b/doc/src/Commands.rst index 72a98159ff..32920b75fb 100644 --- a/doc/src/Commands.rst +++ b/doc/src/Commands.rst @@ -21,6 +21,7 @@ commands in it are used to define a LAMMPS simulation. Commands_pair Commands_bond Commands_kspace + Commands_dump .. toctree:: :maxdepth: 1 diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index a868ad84fc..5e309c3ed0 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -10,6 +10,7 @@ * :ref:`Dihedral styles ` * :ref:`Improper styles ` * :doc:`KSpace styles ` + * :doc:`Dump styles ` General commands ================ diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index 0be24a5555..e230426ab9 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -10,6 +10,7 @@ * :ref:`Dihedral styles ` * :ref:`Improper styles ` * :doc:`KSpace styles ` + * :doc:`Dump styles ` .. _bond: @@ -93,7 +94,7 @@ OPT. * :doc:`harmonic (iko) ` * :doc:`mm3 ` * :doc:`quartic (o) ` - * :doc:`sdk (o) ` + * :doc:`spica (o) ` * :doc:`table (o) ` .. _dihedral: diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index bb0c3e9c2a..682a75f201 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -10,6 +10,7 @@ * :ref:`Dihedral styles ` * :ref:`Improper styles ` * :doc:`KSpace styles ` + * :doc:`Dump styles ` Compute commands ================ diff --git a/doc/src/Commands_dump.rst b/doc/src/Commands_dump.rst new file mode 100644 index 0000000000..12dd7b2321 --- /dev/null +++ b/doc/src/Commands_dump.rst @@ -0,0 +1,56 @@ +.. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` + +Dump commands +============= + +An alphabetic list of all LAMMPS :doc:`dump ` commands. + +.. table_from_list:: + :columns: 5 + + * :doc:`atom ` + * :doc:`atom/adios ` + * :doc:`atom/gz ` + * :doc:`atom/mpiio ` + * :doc:`atom/zstd ` + * :doc:`cfg ` + * :doc:`cfg/gz ` + * :doc:`cfg/mpiio ` + * :doc:`cfg/uef ` + * :doc:`cfg/zstd ` + * :doc:`custom ` + * :doc:`custom/adios ` + * :doc:`custom/gz ` + * :doc:`custom/mpiio ` + * :doc:`custom/zstd ` + * :doc:`dcd ` + * :doc:`deprecated ` + * :doc:`h5md ` + * :doc:`image ` + * :doc:`local ` + * :doc:`local/gz ` + * :doc:`local/zstd ` + * :doc:`molfile ` + * :doc:`movie ` + * :doc:`netcdf ` + * :doc:`netcdf/mpiio ` + * :doc:`vtk ` + * :doc:`xtc ` + * :doc:`xyz ` + * :doc:`xyz/gz ` + * :doc:`xyz/mpiio ` + * :doc:`xyz/zstd ` + * :doc:`yaml ` + diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 4e40523c44..cb61cbe17b 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -10,6 +10,7 @@ * :ref:`Dihedral styles ` * :ref:`Improper styles ` * :doc:`KSpace styles ` + * :doc:`Dump styles ` Fix commands ============ diff --git a/doc/src/Commands_kspace.rst b/doc/src/Commands_kspace.rst index 0f64338415..088789e321 100644 --- a/doc/src/Commands_kspace.rst +++ b/doc/src/Commands_kspace.rst @@ -10,6 +10,7 @@ * :ref:`Dihedral styles ` * :ref:`Improper styles ` * :doc:`KSpace styles ` + * :doc:`Dump styles ` KSpace solvers ============== diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 57e7873222..5ec352e92f 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -10,6 +10,7 @@ * :ref:`Dihedral styles ` * :ref:`Improper styles ` * :doc:`KSpace styles ` + * :doc:`Dump styles ` Pair_style potentials ====================== @@ -181,9 +182,9 @@ OPT. * :doc:`lj/long/tip4p/long (o) ` * :doc:`lj/mdf ` * :doc:`lj/relres (o) ` - * :doc:`lj/sdk (gko) ` - * :doc:`lj/sdk/coul/long (go) ` - * :doc:`lj/sdk/coul/msm (o) ` + * :doc:`lj/spica (gko) ` + * :doc:`lj/spica/coul/long (go) ` + * :doc:`lj/spica/coul/msm (o) ` * :doc:`lj/sf/dipole/sf (go) ` * :doc:`lj/smooth (go) ` * :doc:`lj/smooth/linear (o) ` @@ -270,6 +271,7 @@ OPT. * :doc:`spin/magelec ` * :doc:`spin/neel ` * :doc:`srp ` + * :doc:`srp/react ` * :doc:`sw (giko) ` * :doc:`sw/angle/table ` * :doc:`sw/mod (o) ` diff --git a/doc/src/Developer.rst b/doc/src/Developer.rst index bb10fcffd7..dc3fac94ce 100644 --- a/doc/src/Developer.rst +++ b/doc/src/Developer.rst @@ -17,6 +17,7 @@ of time and requests from the LAMMPS user community. Developer_flow Developer_write Developer_notes + Developer_updating Developer_plugins Developer_unittest Classes diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst new file mode 100644 index 0000000000..f33632d91a --- /dev/null +++ b/doc/src/Developer_updating.rst @@ -0,0 +1,324 @@ +Notes for updating code written for older LAMMPS versions +--------------------------------------------------------- + +This section documents how C++ source files that are available *outside +of the LAMMPS source distribution* (e.g. in external USER packages or as +source files provided as a supplement to a publication) that are written +for an older version of LAMMPS and thus need to be updated to be +compatible with the current version of LAMMPS. Due to the active +development of LAMMPS it is likely to always be incomplete. Please +contact developer@lammps.org in case you run across an issue that is not +(yet) listed here. Please also review the latest information about the +LAMMPS :doc:`programming style conventions `, especially +if you are considering to submit the updated version for inclusion into +the LAMMPS distribution. + +Available topics in mostly chronological order are: + +- `Setting flags in the constructor`_ +- `Rename of pack/unpack_comm() to pack/unpack_forward_comm()`_ +- `Use ev_init() to initialize variables derived from eflag and vflag`_ +- `Use utils::numeric() functions instead of force->numeric()`_ +- `Use utils::open_potential() function to open potential files`_ +- `Simplify customized error messages`_ +- `Use of "override" instead of "virtual"`_ +- `Simplified and more compact neighbor list requests`_ + +---- + +Setting flags in the constructor +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +As LAMMPS gains additional functionality, new flags may need to be set +in the constructor or a class to signal compatibility with such features. +Most of the time the defaults are chosen conservatively, but sometimes +the conservative choice is the uncommon choice, and then those settings +need to be made when updating code. + +Pair styles: + + - ``manybody_flag``: set to 1 if your pair style is not pair-wise additive + - ``restartinfo``: set to 0 if your pair style does not store data in restart files + + +Rename of pack/unpack_comm() to pack/unpack_forward_comm() +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. versionchanged:: 8Aug2014 + +In this change set the functions to pack data into communication buffers +and to unpack data from communication buffers for :doc:`forward +communications ` were renamed from ``pack_comm()`` +and ``unpack_comm()`` to ``pack_forward_comm()`` and +``unpack_forward_comm()``, respectively. Also the meaning of the return +value of these functions was changed: rather than returning the number +of items per atom stored in the buffer, now the total number of items +added (or unpacked) needs to be returned. Here is an example from the +`PairEAM` class. Of course the member function declaration in corresponding +header file needs to be updated accordingly. + +Old: + +.. code-block:: C++ + + int PairEAM::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) + { + int m = 0; + for (int i = 0; i < n; i++) { + int j = list[i]; + buf[m++] = fp[j]; + } + return 1; + } + +New: + +.. code-block:: C++ + + int PairEAM::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) + { + int m = 0; + for (int i = 0; i < n; i++) { + int j = list[i]; + buf[m++] = fp[j]; + } + return m; + } + +.. note:: + + Because the various "pack" and "unpack" functions are defined in the + respective base classes as dummy functions doing nothing, and because + of the the name mismatch the custom versions in the derived class + will no longer be called, there will be no compilation error when + this change is not applied. Only calculations will suddenly produce + incorrect results because the required forward communication calls + will cease to function correctly. + +Use ev_init() to initialize variables derived from eflag and vflag +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. versionchanged:: 29Mar2019 + +There are several variables that need to be initialized based on +the values of the "eflag" and "vflag" variables and since sometimes +there are new bits added and new variables need to be set to 1 or 0. +To make this consistent, across all styles, there is now an inline +function ``ev_init(eflag, vflag)`` that makes those settings +consistently and calls either ``ev_setup()`` or ``ev_unset()``. +Example from a pair style: + +Old: + +.. code-block:: C++ + + if (eflag || vflag) ev_setup(eflag, vflag); + else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + +New: + +.. code-block:: C++ + + ev_init(eflag, vflag); + +Not applying this change will not cause a compilation error, but +can lead to inconsistent behavior and incorrect tallying of +energy or virial. + +Use utils::numeric() functions instead of force->numeric() +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. versionchanged:: 18Sep2020 + +The "numeric()" conversion functions (including "inumeric()", +"bnumeric()", and "tnumeric()") have been moved from the Force class to +the utils namespace. Also they take an additional argument that selects +whether the ``Error::all()`` or ``Error::one()`` function should be +called in case of an error. The former should be used when *all* MPI +processes call the conversion function and the latter *must* be used +when they are called from only one or a subset of the MPI processes. + +Old: + +.. code-block:: C++ + + val = force->numeric(FLERR, arg[1]); + num = force->inumeric(FLERR, arg[2]); + +New: + +.. code-block:: C++ + + val = utils::numeric(FLERR, true, arg[1], lmp); + num = utils::inumeric(FLERR, false, arg[2], lmp); + +.. seealso:: + + :cpp:func:`utils::numeric() `, + :cpp:func:`utils::inumeric() `, + :cpp:func:`utils::bnumeric() `, + :cpp:func:`utils::tnumeric() ` + +Use utils::open_potential() function to open potential files +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. versionchanged:: 18Sep2020 + +The :cpp:func:`utils::open_potential() +` function must be used to replace +calls to ``force->open_potential()`` and should be used to replace +``fopen()`` for opening potential files for reading. The custom +function does three additional steps compared to ``fopen()``: 1) it will +try to parse the ``UNITS:`` and ``DATE:`` metadata will stop with an +error on a units mismatch and will print the date info, if present, in +the log file; 2) for pair styles that support it, it will set up +possible automatic unit conversions based on the embedded unit +information and LAMMPS' current units setting; 3) it will not only try +to open a potential file at the given path, but will also search in the +folders listed in the ``LAMMPS_POTENTIALS`` environment variable. This +allows to keep potential files in a common location instead of having to +copy them around for simulations. + +Old: + +.. code-block:: C++ + + fp = force->open_potential(filename); + fp = fopen(filename, "r"); + +New: + +.. code-block:: C++ + + fp = utils::open_potential(filename, lmp); + +Simplify customized error messages +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. versionchanged:: 14May2021 + +Aided by features of the bundled {fmt} library, error messages now +can have a variable number of arguments and the string will be interpreted +as a {fmt} style format string so that custom error messages can be +easily customized without having to use temporary buffers and ``sprintf()``. +Example: + +Old: + +.. code-block:: C++ + + if (fptr == NULL) { + char str[128]; + sprintf(str,"Cannot open AEAM potential file %s",filename); + error->one(FLERR,str); + } + +New: + +.. code-block:: C++ + + if (fptr == nullptr) + error->one(FLERR, "Cannot open AEAM potential file {}: {}", filename, utils::getsyserror()); + +Use of "override" instead of "virtual" +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. versionchanged:: 17Feb2022 + +Since LAMMPS requires C++11 we switched to use the "override" keyword +instead of "virtual" to indicate polymorphism in derived classes. This +allows the C++ compiler to better detect inconsistencies when an +override is intended or not. Please note that "override" has to be +added to **all** polymorph functions in derived classes and "virtual" +*only* to the function in the base class (or the destructor). Here is +an example from the ``FixWallReflect`` class: + +Old: + +.. code-block:: C++ + + FixWallReflect(class LAMMPS *, int, char **); + virtual ~FixWallReflect(); + int setmask(); + void init(); + void post_integrate(); + +New: + +.. code-block:: C++ + + FixWallReflect(class LAMMPS *, int, char **); + ~FixWallReflect() override; + int setmask() override; + void init() override; + void post_integrate() override; + +This change set will neither cause a compilation failure, nor will it +change functionality, but if you plan to submit the updated code for +inclusion into the LAMMPS distribution, it will be requested for achieve +a consistent :doc:`programming style `. + +Simplified function names for forward and reverse communication +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. versionchanged:: 24Mar2022 + +Rather then using the function name to distinguish between the different +forward and reverse communication functions for styles, LAMMPS now uses +the type of the "this" pointer argument. + +Old: + +.. code-block:: C++ + + comm->forward_comm_pair(this); + comm->forward_comm_fix(this); + comm->forward_comm_compute(this); + comm->forward_comm_dump(this); + comm->reverse_comm_pair(this); + comm->reverse_comm_fix(this); + comm->reverse_comm_compute(this); + comm->reverse_comm_dump(this); + +New: + +.. code-block:: C++ + + comm->forward_comm(this); + comm->reverse_comm(this); + +This change is required or else the code will not compile. + +Simplified and more compact neighbor list requests +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. versionchanged:: 24Mar2022 + +This change set reduces the amount of code required to request a +neighbor list. It enforces consistency and no longer requires to change +internal data of the request. More information on neighbor list +requests can be :doc:`found here `. Example from the +``ComputeRDF`` class: + +Old: + +.. code-block:: C++ + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->compute = 1; + neighbor->requests[irequest]->occasional = 1; + if (cutflag) { + neighbor->requests[irequest]->cut = 1; + neighbor->requests[irequest]->cutoff = mycutneigh; + } + +New: + +.. code-block:: C++ + + auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); + if (cutflag) req->set_cutoff(mycutneigh); + +Public access to the ``NeighRequest`` class data members has been +removed so this update is *required* to avoid compilation failure. diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index 4e216828d3..79eccf037b 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -476,65 +476,6 @@ Doc page with :doc:`WARNING messages ` *Bonds defined but no bond types* The data file header lists bonds but no bond types. -*Bond/react: Cannot use fix bond/react with non-molecular systems* - Only systems with bonds that can be changed can be used. Atom_style - template does not qualify. - -*Bond/react: Invalid template atom ID in map file* - Atom IDs in molecule templates range from 1 to the number of atoms in the template. - -*Bond/react: Rmax cutoff is longer than pairwise cutoff* - This is not allowed because bond creation is done using the pairwise - neighbor list. - -*Bond/react: Molecule template ID for fix bond/react does not exist* - A valid molecule template must have been created with the molecule - command. - -*Bond/react: Reaction templates must contain the same number of atoms* - There should be a one-to-one correspondence between atoms in the - pre-reacted and post-reacted templates, as specified by the map file. - -*Bond/react: Unknown section in map file* - Please ensure reaction map files are properly formatted. - -*Bond/react: Atom/Bond type affected by reaction too close to template edge* - This means an atom which changes type or connectivity during the - reaction is too close to an 'edge' atom defined in the map - file. This could cause incorrect assignment of bonds, angle, etc. - Generally, this means you must include more atoms in your templates, - such that there are at least two atoms between each atom involved in - the reaction and an edge atom. - -*Bond/react: Fix bond/react needs ghost atoms from farther away* - This is because a processor needs to map the entire unreacted - molecule template onto simulation atoms it knows about. The - comm_modify cutoff command can be used to extend the communication - range. - -*Bond/react: A deleted atom cannot remain bonded to an atom that is not deleted* - Self-explanatory. - -*Bond/react: First neighbors of chiral atoms must be of mutually different types* - Self-explanatory. - -*Bond/react: Chiral atoms must have exactly four first neighbors* - Self-explanatory. - -*Bond/react: Molecule template 'Coords' section required for chiralIDs keyword* - The coordinates of atoms in the pre-reacted template are used to determine - chirality. - -*Bond/react special bond generation overflow* - The number of special bonds per-atom created by a reaction exceeds the - system setting. See the read_data or create_box command for how to - specify this value. - -*Bond/react topology/atom exceed system topology/atom* - The number of bonds, angles etc per-atom created by a reaction exceeds - the system setting. See the read_data or create_box command for how to - specify this value. - *Both restart files must use % or neither* Self-explanatory. @@ -1291,7 +1232,7 @@ Doc page with :doc:`WARNING messages ` *Cannot use chosen neighbor list style with lj/gromacs/kk* Self-explanatory. -*Cannot use chosen neighbor list style with lj/sdk/kk* +*Cannot use chosen neighbor list style with lj/spica/kk* That style is not supported by Kokkos. *Cannot use chosen neighbor list style with pair eam/kk* @@ -1659,10 +1600,10 @@ Doc page with :doc:`WARNING messages ` *Cannot use newton pair with lj/gromacs/gpu pair style* Self-explanatory. -*Cannot use newton pair with lj/sdk/coul/long/gpu pair style* +*Cannot use newton pair with lj/spica/coul/long/gpu pair style* Self-explanatory. -*Cannot use newton pair with lj/sdk/gpu pair style* +*Cannot use newton pair with lj/spica/gpu pair style* Self-explanatory. *Cannot use newton pair with lj96/cut/gpu pair style* @@ -3521,6 +3462,65 @@ Doc page with :doc:`WARNING messages ` acquire needed info, The comm_modify cutoff command can be used to extend the communication range. +*Fix bond/react: Cannot use fix bond/react with non-molecular systems* + Only systems with bonds that can be changed can be used. Atom_style + template does not qualify. + +*Fix bond/react: Invalid template atom ID in map file* + Atom IDs in molecule templates range from 1 to the number of atoms in the template. + +*Fix bond/react: Rmax cutoff is longer than pairwise cutoff* + This is not allowed because bond creation is done using the pairwise + neighbor list. + +*Fix bond/react: Molecule template ID for fix bond/react does not exist* + A valid molecule template must have been created with the molecule + command. + +*Fix bond/react: Reaction templates must contain the same number of atoms* + There should be a one-to-one correspondence between atoms in the + pre-reacted and post-reacted templates, as specified by the map file. + +*Fix bond/react: Unknown section in map file* + Please ensure reaction map files are properly formatted. + +*Fix bond/react: Atom/Bond type affected by reaction too close to template edge* + This means an atom which changes type or connectivity during the + reaction is too close to an 'edge' atom defined in the map + file. This could cause incorrect assignment of bonds, angle, etc. + Generally, this means you must include more atoms in your templates, + such that there are at least two atoms between each atom involved in + the reaction and an edge atom. + +*Fix bond/react: Fix bond/react needs ghost atoms from farther away* + This is because a processor needs to map the entire unreacted + molecule template onto simulation atoms it knows about. The + comm_modify cutoff command can be used to extend the communication + range. + +*Fix bond/react: A deleted atom cannot remain bonded to an atom that is not deleted* + Self-explanatory. + +*Fix bond/react: First neighbors of chiral atoms must be of mutually different types* + Self-explanatory. + +*Fix bond/react: Chiral atoms must have exactly four first neighbors* + Self-explanatory. + +*Fix bond/react: Molecule template 'Coords' section required for chiralIDs keyword* + The coordinates of atoms in the pre-reacted template are used to determine + chirality. + +*Fix bond/react special bond generation overflow* + The number of special bonds per-atom created by a reaction exceeds the + system setting. See the read_data or create_box command for how to + specify this value. + +*Fix bond/react topology/atom exceed system topology/atom* + The number of bonds, angles etc per-atom created by a reaction exceeds + the system setting. See the read_data or create_box command for how to + specify this value. + *Fix bond/swap cannot use dihedral or improper styles* These styles cannot be defined when using this fix. @@ -6782,7 +6782,7 @@ keyword to allow for additional bonds to be formed This is because the computation of constraint forces within a water molecule adds forces to atoms owned by other processors. -*Pair style lj/sdk/coul/long/gpu requires atom attribute q* +*Pair style lj/spica/coul/long/gpu requires atom attribute q* The atom style defined does not have this attribute. *Pair style nb3b/harmonic requires atom IDs* diff --git a/doc/src/Errors_warnings.rst b/doc/src/Errors_warnings.rst index ab06ac523c..f488eaaa88 100644 --- a/doc/src/Errors_warnings.rst +++ b/doc/src/Errors_warnings.rst @@ -68,14 +68,6 @@ Doc page with :doc:`ERROR messages ` length, multiplying by the number of bonds in the interaction (e.g. 3 for a dihedral) and adding a small amount of stretch. -*Bond/react: Atom affected by reaction too close to template edge* - This means an atom which changes type or connectivity during the - reaction is too close to an 'edge' atom defined in the superimpose - file. This could cause incorrect assignment of bonds, angle, etc. - Generally, this means you must include more atoms in your templates, - such that there are at least two atoms between each atom involved in - the reaction and an edge atom. - *Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero* Self-explanatory. @@ -206,12 +198,20 @@ Doc page with :doc:`ERROR messages ` *Fix SRD walls overlap but fix srd overlap not set* You likely want to set this in your input script. -* Fix bond/create is used multiple times or with fix bond/break - may not work as expected* +*Fix bond/create is used multiple times or with fix bond/break - may not work as expected* When using fix bond/create multiple times or in combination with fix bond/break, the individual fix instances do not share information about changes they made at the same time step and thus it may result in unexpected behavior. +*Fix bond/react: Atom affected by reaction too close to template edge* + This means an atom which changes type or connectivity during the + reaction is too close to an 'edge' atom defined in the superimpose + file. This could cause incorrect assignment of bonds, angle, etc. + Generally, this means you must include more atoms in your templates, + such that there are at least two atoms between each atom involved in + the reaction and an edge atom. + *Fix bond/swap will ignore defined angles* See the page for fix bond/swap for more info on this restriction. @@ -810,4 +810,3 @@ This will most likely cause errors in kinetic fluctuations. *Using pair tail corrections with pair_modify compute no* The tail corrections will thus not be computed. - diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index 3d7c7ad8dd..962810181f 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -110,6 +110,7 @@ Command Reference angles dihedrals impropers + dumps fix_modify_atc_commands Bibliography diff --git a/doc/src/Modify_style.rst b/doc/src/Modify_style.rst index 2ed83ed7c6..9b394f23a9 100644 --- a/doc/src/Modify_style.rst +++ b/doc/src/Modify_style.rst @@ -100,13 +100,14 @@ Documentation (strict) Contributions that add new styles or commands or augment existing ones must include the corresponding new or modified documentation in -`ReStructuredText format `_ (.rst files in the ``doc/src/`` folder). The -documentation shall be written in American English and the .rst file -must use only ASCII characters so it can be cleanly translated to PDF -files (via `sphinx `_ and PDFLaTeX). Special characters may be included via -embedded math expression typeset in a LaTeX subset. +`ReStructuredText format `_ (.rst files in the ``doc/src/`` +folder). The documentation shall be written in American English and the +.rst file must use only ASCII characters so it can be cleanly translated +to PDF files (via `sphinx `_ and PDFLaTeX). +Special characters may be included via embedded math expression typeset +in a LaTeX subset. -.. _rst: https://docutils.readthedocs.io/en/sphinx-docs/user/rst/quickstart.html +.. _rst: https://www.sphinx-doc.org/en/master/usage/restructuredtext/index.html When adding new commands, they need to be integrated into the sphinx documentation system, and the corresponding command tables and lists @@ -133,7 +134,7 @@ error free completion of the HTML and PDF build will be performed and also a spell check, a check for correct anchors and labels, and a check for completeness of references all styles in their corresponding tables and lists is run. In case the spell check reports false positives they -can be added to the file doc/utils/sphinx-config/false_positives.txt +can be added to the file ``doc/utils/sphinx-config/false_positives.txt`` Contributions that add or modify the library interface or "public" APIs from the C++ code or the Fortran module must include suitable doxygen diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index cb828de0a2..2880e138a9 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -36,7 +36,7 @@ page gives those details. * :ref:`BPM ` * :ref:`BROWNIAN ` * :ref:`CG-DNA ` - * :ref:`CG-SDK ` + * :ref:`CG-SPICA ` * :ref:`CLASS2 ` * :ref:`COLLOID ` * :ref:`COLVARS ` @@ -384,28 +384,30 @@ The CG-DNA package requires that also the `MOLECULE `_ and ---------- -.. _PKG-CG-SDK: +.. _PKG-CG-SPICA: -CG-SDK package +CG-SPICA package ------------------ **Contents:** Several pair styles and an angle style which implement the -coarse-grained SDK model of Shinoda, DeVane, and Klein which enables -simulation of ionic liquids, electrolytes, lipids and charged amino -acids. +coarse-grained SPICA (formerly called SDK) model which enables +simulation of biological or soft material systems. -**Author:** Axel Kohlmeyer (Temple U). +**Original Author:** Axel Kohlmeyer (Temple U). + +**Maintainers:** Yusuke Miyazaki and Wataru Shinoda (Okayama U). **Supporting info:** -* src/CG-SDK: filenames -> commands -* src/CG-SDK/README -* :doc:`pair_style lj/sdk/\* ` -* :doc:`angle_style sdk ` -* examples/PACKAGES/cgsdk +* src/CG-SPICA: filenames -> commands +* src/CG-SPICA/README +* :doc:`pair_style lj/spica/\* ` +* :doc:`angle_style spica ` +* examples/PACKAGES/cgspica * https://www.lammps.org/pictures.html#cg +* https://www.spica-ff.org/ ---------- diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index a280985f4c..cfe0460d05 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -78,10 +78,10 @@ whether an extra library is needed to build and use the package: - src/CG-DNA/README - PACKAGES/cgdna - no - * - :ref:`CG-SDK ` - - SDK coarse-graining model - - :doc:`pair_style lj/sdk ` - - PACKAGES/cgsdk + * - :ref:`CG-SPICA ` + - SPICA (SDK) coarse-graining model + - :doc:`pair_style lj/spica ` + - PACKAGES/cgspica - no * - :ref:`CLASS2 ` - class 2 force fields diff --git a/doc/src/angle_sdk.rst b/doc/src/angle_spica.rst similarity index 52% rename from doc/src/angle_sdk.rst rename to doc/src/angle_spica.rst index 50f4a5b360..4162ce5608 100644 --- a/doc/src/angle_sdk.rst +++ b/doc/src/angle_spica.rst @@ -1,32 +1,32 @@ -.. index:: angle_style sdk -.. index:: angle_style sdk/omp +.. index:: angle_style spica +.. index:: angle_style spica/omp -angle_style sdk command -======================= +angle_style spica command +========================= -Accelerator Variants: *sdk/omp* +Accelerator Variants: *spica/omp* Syntax """""" .. code-block:: LAMMPS - angle_style sdk + angle_style spica - angle_style sdk/omp + angle_style spica/omp Examples """""""" .. code-block:: LAMMPS - angle_style sdk + angle_style spica angle_coeff 1 300.0 107.0 Description """"""""""" -The *sdk* angle style is a combination of the harmonic angle potential, +The *spica* angle style is a combination of the harmonic angle potential, .. math:: @@ -34,10 +34,10 @@ The *sdk* angle style is a combination of the harmonic angle potential, where :math:`\theta_0` is the equilibrium value of the angle and :math:`K` a prefactor, with the *repulsive* part of the non-bonded -*lj/sdk* pair style between the atoms 1 and 3. This angle potential is -intended for coarse grained MD simulations with the CMM parameterization -using the :doc:`pair_style lj/sdk `. Relative to the -pair_style *lj/sdk*, however, the energy is shifted by +*lj/spica* pair style between the atoms 1 and 3. This angle potential is +intended for coarse grained MD simulations with the SPICA (formerly called SDK) parameterization +using the :doc:`pair_style lj/spica `. Relative to the +pair_style *lj/spica*, however, the energy is shifted by :math:`\epsilon`, to avoid sudden jumps. Note that the usual 1/2 factor is included in :math:`K`. @@ -51,9 +51,12 @@ The following coefficients must be defined for each angle type via the radians internally; hence :math:`K` is effectively energy per radian\^2. -The required *lj/sdk* parameters are extracted automatically from the +The required *lj/spica* parameters are extracted automatically from the pair_style. +Style *sdk*, the original implementation of style *spica*, is available +for backward compatibility. + ---------- .. include:: accel_styles.rst @@ -64,14 +67,14 @@ Restrictions """""""""""" This angle style can only be used if LAMMPS was built with the -CG-SDK package. See the :doc:`Build package ` doc +CG-SPICA package. See the :doc:`Build package ` doc page for more info. Related commands """""""""""""""" -:doc:`angle_coeff `, :doc:`angle_style harmonic `, :doc:`pair_style lj/sdk `, -:doc:`pair_style lj/sdk/coul/long ` +:doc:`angle_coeff `, :doc:`angle_style harmonic `, :doc:`pair_style lj/spica `, +:doc:`pair_style lj/spica/coul/long ` Default """"""" diff --git a/doc/src/angle_style.rst b/doc/src/angle_style.rst index 85d87618dd..e745524add 100644 --- a/doc/src/angle_style.rst +++ b/doc/src/angle_style.rst @@ -92,7 +92,7 @@ of (g,i,k,o,t) to indicate which accelerated styles exist. * :doc:`harmonic ` - harmonic angle * :doc:`mm3 ` - anharmonic angle * :doc:`quartic ` - angle with cubic and quartic terms -* :doc:`sdk ` - harmonic angle with repulsive SDK pair style between 1-3 atoms +* :doc:`spica ` - harmonic angle with repulsive SPICA pair style between 1-3 atoms * :doc:`table ` - tabulated by angle ---------- diff --git a/doc/src/compute_contact_atom.rst b/doc/src/compute_contact_atom.rst index 20dcbfae29..23b5f4639d 100644 --- a/doc/src/compute_contact_atom.rst +++ b/doc/src/compute_contact_atom.rst @@ -8,10 +8,11 @@ Syntax .. parsed-literal:: - compute ID group-ID contact/atom + compute ID group-ID contact/atom group2-ID * ID, group-ID are documented in :doc:`compute ` command * contact/atom = style name of this compute command +* group2-ID = optional argument to restrict which atoms to consider for contacts (see below) Examples """""""" @@ -19,6 +20,7 @@ Examples .. code-block:: LAMMPS compute 1 all contact/atom + compute 1 all contact/atom mygroup Description """"""""""" @@ -45,6 +47,9 @@ overview of LAMMPS output options. The per-atom vector values will be a number >= 0.0, as explained above. +The optional *group2-ID* argument allows to specify from which group atoms +contribute to the coordination number. Default setting is group 'all'. + Restrictions """""""""""" @@ -63,4 +68,7 @@ Related commands Default """"""" +*group2-ID* = all + + none diff --git a/doc/src/dump.rst b/doc/src/dump.rst index 843d2e4883..fb291a2bc3 100644 --- a/doc/src/dump.rst +++ b/doc/src/dump.rst @@ -1,4 +1,26 @@ .. index:: dump +.. index:: dump atom +.. index:: dump cfg +.. index:: dump custom +.. index:: dump dcd +.. index:: dump local +.. index:: dump xtc +.. index:: dump yaml +.. index:: dump xyz +.. index:: dump atom/gz +.. index:: dump cfg/gz +.. index:: dump custom/gz +.. index:: dump local/gz +.. index:: dump xyz/gz +.. index:: dump atom/mpiio +.. index:: dump cfg/mpiio +.. index:: dump custom/mpiio +.. index:: dump xyz/mpiio +.. index:: dump atom/zstd +.. index:: dump cfg/zstd +.. index:: dump custom/zstd +.. index:: dump xyz/zstd +.. index:: dump local/zstd dump command ============ diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index 0aeab34f60..9b16a7c133 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -1,4 +1,5 @@ .. index:: dump image +.. index:: dump movie dump image command ================== diff --git a/doc/src/dump_netcdf.rst b/doc/src/dump_netcdf.rst index d53a0a3b12..04790f4986 100644 --- a/doc/src/dump_netcdf.rst +++ b/doc/src/dump_netcdf.rst @@ -1,4 +1,5 @@ .. index:: dump netcdf +.. index:: dump netcdf/mpiio dump netcdf command =================== diff --git a/doc/src/dumps.rst b/doc/src/dumps.rst new file mode 100644 index 0000000000..4a8f387338 --- /dev/null +++ b/doc/src/dumps.rst @@ -0,0 +1,8 @@ +Dump Styles +############### + +.. toctree:: + :maxdepth: 1 + :glob: + + dump* diff --git a/doc/src/pair_sdk.rst b/doc/src/pair_spica.rst similarity index 57% rename from doc/src/pair_sdk.rst rename to doc/src/pair_spica.rst index f389079e15..74a069d8a2 100644 --- a/doc/src/pair_sdk.rst +++ b/doc/src/pair_spica.rst @@ -1,27 +1,27 @@ -.. index:: pair_style lj/sdk -.. index:: pair_style lj/sdk/gpu -.. index:: pair_style lj/sdk/kk -.. index:: pair_style lj/sdk/omp -.. index:: pair_style lj/sdk/coul/long -.. index:: pair_style lj/sdk/coul/long/gpu -.. index:: pair_style lj/sdk/coul/long/omp -.. index:: pair_style lj/sdk/coul/msm -.. index:: pair_style lj/sdk/coul/msm/omp +.. index:: pair_style lj/spica +.. index:: pair_style lj/spica/gpu +.. index:: pair_style lj/spica/kk +.. index:: pair_style lj/spica/omp +.. index:: pair_style lj/spica/coul/long +.. index:: pair_style lj/spica/coul/long/gpu +.. index:: pair_style lj/spica/coul/long/omp +.. index:: pair_style lj/spica/coul/msm +.. index:: pair_style lj/spica/coul/msm/omp -pair_style lj/sdk command -========================= +pair_style lj/spica command +=========================== -Accelerator Variants: *lj/sdk/gpu*, *lj/sdk/kk*, *lj/sdk/omp* +Accelerator Variants: *lj/spica/gpu*, *lj/spica/kk*, *lj/spica/omp* -pair_style lj/sdk/coul/long command -=================================== +pair_style lj/spica/coul/long command +===================================== -Accelerator Variants: *lj/sdk/coul/long/gpu*, *lj/sdk/coul/long/omp* +Accelerator Variants: *lj/spica/coul/long/gpu*, *lj/spica/coul/long/omp* -pair_style lj/sdk/coul/msm command -================================== +pair_style lj/spica/coul/msm command +==================================== -Accelerator Variants: *lj/sdk/coul/msm/omp* +Accelerator Variants: *lj/spica/coul/msm/omp* Syntax """""" @@ -30,14 +30,14 @@ Syntax pair_style style args -* style = *lj/sdk* or *lj/sdk/coul/long* +* style = *lj/spica* or *lj/spica/coul/long* * args = list of arguments for a particular style .. parsed-literal:: - *lj/sdk* args = cutoff + *lj/spica* args = cutoff cutoff = global cutoff for Lennard Jones interactions (distance units) - *lj/sdk/coul/long* args = cutoff (cutoff2) + *lj/spica/coul/long* args = cutoff (cutoff2) cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) @@ -46,21 +46,21 @@ Examples .. code-block:: LAMMPS - pair_style lj/sdk 2.5 + pair_style lj/spica 2.5 pair_coeff 1 1 lj12_6 1 1.1 2.8 - pair_style lj/sdk/coul/long 10.0 - pair_style lj/sdk/coul/long 10.0 12.0 + pair_style lj/spica/coul/long 10.0 + pair_style lj/spica/coul/long 10.0 12.0 pair_coeff 1 1 lj9_6 100.0 3.5 12.0 - pair_style lj/sdk/coul/msm 10.0 - pair_style lj/sdk/coul/msm 10.0 12.0 + pair_style lj/spica/coul/msm 10.0 + pair_style lj/spica/coul/msm 10.0 12.0 pair_coeff 1 1 lj9_6 100.0 3.5 12.0 Description """"""""""" -The *lj/sdk* styles compute a 9/6, 12/4, or 12/6 Lennard-Jones potential, +The *lj/spica* styles compute a 9/6, 12/4, 12/5, or 12/6 Lennard-Jones potential, given by .. math:: @@ -71,14 +71,20 @@ given by E = & \frac{3\sqrt{3}}{2} \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - \left(\frac{\sigma}{r}\right)^4 \right] \qquad r < r_c \\ + E = & \frac{12}{7}\left(\frac{12}{5}\right)^{\left(\frac{5}{7}\right)} \epsilon + \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^5 \right] + \qquad r < r_c \\ E = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - \left(\frac{\sigma}{r}\right)^6 \right] \qquad r < r_c -as required for the SDK Coarse-grained MD parameterization discussed in -:ref:`(Shinoda) ` and :ref:`(DeVane) `. Rc is the cutoff. +as required for the SPICA (formerly called SDK) and the pSPICA Coarse-grained MD parameterization discussed in +:ref:`(Shinoda) `, :ref:`(DeVane) `, :ref:`(Seo) `, and :ref:`(Miyazaki) `. +Rc is the cutoff. +Summary information on these force fields can be found at https://www.spica-ff.org -Style *lj/sdk/coul/long* computes the adds Coulombic interactions +Style *lj/spica/coul/long* computes the adds Coulombic interactions with an additional damping factor applied so it can be used in conjunction with the :doc:`kspace_style ` command and its *ewald* or *pppm* or *pppm/cg* option. The Coulombic cutoff @@ -92,7 +98,7 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* cg_type (lj9_6, lj12_4, or lj12_6) +* cg_type (lj9_6, lj12_4, lj12_5, or lj12_6) * epsilon (energy units) * sigma (distance units) * cutoff1 (distance units) @@ -108,11 +114,15 @@ and Coulombic interactions for this type pair. If both coefficients are specified, they are used as the LJ and Coulombic cutoffs for this type pair. -For *lj/sdk/coul/long* and *lj/sdk/coul/msm* only the LJ cutoff can be +For *lj/spica/coul/long* and *lj/spica/coul/msm* only the LJ cutoff can be specified since a Coulombic cutoff cannot be specified for an individual I,J type pair. All type pairs use the same global Coulombic cutoff specified in the pair_style command. +The original implementation of the above styles are +style *lj/sdk*, *lj/sdk/coul/long*, and *lj/sdk/coul/msm*, +and available for backward compatibility. + ---------- .. include:: accel_styles.rst @@ -123,24 +133,24 @@ Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" For atom type pairs I,J and I != J, the epsilon and sigma coefficients -and cutoff distance for all of the lj/sdk pair styles *cannot* be mixed, +and cutoff distance for all of the lj/spica pair styles *cannot* be mixed, since different pairs may have different exponents. So all parameters for all pairs have to be specified explicitly through the "pair_coeff" command. Defining then in a data file is also not supported, due to limitations of that file format. -All of the lj/sdk pair styles support the +All of the lj/spica pair styles support the :doc:`pair_modify ` shift option for the energy of the Lennard-Jones portion of the pair interaction. -The *lj/sdk/coul/long* pair styles support the +The *lj/spica/coul/long* pair styles support the :doc:`pair_modify ` table option since they can tabulate the short-range portion of the long-range Coulombic interaction. -All of the lj/sdk pair styles write their information to :doc:`binary restart files `, so pair_style and pair_coeff commands do +All of the lj/spica pair styles write their information to :doc:`binary restart files `, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file. -The lj/sdk and lj/cut/coul/long pair styles do not support +The lj/spica and lj/cut/coul/long pair styles do not support the use of the *inner*, *middle*, and *outer* keywords of the :doc:`run_style respa ` command. ---------- @@ -148,8 +158,8 @@ the use of the *inner*, *middle*, and *outer* keywords of the :doc:`run_style re Restrictions """""""""""" -All of the lj/sdk pair styles are part of the CG-SDK package. The -*lj/sdk/coul/long* style also requires the KSPACE package to be built +All of the lj/spica pair styles are part of the CG-SPICA package. The +*lj/spica/coul/long* style also requires the KSPACE package to be built (which is enabled by default). They are only enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. @@ -157,7 +167,7 @@ doc page for more info. Related commands """""""""""""""" -:doc:`pair_coeff `, :doc:`angle_style sdk ` +:doc:`pair_coeff `, :doc:`angle_style spica ` Default """"""" @@ -168,8 +178,16 @@ none .. _Shinoda3: -**(Shinoda)** Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007). +**(Shinoda)** Shinoda, DeVane, Klein, Mol Sim, 33, 27-36 (2007). .. _DeVane: **(DeVane)** Shinoda, DeVane, Klein, Soft Matter, 4, 2453-2462 (2008). + +.. _Seo: + +**(Seo)** Seo, Shinoda, J Chem Theory Comput, 15, 762-774 (2019). + +.. _Miyazaki: + +**(Miyazaki)** Miyazaki, Okazaki, Shinoda, J Chem Theory Comput, 16, 782-793 (2020). diff --git a/doc/src/pair_srp.rst b/doc/src/pair_srp.rst index ea094aa720..6c9a128447 100644 --- a/doc/src/pair_srp.rst +++ b/doc/src/pair_srp.rst @@ -1,18 +1,23 @@ .. index:: pair_style srp +.. index:: pair_style srp/react pair_style srp command ====================== +pair_style srp/react command +============================ Syntax """""" .. code-block:: LAMMPS pair_style srp cutoff btype dist keyword value ... + pair_style srp/react cutoff btype dist react-id keyword value ... * cutoff = global cutoff for SRP interactions (distance units) * btype = bond type to apply SRP interactions to (can be wildcard, see below) * distance = *min* or *mid* +* react-id = id of either fix bond/break or fix bond/create * zero or more keyword/value pairs may be appended * keyword = *exclude* @@ -36,13 +41,19 @@ Examples pair_coeff 1 2 none pair_coeff 2 2 srp 40.0 + fix create all bond/create 100 1 2 1.0 1 prob 0.2 19852 + pair_style hybrid dpd 1.0 1.0 12345 srp/react 0.8 * min create exclude yes + pair_coeff 1 1 dpd 60.0 50 1.0 + pair_coeff 1 2 none + pair_coeff 2 2 srp/react 40.0 + pair_style hybrid srp 0.8 2 mid pair_coeff 1 1 none pair_coeff 1 2 none pair_coeff 2 2 srp 100.0 0.8 Description -""""""""""" + Style *srp* computes a soft segmental repulsive potential (SRP) that acts between pairs of bonds. This potential is useful for preventing @@ -121,6 +132,18 @@ at the cutoff distance :math:`r_c`. ---------- +Pair style *srp/react* interfaces the pair style *srp* with the +bond breaking and formation mechanisms provided by fix *bond/break* +and fix *bond/create*, respectively. When using this pair style, whenever a +bond breaking (or formation) reaction occurs, the corresponding fictitious +particle is deleted (or inserted) during the same simulation time step as +the reaction. This is useful in the simulation of reactive systems involving +large polymeric molecules :ref:`(Palkar) ` where the segmental repulsive +potential is necessary to minimize topological violations, and also needs to be +turned on and off according to the progress of the reaction. + +---------- + Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" @@ -178,3 +201,8 @@ The default keyword value is exclude = yes. **(Sirk)** Sirk TW, Sliozberg YR, Brennan JK, Lisal M, Andzelm JW, J Chem Phys, 136 (13) 134903, 2012. + +.. _Palkar: + +**(Palkar)** Palkar V, Kuksenok O, J. Phys. Chem. B, 126 (1), 336-346, 2022 + diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index fe63cf402e..bb54b2a796 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -260,9 +260,9 @@ accelerated styles exist. * :doc:`lj/long/tip4p/long ` - long-range LJ and long-range Coulomb for TIP4P water * :doc:`lj/mdf ` - LJ potential with a taper function * :doc:`lj/relres ` - LJ using multiscale Relative Resolution (RelRes) methodology :ref:`(Chaimovich) `. -* :doc:`lj/sdk ` - LJ for SDK coarse-graining -* :doc:`lj/sdk/coul/long ` - LJ for SDK coarse-graining with long-range Coulomb -* :doc:`lj/sdk/coul/msm ` - LJ for SDK coarse-graining with long-range Coulomb via MSM +* :doc:`lj/spica ` - LJ for SPICA coarse-graining +* :doc:`lj/spica/coul/long ` - LJ for SPICA coarse-graining with long-range Coulomb +* :doc:`lj/spica/coul/msm ` - LJ for SPICA coarse-graining with long-range Coulomb via MSM * :doc:`lj/sf/dipole/sf ` - LJ with dipole interaction with shifted forces * :doc:`lj/smooth ` - smoothed Lennard-Jones potential * :doc:`lj/smooth/linear ` - linear smoothed LJ potential @@ -349,6 +349,7 @@ accelerated styles exist. * :doc:`spin/magelec ` - * :doc:`spin/neel ` - * :doc:`srp ` - +* :doc:`srp/react ` - * :doc:`sw ` - Stillinger-Weber 3-body potential * :doc:`sw/angle/table ` - Stillinger-Weber potential with tabulated angular term * :doc:`sw/mod ` - modified Stillinger-Weber 3-body potential diff --git a/doc/src/variable.rst b/doc/src/variable.rst index 9f76f78f45..d5c05a205e 100644 --- a/doc/src/variable.rst +++ b/doc/src/variable.rst @@ -685,7 +685,9 @@ of a run, according to this formula: The run begins on startstep and ends on stopstep. Startstep and stopstep can span multiple runs, using the *start* and *stop* keywords of the :doc:`run ` command. See the :doc:`run ` command for -details of how to do this. +details of how to do this. If called in between runs or during a +:doc:`run 0 ` command, the ramp(x,y) function will return the +value of x. The stagger(x,y) function uses the current timestep to generate a new timestep. X,y > 0 and x > y are required. The generated timesteps @@ -781,10 +783,14 @@ according to this formula: where dt = the timestep size. The run begins on startstep. Startstep can span multiple runs, using -the *start* keyword of the :doc:`run ` command. See the -:doc:`run ` command for details of how to do this. Note that the -:doc:`thermo_style ` keyword elaplong = -timestep-startstep. +the *start* keyword of the :doc:`run ` command. See the :doc:`run +` command for details of how to do this. Note that the +:doc:`thermo_style ` keyword elaplong = timestep-startstep. +If used between runs this function will return +the value according to the end of the last run or the value of x if +used before *any* runs. This function assumes the length of the time +step does not change and thus may not be used in combination with +:doc:`fix dt/reset `. The swiggle(x,y,z) and cwiggle(x,y,z) functions each take 3 arguments: x = value0, y = amplitude, z = period. They use the elapsed time to @@ -799,10 +805,14 @@ run, according to one of these formulas, where omega = 2 PI / period: where dt = the timestep size. The run begins on startstep. Startstep can span multiple runs, using -the *start* keyword of the :doc:`run ` command. See the -:doc:`run ` command for details of how to do this. Note that the -:doc:`thermo_style ` keyword elaplong = -timestep-startstep. +the *start* keyword of the :doc:`run ` command. See the :doc:`run +` command for details of how to do this. Note that the +:doc:`thermo_style ` keyword elaplong = timestep-startstep. +If used between runs these functions will return +the value according to the end of the last run or the value of x if +used before *any* runs. These functions assume the length of the time +step does not change and thus may not be used in combination with +:doc:`fix dt/reset `. ---------- diff --git a/doc/utils/check-styles.py b/doc/utils/check-styles.py index 9633c1080f..82de537863 100755 --- a/doc/utils/check-styles.py +++ b/doc/utils/check-styles.py @@ -60,7 +60,7 @@ reader = {} region = {} total = 0 -index_pattern = re.compile(r"^.. index:: (compute|fix|pair_style|angle_style|bond_style|dihedral_style|improper_style|kspace_style)\s+([a-zA-Z0-9/_]+)$") +index_pattern = re.compile(r"^.. index:: (compute|fix|pair_style|angle_style|bond_style|dihedral_style|improper_style|kspace_style|dump)\s+([a-zA-Z0-9/_]+)$") style_pattern = re.compile(r"(.+)Style\((.+),(.+)\)") upper = re.compile("[A-Z]+") gpu = re.compile("(.+)/gpu$") @@ -84,7 +84,8 @@ def load_index_entries_in_file(path): def load_index_entries(): index = {'compute': set(), 'fix': set(), 'pair_style': set(), 'angle_style': set(), - 'bond_style': set(), 'dihedral_style': set(), 'improper_style': set(), 'kspace_style': set()} + 'bond_style': set(), 'dihedral_style': set(), 'improper_style': set(), + 'kspace_style': set(), 'dump': set()} rst_files = glob(os.path.join(doc_dir, '*.rst')) for f in rst_files: for command_type, style in load_index_entries_in_file(f): @@ -254,8 +255,9 @@ for command_type, entries in index.items(): print("Total number of style index entries:", total_index) +skip_angle = ('sdk') skip_fix = ('python', 'NEIGH_HISTORY/omp','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species') -skip_pair = ('meam/c','lj/sf','reax/c') +skip_pair = ('meam/c','lj/sf','reax/c','lj/sdk','lj/sdk/coul/long','lj/sdk/coul/msm') skip_compute = ('pressure/cylinder') counter = 0 @@ -269,13 +271,14 @@ counter += check_style('Commands_pair.rst', doc_dir, ":doc:`(.+) `",pair counter += check_style('pair_style.rst', doc_dir, ":doc:`(.+) ` -",pair,'Pair',skip=skip_pair,suffix=False) counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) `",bond,'Bond',suffix=True) counter += check_style('bond_style.rst', doc_dir, ":doc:`(.+) ` -",bond,'Bond',suffix=False) -counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) `",angle,'Angle',suffix=True) -counter += check_style('angle_style.rst', doc_dir, ":doc:`(.+) ` -",angle,'Angle',suffix=False) +counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) `",angle,'Angle',skip=skip_angle,suffix=True) +counter += check_style('angle_style.rst', doc_dir, ":doc:`(.+) ` -",angle,'Angle',skip=skip_angle,suffix=False) counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) `",dihedral,'Dihedral',suffix=True) counter += check_style('dihedral_style.rst', doc_dir, ":doc:`(.+) ` -",dihedral,'Dihedral',suffix=False) counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) `",improper,'Improper',suffix=True) counter += check_style('improper_style.rst', doc_dir, ":doc:`(.+) ` -",improper,'Improper',suffix=False) counter += check_style('Commands_kspace.rst', doc_dir, ":doc:`(.+) `",kspace,'KSpace',suffix=True) +counter += check_style('Commands_dump.rst', doc_dir, ":doc:`(.+) `",dump,'Dump',suffix=True) if counter: print(f"Found {counter} issue(s) with style lists") @@ -284,12 +287,13 @@ counter = 0 counter += check_style_index("compute", compute, index["compute"], skip=['pressure/cylinder']) counter += check_style_index("fix", fix, index["fix"], skip=['python','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species']) -counter += check_style_index("angle_style", angle, index["angle_style"]) +counter += check_style_index("angle_style", angle, index["angle_style"], skip=['sdk']) counter += check_style_index("bond_style", bond, index["bond_style"]) counter += check_style_index("dihedral_style", dihedral, index["dihedral_style"]) counter += check_style_index("improper_style", improper, index["improper_style"]) counter += check_style_index("kspace_style", kspace, index["kspace_style"]) -counter += check_style_index("pair_style", pair, index["pair_style"], skip=['meam/c', 'lj/sf','reax/c']) +counter += check_style_index("dump", dump, index["dump"]) +counter += check_style_index("pair_style", pair, index["pair_style"], skip=['meam/c','lj/sf','reax/c','lj/sdk','lj/sdk/coul/long','lj/sdk/coul/msm']) if counter: print(f"Found {counter} issue(s) with style index") diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index ade1f8794f..9006f99e50 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -291,6 +291,7 @@ blocksize blueviolet bn bni +bnumeric bo Bochkarev Bochum @@ -423,6 +424,8 @@ CGDNA cgs cgsdk CGSDK +cgspica +CGSPICA Chaimovich Chalopin Champaign @@ -1480,6 +1483,7 @@ intra intralayer intramolecular ints +inumeric inv invariants inversed @@ -1697,6 +1701,7 @@ kTln ktypeN Kub Kubo +Kuksenok Kumagai Kumar Kurebayashi @@ -2086,6 +2091,7 @@ Mishin Mishra mistyped mistyrose +Miyazaki Mj mK mkdir @@ -2486,6 +2492,7 @@ ohenrich ok Okabe Okamoto +Okazaki O'Keefe OKeefe oldlace @@ -2701,6 +2708,7 @@ polydispersity polyelectrolyte polyhedra Polym +polymorph polymorphism Ponder popen @@ -2753,6 +2761,7 @@ pscrozi pseudodynamics pseudopotential pSp +pSPICA Pstart Pstop pstyle @@ -3115,6 +3124,7 @@ semiaxes semimetals Semin Sensable +Seo Sep seqdep Serpico @@ -3226,6 +3236,8 @@ Spellmeyer Speybroeck sph SPH +spica +SPICA Spickermann splined spparks @@ -3454,6 +3466,7 @@ tmin Tmin tmp tN +tnumeric Tobias Toennies Tohoku @@ -3733,6 +3746,7 @@ wallstyle walltime Waltham Waroquier +Wataru wavepacket wB Wbody diff --git a/examples/PACKAGES/cgsdk/README b/examples/PACKAGES/cgspica/README similarity index 60% rename from examples/PACKAGES/cgsdk/README rename to examples/PACKAGES/cgspica/README index 09b9b0a8ea..448bdda2a7 100644 --- a/examples/PACKAGES/cgsdk/README +++ b/examples/PACKAGES/cgspica/README @@ -1,7 +1,8 @@ -LAMMPS CG-SDK example problems +LAMMPS CG-SPICA example problems -Each of these sub-directories contains a sample problem for the SDK -coarse grained MD potentials that you can run with LAMMPS. +Each of these sub-directories contains a sample problem for +the SPICA (formerly called SDK) coarse grained MD potentials +that you can run with LAMMPS. These are the two sample systems @@ -9,11 +10,11 @@ peg-verlet: coarse grained PEG surfactant/water mixture lamella verlet version this example uses the plain LJ term only, no charges. two variants are provided regular harmonic angles and - the SDK variant that includes 1-3 LJ repulsion. + the SPICA variant that includes 1-3 LJ repulsion. sds-monolayer: coarse grained SDS surfactant monolayers at water/vapor interface. - this example uses the SDK LJ term with coulomb and shows + this example uses the SPICA LJ term with coulomb and shows how to use the combined coulomb style vs. hybrid/overlay with possible optimizations due to the small number of charged particles in this system diff --git a/examples/PACKAGES/cgsdk/peg-verlet/data.pegc12e8.gz b/examples/PACKAGES/cgspica/peg-verlet/data.pegc12e8.gz similarity index 100% rename from examples/PACKAGES/cgsdk/peg-verlet/data.pegc12e8.gz rename to examples/PACKAGES/cgspica/peg-verlet/data.pegc12e8.gz diff --git a/examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8 b/examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8 similarity index 93% rename from examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8 rename to examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8 index b8e71b849f..037c1334a7 100644 --- a/examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8 +++ b/examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8 @@ -9,7 +9,7 @@ atom_style angle processors * * 1 # read topology and force field -pair_style lj/sdk 15.0 +pair_style lj/sdk 15.0 # compatible with "lj/spica" bond_style harmonic angle_style harmonic special_bonds lj/coul 0.0 0.0 1.0 diff --git a/examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8-angle b/examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8-angle similarity index 87% rename from examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8-angle rename to examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8-angle index 32773f4950..35b5fcdeb7 100644 --- a/examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8-angle +++ b/examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8-angle @@ -9,9 +9,9 @@ atom_style angle processors * * 1 # read topology and force field -pair_style lj/sdk 15.0 +pair_style lj/sdk 15.0 # compatible with "lj/spica" bond_style harmonic -angle_style sdk +angle_style sdk # compatible with "spica" special_bonds lj/coul 0.0 0.0 1.0 read_data data.pegc12e8.gz diff --git a/examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1 b/examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1 similarity index 100% rename from examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1 rename to examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1 diff --git a/examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4 b/examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4 similarity index 100% rename from examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4 rename to examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4 diff --git a/examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.1 b/examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8.g++.1 similarity index 100% rename from examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.1 rename to examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8.g++.1 diff --git a/examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.4 b/examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8.g++.4 similarity index 100% rename from examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.4 rename to examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8.g++.4 diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/data.sds.gz b/examples/PACKAGES/cgspica/sds-monolayer/data.sds.gz similarity index 100% rename from examples/PACKAGES/cgsdk/sds-monolayer/data.sds.gz rename to examples/PACKAGES/cgspica/sds-monolayer/data.sds.gz diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/in.sds-hybrid b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-hybrid similarity index 91% rename from examples/PACKAGES/cgsdk/sds-monolayer/in.sds-hybrid rename to examples/PACKAGES/cgspica/sds-monolayer/in.sds-hybrid index eb3eca9c96..9fc1416635 100644 --- a/examples/PACKAGES/cgsdk/sds-monolayer/in.sds-hybrid +++ b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-hybrid @@ -5,9 +5,9 @@ dimension 3 atom_style full processors * * 1 -pair_style hybrid/overlay lj/sdk 15.0 coul/long 26.5 +pair_style hybrid/overlay lj/sdk 15.0 coul/long 26.5 # "lj/sdk" is compatible with "lj/spica" bond_style harmonic -angle_style sdk +angle_style sdk # compatible with "spica" special_bonds lj/coul 0.0 0.0 1.0 read_data data.sds.gz diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/in.sds-regular b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular similarity index 91% rename from examples/PACKAGES/cgsdk/sds-monolayer/in.sds-regular rename to examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular index 217c15697e..e64882aaa0 100644 --- a/examples/PACKAGES/cgsdk/sds-monolayer/in.sds-regular +++ b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular @@ -5,9 +5,9 @@ dimension 3 atom_style full processors * * 1 -pair_style lj/sdk/coul/long 15.0 +pair_style lj/sdk/coul/long 15.0 # compatible with "lj/spica/coul/long" bond_style harmonic -angle_style sdk +angle_style sdk # compatible with "spica" special_bonds lj/coul 0.0 0.0 1.0 read_data data.sds.gz diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.1 b/examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-hybrid.g++.1 similarity index 100% rename from examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.1 rename to examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-hybrid.g++.1 diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.4 b/examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-hybrid.g++.4 similarity index 100% rename from examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.4 rename to examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-hybrid.g++.4 diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.1 b/examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-regular.g++.1 similarity index 100% rename from examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.1 rename to examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-regular.g++.1 diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.4 b/examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-regular.g++.4 similarity index 100% rename from examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.4 rename to examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-regular.g++.4 diff --git a/examples/PACKAGES/srp_react/README b/examples/PACKAGES/srp_react/README new file mode 100644 index 0000000000..acd15581c2 --- /dev/null +++ b/examples/PACKAGES/srp_react/README @@ -0,0 +1,16 @@ +This directory contains an input script for performing +simulations with the srp/react pair style. The pair style +srp/react interfaces fix bond/break and fix bond/create commands +with the segmental repulsive potential. This is useful in simulating +reactions with soft potentials such as DPD where minimizing +topological violations is important. + +The input script in.srp_react is an example of a simulation of +a degrading nanogel particle. An initial equilibrated structure +of a nanogel particle (prior to degradation) is read from the +restart file. The degradation reaction is simulated via +the fix bond/break command. The simulation will generate the +file bonds_broken.txt containing the number of bonds +broken and fraction of bonds intact over the simulation time. +For more details see the LAMMPS online documentation and the +paper: Palkar, V., & Kuksenok, O. (2022). JPC B, 126, 336. diff --git a/examples/PACKAGES/srp_react/gel_equil.dat b/examples/PACKAGES/srp_react/gel_equil.dat new file mode 100644 index 0000000000..2810b3e88f --- /dev/null +++ b/examples/PACKAGES/srp_react/gel_equil.dat @@ -0,0 +1,22959 @@ +LAMMPS data file via write_data, version 23 Jun 2022, timestep = 100000 + +11017 atoms +6 atom types +892 bonds +2 bond types + +0 15 xlo xhi +0 15 ylo yhi +0 15 zlo zhi + +Masses + +1 1 +2 1 +3 1 +4 1 +5 1 +6 1 + +Bond Coeffs # harmonic + +1 500 0.7 +2 500 0.7 + +Atoms # molecular + +3219 0 5 1.5005152028734012 0.5011364106673206 0.2656058939414602 0 0 1 +7899 0 5 1.873972462657195 0.5245856049803095 0.022037513075714443 1 1 -2 +5762 0 5 2.2443993617410314 0.13004729397394033 0.46822806718201093 1 1 0 +8458 0 5 2.808587147924791 0.4715466695566604 0.524827158633283 2 1 1 +6738 0 5 3.458421236793845 0.5555112144892218 0.1210724034170614 1 0 1 +8269 0 5 4.20805662626085 0.19300434177544545 0.6810891498997496 1 0 1 +3777 0 5 4.960191961793781 0.4469516722632163 0.04856537035763211 1 2 -1 +4385 0 5 5.658254046818459 0.2737968300186665 0.6879426463492988 -1 1 2 +1392 0 5 6.268347270596708 0.5577038146905352 0.1810914458158609 1 1 -1 +10017 0 5 7.591038028702929 0.275989443369413 0.32138036854913415 0 -2 1 +6287 0 5 8.212592205045159 0.42225179623982767 0.14546051411282387 -2 0 4 +6309 0 5 9.35261437338795 0.22709690439889416 0.7461467800277126 -2 1 2 +9127 0 5 9.718718176668961 0.30744077177649454 0.21034224389153003 1 -1 -2 +9105 0 5 10.28385034238194 0.005462995749118153 0.5642497751418494 -2 2 1 +6330 0 5 11.025362345587864 0.22679342494519958 0.17769906179027134 -1 2 5 +1715 0 5 12.254908748050559 0.5305101186951888 0.2516495130178333 -1 -3 0 +8607 0 5 11.986465444147205 0.09007394677434713 0.2014906809278092 -3 -1 0 +9823 0 5 12.851769244756165 0.5856383576235848 0.7306022712509448 -1 0 1 +5729 0 5 13.07706822679925 0.5834089918568681 0.02541658755551834 -1 0 3 +4599 0 5 14.3006432981395 0.4795454649934476 0.0718057353930579 1 1 1 +6194 0 5 0.8332134066256138 0.8303212635125409 0.1752446964226246 -1 1 4 +4860 0 5 0.6598577611886791 0.8647132351499043 0.6502557765360423 -1 1 0 +4417 0 5 2.406637337264863 1.0345440775024972 0.7378486222457168 2 1 1 +6428 0 5 3.2529970037309384 1.0046340888762328 0.7149294237863164 2 2 -1 +1540 0 5 3.835054771328771 1.2767902763979244 0.3049539946417776 -2 -2 1 +1948 0 5 4.562821198897361 0.933518777341796 0.1949022634259638 3 1 1 +1986 0 5 5.3651121669284585 1.1838967853624456 0.1468474622255445 2 -2 2 +8283 0 5 5.927484096974077 0.9985334834777598 0.12372134548723296 -2 1 0 +3684 0 5 6.7490160833191615 0.9699085931056187 0.17331641863113223 2 2 1 +9590 0 5 7.167770555388041 0.6569274905142333 0.5469993815043097 2 0 0 +1941 0 5 7.569675501071159 1.227918599890307 0.12038702602212172 0 -1 0 +3885 0 5 8.438206573249012 0.7653654008240195 0.5239458288207297 4 1 1 +5638 0 5 8.999409285814304 0.8407401901100955 0.46723866794196206 1 0 3 +3771 0 5 9.496268081330884 0.6598588623393987 0.0010826952732490014 -1 -1 2 +3491 0 5 10.018834307236057 1.2121955216878533 0.14972071285722133 2 2 1 +8615 0 5 10.321752687469232 0.7770923024054912 0.03130372322116415 1 -1 3 +9455 0 5 11.058629868457551 0.7728107432079548 0.5639552271817185 -2 0 0 +8621 0 5 11.41108054656954 1.068871526570746 0.06042087920021335 -2 -1 1 +3510 0 5 11.84810049098792 1.2828230014620252 0.073218638098472 2 3 2 +1919 0 5 13.632820944517443 0.7716189516750823 0.5651949840092972 1 -1 0 +7540 0 5 13.814436807516126 0.8121225163803308 0.04664657312441694 -3 1 -1 +3548 0 5 14.67362541674211 0.7294097069074191 0.6402123789066153 0 1 1 +7642 0 5 0.15498947012968745 1.306617012067068 0.08604750076552076 0 0 2 +4021 0 5 1.1370305898186113 1.6023621544421545 0.46489593446790733 -1 1 2 +7318 0 5 1.586127738226952 1.3605435075593517 0.5541483422894942 -1 0 0 +3332 0 5 2.4075713904241596 1.7983920882850717 0.3446492533132609 1 -2 1 +7913 0 5 3.190863968265804 1.4864046228632446 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+variable rseedbreak equal 6777 + +# simulation time +#*********************************************** +variable mainsteps equal 10000 + +# simulation setup +#*********************************************** +units lj +atom_style molecular +boundary p p p +bond_style harmonic +#lattice fcc 3.0 +comm_modify cutoff 4.0 vel yes + +# initial nanogel +#*********************************************** +read_data gel_equil.dat + +# define groups, create solvent atoms +#************************************************** +group Npoly type 1 2 3 4 +group water type 5 +group N_all type 1 2 3 4 5 + +# density check +#*********************************************** +variable N_atoms equal count(all) +variable tdens equal count(all)/vol +print "The system density is now ${tdens}" + +# bond break settings +# #*********************************************** +fix break N_all bond/break ${breakstep} 2 0 prob ${probbreak} ${rseedbreak} + +# interaction parameter setting +#*********************************************** +mass * 1.0 +bond_coeff * 500.0 0.70 +special_bonds lj 1 1 1 +newton on + +pair_style hybrid dpd 1.0 1.0 ${rseeddpd} srp/react 0.8 * mid break +#*********************************************** +pair_coeff *5 *5 dpd 78.000 4.5 1.0 +pair_coeff *4 5 dpd 79.500 4.5 1.0 +pair_coeff *5 6 none +pair_coeff 6 6 srp/react 80.00 0.800 + +# initial velocity +#*********************************************** +velocity all create 1.0 ${rseedvel} dist gaussian mom yes + +# integrator control +#*********************************************** +neighbor 0.3 bin +neigh_modify every 1 delay 5 check no +timestep 0.02 + +# Access variables of fix bond/break +#********************************************** +variable Nbreak equal f_break[2] # Number of bonds broken +variable TIME equal time + +# ensemble setting +#*********************************************** +fix 1 all nve + +# print bonds breaking stats +# *********************************************** +variable TotBreak equal 100 # total breakable bonds in current system +fix print_bonds_broken all print 100 "${TIME} ${Nbreak} $((v_TotBreak-v_Nbreak)/v_TotBreak)" file bonds_broken.txt screen no title "time bonds_broken fraction_bonds_intact" + +# thermo output +#*********************************************** +thermo 100 +thermo_style custom step temp pe ke etotal epair +thermo_modify flush yes norm no + +reset_timestep 0 +#dump 1 Npoly custom 5000 traj.lammpstrj id type x y z +#********************************************* +run ${mainsteps} +#*********************************************** diff --git a/lib/gpu/Makefile.hip b/lib/gpu/Makefile.hip index 9b6087bcc3..f5a0d03608 100644 --- a/lib/gpu/Makefile.hip +++ b/lib/gpu/Makefile.hip @@ -1,6 +1,9 @@ # /* ---------------------------------------------------------------------- # Generic Linux Makefile for HIP -# - export HIP_PLATFORM=amd (or nvcc) before execution +# - export HIP_PATH=/path/to/HIP/install path to the HIP implementation +# such as hipamd or CHIP-SPV. +# - export HIP_PLATFORM= specify the HIP platform to use. +# Optional. If not set, will be determined by ${HIP_PATH}/bin/hipconfig. # - change HIP_ARCH for your GPU # ------------------------------------------------------------------------- */ @@ -20,41 +23,62 @@ HIP_OPTS = -O3 HIP_HOST_OPTS = -Wno-deprecated-declarations -fopenmp HIP_HOST_INCLUDE = +ifndef HIP_PATH +$(error HIP_PATH is not set) +endif + +ifndef HIP_PLATFORM + HIP_PLATFORM=$(shell $(HIP_PATH)/bin/hipconfig --platform) +endif +HIP_COMPILER=$(shell $(HIP_PATH)/bin/hipconfig --compiler) + # use device sort # requires linking with hipcc and hipCUB + (rocPRIM or CUB for AMD or Nvidia respectively) +ifneq (spirv,$(HIP_PLATFORM)) +# hipCUB not aviable for CHIP-SPV HIP_HOST_OPTS += -DUSE_HIP_DEVICE_SORT +endif # path to cub HIP_HOST_INCLUDE += -I./ # path to hipcub HIP_HOST_INCLUDE += -I$(HIP_PATH)/../include ifeq (amd,$(HIP_PLATFORM)) - # newer version of ROCm (5.1+) require c++14 for rocprim - HIP_OPTS += -std=c++14 +# newer version of ROCm (5.1+) require c++14 for rocprim +HIP_OPTS += -std=c++14 endif # use mpi HIP_HOST_OPTS += -DMPI_GERYON -DUCL_NO_EXIT # this settings should match LAMMPS Makefile -MPI_COMP_OPTS = $(shell mpicxx --showme:compile) +# automatic flag detection for OpenMPI +ifeq ($(shell mpicxx --showme:compile >/dev/null 2>&1; echo $$?), 0) +MPI_COMP_OPTS = $(shell mpicxx --showme:compile) -DOMPI_SKIP_MPICXX=1 MPI_LINK_OPTS = $(shell mpicxx --showme:link) - -HIP_PATH ?= $(wildcard /opt/rocm/hip) -HIP_PLATFORM=$(shell $(HIP_PATH)/bin/hipconfig --platform) -HIP_COMPILER=$(shell $(HIP_PATH)/bin/hipconfig --compiler) +# automatic flag detection for MPICH +else ifeq ($(shell mpicxx -compile_info >/dev/null 2>&1; echo $$?),0) +MPI_COMP_OPTS = $(filter -I%,$(shell mpicxx -compile_info)) -DMPICH_IGNORE_CXX_SEEK +MPI_LINK_OPTS = $(filter -Wl%,$(shell mpicxx -link_info)) $(filter -L%,$(shell mpicxx -link_info)) $(filter -l%,$(shell mpicxx -link_info)) +# for other MPI libs: must set flags manually, if needed +else +MPI_COMP_OPTS = +MPI_LINK_OPTS = +endif ifeq (hcc,$(HIP_PLATFORM)) - # possible values: gfx803,gfx900,gfx906 - HIP_ARCH = gfx906 +# possible values: gfx803,gfx900,gfx906 +HIP_ARCH = gfx906 else ifeq (amd,$(HIP_PLATFORM)) - # possible values: gfx803,gfx900,gfx906 - HIP_ARCH = gfx906 +# possible values: gfx803,gfx900,gfx906 +HIP_ARCH = gfx906 else ifeq (nvcc,$(HIP_PLATFORM)) - HIP_OPTS += --use_fast_math - HIP_ARCH = -gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_32,code=[sm_32,compute_32] -gencode arch=compute_35,code=[sm_35,compute_35] \ +HIP_OPTS += --use_fast_math +HIP_ARCH = -gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_32,code=[sm_32,compute_32] -gencode arch=compute_35,code=[sm_35,compute_35] \ -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] -gencode arch=compute_53,code=[sm_53,compute_53]\ -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] -gencode arch=compute_62,code=[sm_62,compute_62]\ -gencode arch=compute_70,code=[sm_70,compute_70] -gencode arch=compute_72,code=[sm_72,compute_72] -gencode arch=compute_75,code=[sm_75,compute_75] +else ifeq (spirv,$(HIP_PLATFORM)) +HIP_ARCH = spirv endif BIN_DIR = . @@ -71,7 +95,15 @@ BSH = /bin/sh HIP_OPTS += -DUSE_HIP $(HIP_PRECISION) HIP_GPU_OPTS += $(HIP_OPTS) -I./ -ifeq (clang,$(HIP_COMPILER)) +ifeq (spirv,$(HIP_PLATFORM)) + HIP_HOST_OPTS += -fPIC + HIP_GPU_CC = $(HIP_PATH)/bin/hipcc -c + HIP_GPU_OPTS_S = + HIP_GPU_OPTS_E = + HIP_KERNEL_SUFFIX = .cpp + HIP_LIBS_TARGET = + export HCC_AMDGPU_TARGET := $(HIP_ARCH) +else ifeq (clang,$(HIP_COMPILER)) HIP_HOST_OPTS += -fPIC HIP_GPU_CC = $(HIP_PATH)/bin/hipcc --genco HIP_GPU_OPTS_S = --offload-arch=$(HIP_ARCH) diff --git a/lib/gpu/lal_lj_sdk.cpp b/lib/gpu/lal_lj_spica.cpp similarity index 81% rename from lib/gpu/lal_lj_sdk.cpp rename to lib/gpu/lal_lj_spica.cpp index 0da094c953..8ba13853a6 100644 --- a/lib/gpu/lal_lj_sdk.cpp +++ b/lib/gpu/lal_lj_spica.cpp @@ -1,9 +1,9 @@ /*************************************************************************** - lj_sdk.cpp + lj_spica.cpp ------------------- W. Michael Brown (ORNL) - Class for acceleration of the lj/sdk/cut pair style + Class for acceleration of the lj/spica/cut pair style __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) @@ -14,14 +14,14 @@ ***************************************************************************/ #if defined(USE_OPENCL) -#include "lj_sdk_cl.h" +#include "lj_spica_cl.h" #elif defined(USE_CUDART) -const char *lj_sdk=0; +const char *lj_spica=0; #else -#include "lj_sdk_cubin.h" +#include "lj_spica_cubin.h" #endif -#include "lal_lj_sdk.h" +#include "lal_lj_spica.h" #include namespace LAMMPS_AL { #define CGCMMT CGCMM @@ -53,33 +53,33 @@ int CGCMMT::init(const int ntypes, double **host_cutsq, const double gpu_split, FILE *_screen) { int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, - _screen,lj_sdk,"k_lj_sdk"); + _screen,lj_spica,"k_lj_spica"); if (success!=0) return success; // If atom type constants fit in shared memory use fast kernel - int sdk_types=ntypes; + int spica_types=ntypes; shared_types=false; int max_shared_types=this->device->max_shared_types(); - if (sdk_types<=max_shared_types && this->_block_size>=max_shared_types) { - sdk_types=max_shared_types; + if (spica_types<=max_shared_types && this->_block_size>=max_shared_types) { + spica_types=max_shared_types; shared_types=true; } - _sdk_types=sdk_types; + _spica_types=spica_types; // Allocate a host write buffer for data initialization - UCL_H_Vec host_write(sdk_types*sdk_types*32,*(this->ucl_device), + UCL_H_Vec host_write(spica_types*spica_types*32,*(this->ucl_device), UCL_WRITE_ONLY); - for (int i=0; iucl_device),UCL_READ_ONLY); - this->atom->type_pack4(ntypes,sdk_types,lj1,host_write,host_cutsq, + lj1.alloc(spica_types*spica_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,spica_types,lj1,host_write,host_cutsq, host_cg_type,host_lj1,host_lj2); - lj3.alloc(sdk_types*sdk_types,*(this->ucl_device),UCL_READ_ONLY); - this->atom->type_pack4(ntypes,sdk_types,lj3,host_write,host_lj3,host_lj4, + lj3.alloc(spica_types*spica_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,spica_types,lj3,host_write,host_lj3,host_lj4, host_offset); UCL_H_Vec dview; @@ -132,7 +132,7 @@ int CGCMMT::loop(const int eflag, const int vflag) { } else { this->k_pair.set_size(GX,BX); this->k_pair.run(&this->atom->x, &lj1, &lj3, - &_sdk_types, &sp_lj, &this->nbor->dev_nbor, + &_spica_types, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom); diff --git a/lib/gpu/lal_lj_sdk.cu b/lib/gpu/lal_lj_spica.cu similarity index 93% rename from lib/gpu/lal_lj_sdk.cu rename to lib/gpu/lal_lj_spica.cu index 1bd9a93d5e..bae8bd57fa 100644 --- a/lib/gpu/lal_lj_sdk.cu +++ b/lib/gpu/lal_lj_spica.cu @@ -1,9 +1,9 @@ // ************************************************************************** -// lj_sdk.cu +// lj_spica.cu // ------------------- // W. Michael Brown (ORNL) // -// Device code for acceleration of the lj/sdk pair style +// Device code for acceleration of the lj/spica pair style // // __________________________________________________________________________ // This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) @@ -24,7 +24,7 @@ _texture_2d( pos_tex,int4); #define pos_tex x_ #endif -__kernel void k_lj_sdk(const __global numtyp4 *restrict x_, +__kernel void k_lj_spica(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict lj1, const __global numtyp4 *restrict lj3, const int lj_types, @@ -91,6 +91,9 @@ __kernel void k_lj_sdk(const __global numtyp4 *restrict x_, } else if (lj1[mtype].y == 1) { inv2=r2inv*ucl_sqrt(r2inv); inv1=inv2*inv2; + } else if (lj1[mtype].y == 4) { + inv1=r2inv*r2inv*ucl_sqrt(r2inv); + inv2=inv1*r2inv; } else { inv1=r2inv*r2inv*r2inv; inv2=inv1; @@ -119,7 +122,7 @@ __kernel void k_lj_sdk(const __global numtyp4 *restrict x_, ans,engv); } -__kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_, +__kernel void k_lj_spica_fast(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict lj1_in, const __global numtyp4 *restrict lj3_in, const __global numtyp *restrict sp_lj_in, @@ -192,6 +195,9 @@ __kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_, } else if (lj1[mtype].y == (numtyp)1) { inv2=r2inv*ucl_sqrt(r2inv); inv1=inv2*inv2; + } else if (lj1[mtype].y == (numtyp)4) { + inv1=r2inv*r2inv*ucl_sqrt(r2inv); + inv2=inv1*r2inv; } else { inv1=r2inv*r2inv*r2inv; inv2=inv1; diff --git a/lib/gpu/lal_lj_sdk.h b/lib/gpu/lal_lj_spica.h similarity index 95% rename from lib/gpu/lal_lj_sdk.h rename to lib/gpu/lal_lj_spica.h index 043bafdda8..ed6e5ab096 100644 --- a/lib/gpu/lal_lj_sdk.h +++ b/lib/gpu/lal_lj_spica.h @@ -1,9 +1,9 @@ /*************************************************************************** - lj_sdk.h + lj_spica.h ------------------- W. Michael Brown (ORNL) - Class for acceleration of the lj/sdk pair style + Class for acceleration of the lj/spica pair style __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) @@ -67,7 +67,7 @@ class CGCMM : public BaseAtomic { bool shared_types; /// Number of atom types - int _sdk_types; + int _spica_types; private: bool _allocated; diff --git a/lib/gpu/lal_lj_sdk_ext.cpp b/lib/gpu/lal_lj_spica_ext.cpp similarity index 89% rename from lib/gpu/lal_lj_sdk_ext.cpp rename to lib/gpu/lal_lj_spica_ext.cpp index 4497233861..1467c1806a 100644 --- a/lib/gpu/lal_lj_sdk_ext.cpp +++ b/lib/gpu/lal_lj_spica_ext.cpp @@ -1,9 +1,9 @@ /*************************************************************************** - lj_sdk.h + lj_spica.h ------------------- W. Michael Brown (ORNL) - Functions for LAMMPS access to lj/sdk pair acceleration routines + Functions for LAMMPS access to lj/spica pair acceleration routines __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) @@ -17,7 +17,7 @@ #include #include -#include "lal_lj_sdk.h" +#include "lal_lj_spica.h" using namespace std; using namespace LAMMPS_AL; @@ -27,7 +27,7 @@ static CGCMM CMMMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- -int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types, +int spica_gpu_init(const int ntypes, double **cutsq, int **cg_types, double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj4, double **offset, double *special_lj, const int inum, const int nall, const int max_nbors, @@ -42,7 +42,7 @@ int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types, int gpu_rank=CMMMF.device->gpu_rank(); int procs_per_gpu=CMMMF.device->procs_per_gpu(); - CMMMF.device->init_message(screen,"lj/sdk",first_gpu,last_gpu); + CMMMF.device->init_message(screen,"lj/spica",first_gpu,last_gpu); bool message=false; if (CMMMF.device->replica_me()==0 && screen) @@ -89,11 +89,11 @@ int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types, return init_ok; } -void sdk_gpu_clear() { +void spica_gpu_clear() { CMMMF.clear(); } -int** sdk_gpu_compute_n(const int ago, const int inum_full, +int** spica_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, @@ -105,7 +105,7 @@ int** sdk_gpu_compute_n(const int ago, const int inum_full, vatom, host_start, ilist, jnum, cpu_time, success); } -void sdk_gpu_compute(const int ago, const int inum_full, const int nall, +void spica_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, @@ -114,7 +114,7 @@ void sdk_gpu_compute(const int ago, const int inum_full, const int nall, firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success); } -double sdk_gpu_bytes() { +double spica_gpu_bytes() { return CMMMF.host_memory_usage(); } diff --git a/lib/gpu/lal_lj_sdk_long.cpp b/lib/gpu/lal_lj_spica_long.cpp similarity index 94% rename from lib/gpu/lal_lj_sdk_long.cpp rename to lib/gpu/lal_lj_spica_long.cpp index d78e8d84da..3a2c6c693a 100644 --- a/lib/gpu/lal_lj_sdk_long.cpp +++ b/lib/gpu/lal_lj_spica_long.cpp @@ -1,9 +1,9 @@ /*************************************************************************** - lj_sdk_long.cpp + lj_spica_long.cpp ------------------- W. Michael Brown (ORNL) - Class for acceleration of the lj/sdk/coul/long pair style + Class for acceleration of the lj/spica/coul/long pair style __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) @@ -14,14 +14,14 @@ ***************************************************************************/ #if defined(USE_OPENCL) -#include "lj_sdk_long_cl.h" +#include "lj_spica_long_cl.h" #elif defined(USE_CUDART) -const char *lj_sdk_long=0; +const char *lj_spica_long=0; #else -#include "lj_sdk_long_cubin.h" +#include "lj_spica_long_cubin.h" #endif -#include "lal_lj_sdk_long.h" +#include "lal_lj_spica_long.h" #include namespace LAMMPS_AL { #define CGCMMLongT CGCMMLong @@ -58,7 +58,7 @@ int CGCMMLongT::init(const int ntypes, double **host_cutsq, const double g_ewald) { int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, - _screen,lj_sdk_long,"k_lj_sdk_long"); + _screen,lj_spica_long,"k_lj_spica_long"); if (success!=0) return success; diff --git a/lib/gpu/lal_lj_sdk_long.cu b/lib/gpu/lal_lj_spica_long.cu similarity index 94% rename from lib/gpu/lal_lj_sdk_long.cu rename to lib/gpu/lal_lj_spica_long.cu index 3972ed2076..12da967f2e 100644 --- a/lib/gpu/lal_lj_sdk_long.cu +++ b/lib/gpu/lal_lj_spica_long.cu @@ -1,9 +1,9 @@ // ************************************************************************** -// lj_sdk_long.cu +// lj_spica_long.cu // ------------------- // W. Michael Brown (ORNL) // -// Device code for acceleration of the lj/sdk/coul/long pair style +// Device code for acceleration of the lj/spica/coul/long pair style // // __________________________________________________________________________ // This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) @@ -29,7 +29,7 @@ _texture( q_tex,int2); #define q_tex q_ #endif -__kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_, +__kernel void k_lj_spica_long(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict lj1, const __global numtyp4 *restrict lj3, const int lj_types, @@ -107,6 +107,9 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_, } else if (lj3[mtype].x == (numtyp)1) { inv2=r2inv*ucl_rsqrt(rsq); inv1=inv2*inv2; + } else if (lj3[mtype].x == (numtyp)4) { + inv1=r2inv*r2inv*ucl_rsqrt(rsq); + inv2=inv1*r2inv; } else { inv1=r2inv*r2inv*r2inv; inv2=inv1; @@ -157,7 +160,7 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_, vflag,ans,engv); } -__kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_, +__kernel void k_lj_spica_long_fast(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict lj1_in, const __global numtyp4 *restrict lj3_in, const __global numtyp *restrict sp_lj_in, @@ -236,6 +239,9 @@ __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_, } else if (lj3[mtype].x == (numtyp)1) { inv2=r2inv*ucl_rsqrt(rsq); inv1=inv2*inv2; + } else if (lj3[mtype].x == (numtyp)4) { + inv1=r2inv*r2inv*ucl_rsqrt(rsq); + inv2=inv1*r2inv; } else { inv1=r2inv*r2inv*r2inv; inv2=inv1; diff --git a/lib/gpu/lal_lj_sdk_long.h b/lib/gpu/lal_lj_spica_long.h similarity index 96% rename from lib/gpu/lal_lj_sdk_long.h rename to lib/gpu/lal_lj_spica_long.h index 102b007b59..2b598168c1 100644 --- a/lib/gpu/lal_lj_sdk_long.h +++ b/lib/gpu/lal_lj_spica_long.h @@ -1,9 +1,9 @@ /*************************************************************************** - lj_sdk_long.h + lj_spica_long.h ------------------- W. Michael Brown (ORNL) - Class for acceleration of the lj/sdk/coul/long pair style + Class for acceleration of the lj/spica/coul/long pair style __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) diff --git a/lib/gpu/lal_lj_sdk_long_ext.cpp b/lib/gpu/lal_lj_spica_long_ext.cpp similarity index 90% rename from lib/gpu/lal_lj_sdk_long_ext.cpp rename to lib/gpu/lal_lj_spica_long_ext.cpp index 3170ac8b52..293801391f 100644 --- a/lib/gpu/lal_lj_sdk_long_ext.cpp +++ b/lib/gpu/lal_lj_spica_long_ext.cpp @@ -1,9 +1,9 @@ /*************************************************************************** - lj_sdk_long.h + lj_spica_long.h ------------------- W. Michael Brown (ORNL) - Functions for LAMMPS access to lj/sdk/coul/long acceleration functions + Functions for LAMMPS access to lj/spica/coul/long acceleration functions __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) @@ -17,7 +17,7 @@ #include #include -#include "lal_lj_sdk_long.h" +#include "lal_lj_spica_long.h" using namespace std; using namespace LAMMPS_AL; @@ -27,7 +27,7 @@ static CGCMMLong CMMLMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- -int sdkl_gpu_init(const int ntypes, double **cutsq, int **cg_type, +int spical_gpu_init(const int ntypes, double **cutsq, int **cg_type, double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj4, double **offset, double *special_lj, const int inum, const int nall, const int max_nbors, @@ -44,7 +44,7 @@ int sdkl_gpu_init(const int ntypes, double **cutsq, int **cg_type, int gpu_rank=CMMLMF.device->gpu_rank(); int procs_per_gpu=CMMLMF.device->procs_per_gpu(); - CMMLMF.device->init_message(screen,"lj/sdk/coul/long",first_gpu,last_gpu); + CMMLMF.device->init_message(screen,"lj/spica/coul/long",first_gpu,last_gpu); bool message=false; if (CMMLMF.device->replica_me()==0 && screen) @@ -93,11 +93,11 @@ int sdkl_gpu_init(const int ntypes, double **cutsq, int **cg_type, return init_ok; } -void sdkl_gpu_clear() { +void spical_gpu_clear() { CMMLMF.clear(); } -int** sdkl_gpu_compute_n(const int ago, const int inum_full, +int** spical_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, @@ -111,7 +111,7 @@ int** sdkl_gpu_compute_n(const int ago, const int inum_full, host_q,boxlo,prd); } -void sdkl_gpu_compute(const int ago, const int inum_full, const int nall, +void spical_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, @@ -122,7 +122,7 @@ void sdkl_gpu_compute(const int ago, const int inum_full, const int nall, host_q,nlocal,boxlo,prd); } -double sdkl_gpu_bytes() { +double spical_gpu_bytes() { return CMMLMF.host_memory_usage(); } diff --git a/lib/gpu/lal_pre_cuda_hip.h b/lib/gpu/lal_pre_cuda_hip.h index 47a005b998..ec666a2863 100644 --- a/lib/gpu/lal_pre_cuda_hip.h +++ b/lib/gpu/lal_pre_cuda_hip.h @@ -30,7 +30,7 @@ // ------------------------------------------------------------------------- -#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) +#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) || defined(__HIP_PLATFORM_SPIRV__) #define CONFIG_ID 303 #define SIMD_SIZE 64 #else @@ -112,7 +112,7 @@ // KERNEL MACROS - TEXTURES // ------------------------------------------------------------------------- -#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) +#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) || defined(__HIP_PLATFORM_SPIRV__) #define _texture(name, type) __device__ type* name #define _texture_2d(name, type) __device__ type* name #else @@ -134,9 +134,12 @@ int2 qt = tex1Dfetch(q_tex,i); \ ans=__hiloint2double(qt.y, qt.x); \ } + #elseif defined(__HIP_PLATFORM_SPIRV__) + #define fetch4(ans,i,pos_tex) tex1Dfetch(&ans, pos_tex, i); + #define fetch(ans,i,q_tex) tex1Dfetch(&ans, q_tex,i); #else - #define fetch4(ans,i,pos_tex) ans=tex1Dfetch(pos_tex, i); - #define fetch(ans,i,q_tex) ans=tex1Dfetch(q_tex,i); + #define fetch4(ans,i,pos_tex) ans=tex1Dfetch(pos_tex, i); + #define fetch(ans,i,q_tex) ans=tex1Dfetch(q_tex,i); #endif #else #define fetch4(ans,i,x) ans=x[i] @@ -152,7 +155,7 @@ #define mu_tex mu_ #endif -#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) +#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) || defined(__HIP_PLATFORM_SPIRV__) #undef fetch4 #undef fetch @@ -209,7 +212,7 @@ #endif #endif -#if defined(CUDA_PRE_NINE) || defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) +#if defined(CUDA_PRE_NINE) || defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) || defined(__HIP_PLATFORM_SPIRV__) #ifdef _SINGLE_SINGLE #define shfl_down __shfl_down diff --git a/lib/kokkos/bin/nvcc_wrapper b/lib/kokkos/bin/nvcc_wrapper index 8c168412e7..fd2b92c4d0 100755 --- a/lib/kokkos/bin/nvcc_wrapper +++ b/lib/kokkos/bin/nvcc_wrapper @@ -306,13 +306,13 @@ do -A) ;; - #strip of -std=c++98 due to nvcc warnings and Tribits will place both -std=c++11 and -std=c++98 + #strip off -std=c++98 due to nvcc warnings and Tribits will place both -std=c++11 and -std=c++98 -std=c++98|--std=c++98) ;; - #strip of pedantic because it produces endless warnings about #LINE added by the preprocessor - -pedantic|-Wpedantic|-ansi) + #strip off pedantic because it produces endless warnings about #LINE added by the preprocessor + -pedantic|-pedantic-errors|-Wpedantic|-ansi) ;; - #strip of -Woverloaded-virtual to avoid "cc1: warning: command line option ‘-Woverloaded-virtual’ is valid for C++/ObjC++ but not for C" + #strip off -Woverloaded-virtual to avoid "cc1: warning: command line option ‘-Woverloaded-virtual’ is valid for C++/ObjC++ but not for C" -Woverloaded-virtual) ;; #strip -Xcompiler because we add it diff --git a/lib/linalg/dasum.f b/lib/linalg/dasum.f index cc5977f770..9a360b5acd 100644 --- a/lib/linalg/dasum.f +++ b/lib/linalg/dasum.f @@ -54,8 +54,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level1 * *> \par Further Details: @@ -71,10 +69,9 @@ * ===================================================================== DOUBLE PRECISION FUNCTION DASUM(N,DX,INCX) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX,N @@ -128,4 +125,7 @@ END IF DASUM = DTEMP RETURN +* +* End of DASUM +* END diff --git a/lib/linalg/daxpy.f b/lib/linalg/daxpy.f index cb94fc1e0a..421f7c630b 100644 --- a/lib/linalg/daxpy.f +++ b/lib/linalg/daxpy.f @@ -73,8 +73,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level1 * *> \par Further Details: @@ -89,10 +87,9 @@ * ===================================================================== SUBROUTINE DAXPY(N,DA,DX,INCX,DY,INCY) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION DA @@ -149,4 +146,7 @@ END DO END IF RETURN +* +* End of DAXPY +* END diff --git a/lib/linalg/dbdsqr.f b/lib/linalg/dbdsqr.f index 93db95e7a8..c220a5875d 100644 --- a/lib/linalg/dbdsqr.f +++ b/lib/linalg/dbdsqr.f @@ -166,7 +166,7 @@ *> *> \param[out] WORK *> \verbatim -*> WORK is DOUBLE PRECISION array, dimension (4*N) +*> WORK is DOUBLE PRECISION array, dimension (4*(N-1)) *> \endverbatim *> *> \param[out] INFO @@ -233,18 +233,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup auxOTHERcomputational * * ===================================================================== SUBROUTINE DBDSQR( UPLO, N, NCVT, NRU, NCC, D, E, VT, LDVT, U, $ LDU, C, LDC, WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.1) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/dcabs1.f b/lib/linalg/dcabs1.f index d6d850ed0f..f6212a8595 100644 --- a/lib/linalg/dcabs1.f +++ b/lib/linalg/dcabs1.f @@ -40,17 +40,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level1 * * ===================================================================== DOUBLE PRECISION FUNCTION DCABS1(Z) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. COMPLEX*16 Z @@ -63,4 +60,7 @@ * DCABS1 = ABS(DBLE(Z)) + ABS(DIMAG(Z)) RETURN +* +* End of DCABS1 +* END diff --git a/lib/linalg/dcopy.f b/lib/linalg/dcopy.f index 27bc08582b..ded46c5ecf 100644 --- a/lib/linalg/dcopy.f +++ b/lib/linalg/dcopy.f @@ -66,8 +66,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level1 * *> \par Further Details: @@ -82,10 +80,9 @@ * ===================================================================== SUBROUTINE DCOPY(N,DX,INCX,DY,INCY) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX,INCY,N @@ -143,4 +140,7 @@ END DO END IF RETURN +* +* End of DCOPY +* END diff --git a/lib/linalg/ddot.f b/lib/linalg/ddot.f index 3d18695aab..683a04bd46 100644 --- a/lib/linalg/ddot.f +++ b/lib/linalg/ddot.f @@ -66,8 +66,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level1 * *> \par Further Details: @@ -82,10 +80,9 @@ * ===================================================================== DOUBLE PRECISION FUNCTION DDOT(N,DX,INCX,DY,INCY) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX,INCY,N @@ -145,4 +142,7 @@ END IF DDOT = DTEMP RETURN +* +* End of DDOT +* END diff --git a/lib/linalg/dgebd2.f b/lib/linalg/dgebd2.f index 2bec4e29c7..daaa187aff 100644 --- a/lib/linalg/dgebd2.f +++ b/lib/linalg/dgebd2.f @@ -132,8 +132,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup doubleGEcomputational * *> \par Further Details: @@ -189,10 +187,9 @@ * ===================================================================== SUBROUTINE DGEBD2( M, N, A, LDA, D, E, TAUQ, TAUP, WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.1) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. INTEGER INFO, LDA, M, N diff --git a/lib/linalg/dgebrd.f b/lib/linalg/dgebrd.f index 957cf2e539..0f0d1651a7 100644 --- a/lib/linalg/dgebrd.f +++ b/lib/linalg/dgebrd.f @@ -147,8 +147,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup doubleGEcomputational * *> \par Further Details: @@ -205,10 +203,9 @@ SUBROUTINE DGEBRD( M, N, A, LDA, D, E, TAUQ, TAUP, WORK, LWORK, $ INFO ) * -* -- LAPACK computational routine (version 3.7.1) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. INTEGER INFO, LDA, LWORK, M, N @@ -227,8 +224,7 @@ * .. Local Scalars .. LOGICAL LQUERY INTEGER I, IINFO, J, LDWRKX, LDWRKY, LWKOPT, MINMN, NB, - $ NBMIN, NX - DOUBLE PRECISION WS + $ NBMIN, NX, WS * .. * .. External Subroutines .. EXTERNAL DGEBD2, DGEMM, DLABRD, XERBLA diff --git a/lib/linalg/dgecon.f b/lib/linalg/dgecon.f index be20bbcd2a..aa10dee9a2 100644 --- a/lib/linalg/dgecon.f +++ b/lib/linalg/dgecon.f @@ -116,18 +116,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleGEcomputational * * ===================================================================== SUBROUTINE DGECON( NORM, N, A, LDA, ANORM, RCOND, WORK, IWORK, $ INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER NORM diff --git a/lib/linalg/dgelq2.f b/lib/linalg/dgelq2.f index 04aa57fc19..9915c57d47 100644 --- a/lib/linalg/dgelq2.f +++ b/lib/linalg/dgelq2.f @@ -33,8 +33,16 @@ *> *> \verbatim *> -*> DGELQ2 computes an LQ factorization of a real m by n matrix A: -*> A = L * Q. +*> DGELQ2 computes an LQ factorization of a real m-by-n matrix A: +*> +*> A = ( L 0 ) * Q +*> +*> where: +*> +*> Q is a n-by-n orthogonal matrix; +*> L is a lower-triangular m-by-m matrix; +*> 0 is a m-by-(n-m) zero matrix, if m < n. +*> *> \endverbatim * * Arguments: @@ -96,8 +104,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleGEcomputational * *> \par Further Details: @@ -121,10 +127,9 @@ * ===================================================================== SUBROUTINE DGELQ2( M, N, A, LDA, TAU, WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, LDA, M, N diff --git a/lib/linalg/dgelqf.f b/lib/linalg/dgelqf.f index 834c47168f..ed3372f965 100644 --- a/lib/linalg/dgelqf.f +++ b/lib/linalg/dgelqf.f @@ -34,7 +34,15 @@ *> \verbatim *> *> DGELQF computes an LQ factorization of a real M-by-N matrix A: -*> A = L * Q. +*> +*> A = ( L 0 ) * Q +*> +*> where: +*> +*> Q is a N-by-N orthogonal matrix; +*> L is a lower-triangular M-by-M matrix; +*> 0 is a M-by-(N-M) zero matrix, if M < N. +*> *> \endverbatim * * Arguments: @@ -110,8 +118,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleGEcomputational * *> \par Further Details: @@ -135,10 +141,9 @@ * ===================================================================== SUBROUTINE DGELQF( M, N, A, LDA, TAU, WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, LDA, LWORK, M, N diff --git a/lib/linalg/dgelsd.f b/lib/linalg/dgelsd.f index f2cfd63376..b3b3d8b2d3 100644 --- a/lib/linalg/dgelsd.f +++ b/lib/linalg/dgelsd.f @@ -194,8 +194,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup doubleGEsolve * *> \par Contributors: @@ -209,10 +207,9 @@ SUBROUTINE DGELSD( M, N, NRHS, A, LDA, B, LDB, S, RCOND, RANK, $ WORK, LWORK, IWORK, INFO ) * -* -- LAPACK driver routine (version 3.7.1) -- +* -- LAPACK driver routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. INTEGER INFO, LDA, LDB, LWORK, M, N, NRHS, RANK diff --git a/lib/linalg/dgelss.f b/lib/linalg/dgelss.f index 674a7ba784..8ed703fcf2 100644 --- a/lib/linalg/dgelss.f +++ b/lib/linalg/dgelss.f @@ -164,18 +164,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleGEsolve * * ===================================================================== SUBROUTINE DGELSS( M, N, NRHS, A, LDA, B, LDB, S, RCOND, RANK, $ WORK, LWORK, INFO ) * -* -- LAPACK driver routine (version 3.7.0) -- +* -- LAPACK driver routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, LDA, LDB, LWORK, M, N, NRHS, RANK diff --git a/lib/linalg/dgemm.f b/lib/linalg/dgemm.f index 3a60ca4e73..8c1b4f2066 100644 --- a/lib/linalg/dgemm.f +++ b/lib/linalg/dgemm.f @@ -166,8 +166,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level3 * *> \par Further Details: @@ -187,10 +185,9 @@ * ===================================================================== SUBROUTINE DGEMM(TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC) * -* -- Reference BLAS level3 routine (version 3.7.0) -- +* -- Reference BLAS level3 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION ALPHA,BETA @@ -215,7 +212,7 @@ * .. * .. Local Scalars .. DOUBLE PRECISION TEMP - INTEGER I,INFO,J,L,NCOLA,NROWA,NROWB + INTEGER I,INFO,J,L,NROWA,NROWB LOGICAL NOTA,NOTB * .. * .. Parameters .. @@ -224,17 +221,15 @@ * .. * * Set NOTA and NOTB as true if A and B respectively are not -* transposed and set NROWA, NCOLA and NROWB as the number of rows -* and columns of A and the number of rows of B respectively. +* transposed and set NROWA and NROWB as the number of rows of A +* and B respectively. * NOTA = LSAME(TRANSA,'N') NOTB = LSAME(TRANSB,'N') IF (NOTA) THEN NROWA = M - NCOLA = K ELSE NROWA = K - NCOLA = M END IF IF (NOTB) THEN NROWB = K @@ -379,6 +374,6 @@ * RETURN * -* End of DGEMM . +* End of DGEMM * END diff --git a/lib/linalg/dgemv.f b/lib/linalg/dgemv.f index 08e395b1cd..6625509b3a 100644 --- a/lib/linalg/dgemv.f +++ b/lib/linalg/dgemv.f @@ -134,8 +134,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level2 * *> \par Further Details: @@ -156,10 +154,9 @@ * ===================================================================== SUBROUTINE DGEMV(TRANS,M,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY) * -* -- Reference BLAS level2 routine (version 3.7.0) -- +* -- Reference BLAS level2 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION ALPHA,BETA @@ -325,6 +322,6 @@ * RETURN * -* End of DGEMV . +* End of DGEMV * END diff --git a/lib/linalg/dgeqr2.f b/lib/linalg/dgeqr2.f index c1e91e9bde..5791b3a915 100644 --- a/lib/linalg/dgeqr2.f +++ b/lib/linalg/dgeqr2.f @@ -33,8 +33,17 @@ *> *> \verbatim *> -*> DGEQR2 computes a QR factorization of a real m by n matrix A: -*> A = Q * R. +*> DGEQR2 computes a QR factorization of a real m-by-n matrix A: +*> +*> A = Q * ( R ), +*> ( 0 ) +*> +*> where: +*> +*> Q is a m-by-m orthogonal matrix; +*> R is an upper-triangular n-by-n matrix; +*> 0 is a (m-n)-by-n zero matrix, if m > n. +*> *> \endverbatim * * Arguments: @@ -96,8 +105,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleGEcomputational * *> \par Further Details: @@ -121,10 +128,9 @@ * ===================================================================== SUBROUTINE DGEQR2( M, N, A, LDA, TAU, WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, LDA, M, N diff --git a/lib/linalg/dgeqrf.f b/lib/linalg/dgeqrf.f index 83d7d8dd71..705e939286 100644 --- a/lib/linalg/dgeqrf.f +++ b/lib/linalg/dgeqrf.f @@ -34,7 +34,16 @@ *> \verbatim *> *> DGEQRF computes a QR factorization of a real M-by-N matrix A: -*> A = Q * R. +*> +*> A = Q * ( R ), +*> ( 0 ) +*> +*> where: +*> +*> Q is a M-by-M orthogonal matrix; +*> R is an upper-triangular N-by-N matrix; +*> 0 is a (M-N)-by-N zero matrix, if M > N. +*> *> \endverbatim * * Arguments: @@ -86,7 +95,8 @@ *> \param[in] LWORK *> \verbatim *> LWORK is INTEGER -*> The dimension of the array WORK. LWORK >= max(1,N). +*> The dimension of the array WORK. +*> LWORK >= 1, if MIN(M,N) = 0, and LWORK >= N, otherwise. *> For optimum performance LWORK >= N*NB, where NB is *> the optimal blocksize. *> @@ -111,8 +121,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleGEcomputational * *> \par Further Details: @@ -136,10 +144,9 @@ * ===================================================================== SUBROUTINE DGEQRF( M, N, A, LDA, TAU, WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, LDA, LWORK, M, N @@ -169,10 +176,9 @@ * * Test the input arguments * + K = MIN( M, N ) INFO = 0 NB = ILAENV( 1, 'DGEQRF', ' ', M, N, -1, -1 ) - LWKOPT = N*NB - WORK( 1 ) = LWKOPT LQUERY = ( LWORK.EQ.-1 ) IF( M.LT.0 ) THEN INFO = -1 @@ -180,19 +186,25 @@ INFO = -2 ELSE IF( LDA.LT.MAX( 1, M ) ) THEN INFO = -4 - ELSE IF( LWORK.LT.MAX( 1, N ) .AND. .NOT.LQUERY ) THEN - INFO = -7 + ELSE IF( .NOT.LQUERY ) THEN + IF( LWORK.LE.0 .OR. ( M.GT.0 .AND. LWORK.LT.MAX( 1, N ) ) ) + $ INFO = -7 END IF IF( INFO.NE.0 ) THEN CALL XERBLA( 'DGEQRF', -INFO ) RETURN ELSE IF( LQUERY ) THEN + IF( K.EQ.0 ) THEN + LWKOPT = 1 + ELSE + LWKOPT = N*NB + END IF + WORK( 1 ) = LWKOPT RETURN END IF * * Quick return if possible * - K = MIN( M, N ) IF( K.EQ.0 ) THEN WORK( 1 ) = 1 RETURN diff --git a/lib/linalg/dger.f b/lib/linalg/dger.f index bdc8ef4349..8c19cb4e41 100644 --- a/lib/linalg/dger.f +++ b/lib/linalg/dger.f @@ -109,8 +109,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level2 * *> \par Further Details: @@ -130,10 +128,9 @@ * ===================================================================== SUBROUTINE DGER(M,N,ALPHA,X,INCX,Y,INCY,A,LDA) * -* -- Reference BLAS level2 routine (version 3.7.0) -- +* -- Reference BLAS level2 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION ALPHA @@ -222,6 +219,6 @@ * RETURN * -* End of DGER . +* End of DGER * END diff --git a/lib/linalg/dgesv.f b/lib/linalg/dgesv.f index 23999e167f..3609c52f47 100644 --- a/lib/linalg/dgesv.f +++ b/lib/linalg/dgesv.f @@ -115,17 +115,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleGEsolve * * ===================================================================== SUBROUTINE DGESV( N, NRHS, A, LDA, IPIV, B, LDB, INFO ) * -* -- LAPACK driver routine (version 3.7.0) -- +* -- LAPACK driver routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, LDA, LDB, N, NRHS diff --git a/lib/linalg/dgesvd.f b/lib/linalg/dgesvd.f index ddf0bd5c2d..7cc8b35129 100644 --- a/lib/linalg/dgesvd.f +++ b/lib/linalg/dgesvd.f @@ -203,18 +203,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date April 2012 -* *> \ingroup doubleGEsing * * ===================================================================== SUBROUTINE DGESVD( JOBU, JOBVT, M, N, A, LDA, S, U, LDU, $ VT, LDVT, WORK, LWORK, INFO ) * -* -- LAPACK driver routine (version 3.7.0) -- +* -- LAPACK driver routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* April 2012 * * .. Scalar Arguments .. CHARACTER JOBU, JOBVT diff --git a/lib/linalg/dgetf2.f b/lib/linalg/dgetf2.f index 5458a5f3eb..fc1587842e 100644 --- a/lib/linalg/dgetf2.f +++ b/lib/linalg/dgetf2.f @@ -101,17 +101,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleGEcomputational * * ===================================================================== SUBROUTINE DGETF2( M, N, A, LDA, IPIV, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, LDA, M, N diff --git a/lib/linalg/dgetrf.f b/lib/linalg/dgetrf.f index 9a340b60f3..73d0f3601a 100644 --- a/lib/linalg/dgetrf.f +++ b/lib/linalg/dgetrf.f @@ -101,17 +101,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleGEcomputational * * ===================================================================== SUBROUTINE DGETRF( M, N, A, LDA, IPIV, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, LDA, M, N diff --git a/lib/linalg/dgetrf2.f b/lib/linalg/dgetrf2.f index 77948d2305..40af0793dd 100644 --- a/lib/linalg/dgetrf2.f +++ b/lib/linalg/dgetrf2.f @@ -106,17 +106,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2016 -* *> \ingroup doubleGEcomputational * * ===================================================================== RECURSIVE SUBROUTINE DGETRF2( M, N, A, LDA, IPIV, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2016 * * .. Scalar Arguments .. INTEGER INFO, LDA, M, N diff --git a/lib/linalg/dgetri.f b/lib/linalg/dgetri.f index 9d8cf2ad3e..92ef90c186 100644 --- a/lib/linalg/dgetri.f +++ b/lib/linalg/dgetri.f @@ -107,17 +107,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleGEcomputational * * ===================================================================== SUBROUTINE DGETRI( N, A, LDA, IPIV, WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, LDA, LWORK, N diff --git a/lib/linalg/dgetrs.f b/lib/linalg/dgetrs.f index 7ac727776e..d3464f685a 100644 --- a/lib/linalg/dgetrs.f +++ b/lib/linalg/dgetrs.f @@ -114,17 +114,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleGEcomputational * * ===================================================================== SUBROUTINE DGETRS( TRANS, N, NRHS, A, LDA, IPIV, B, LDB, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER TRANS diff --git a/lib/linalg/disnan.f b/lib/linalg/disnan.f index a565ed36d4..e621b2589c 100644 --- a/lib/linalg/disnan.f +++ b/lib/linalg/disnan.f @@ -52,17 +52,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup OTHERauxiliary * * ===================================================================== LOGICAL FUNCTION DISNAN( DIN ) * -* -- LAPACK auxiliary routine (version 3.7.1) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. DOUBLE PRECISION, INTENT(IN) :: DIN diff --git a/lib/linalg/dlabad.f b/lib/linalg/dlabad.f index 01b8158f66..95b35e53b8 100644 --- a/lib/linalg/dlabad.f +++ b/lib/linalg/dlabad.f @@ -67,17 +67,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * * ===================================================================== SUBROUTINE DLABAD( SMALL, LARGE ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION LARGE, SMALL diff --git a/lib/linalg/dlabrd.f b/lib/linalg/dlabrd.f index b5e734dc7c..86dfc10c7c 100644 --- a/lib/linalg/dlabrd.f +++ b/lib/linalg/dlabrd.f @@ -156,8 +156,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup doubleOTHERauxiliary * *> \par Further Details: @@ -210,10 +208,9 @@ SUBROUTINE DLABRD( M, N, NB, A, LDA, D, E, TAUQ, TAUP, X, LDX, Y, $ LDY ) * -* -- LAPACK auxiliary routine (version 3.7.1) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. INTEGER LDA, LDX, LDY, M, N, NB diff --git a/lib/linalg/dlacn2.f b/lib/linalg/dlacn2.f index 952854043a..ee2e7ca266 100644 --- a/lib/linalg/dlacn2.f +++ b/lib/linalg/dlacn2.f @@ -101,8 +101,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERauxiliary * *> \par Further Details: @@ -136,10 +134,9 @@ * ===================================================================== SUBROUTINE DLACN2( N, V, X, ISGN, EST, KASE, ISAVE ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER KASE, N @@ -160,7 +157,7 @@ * .. * .. Local Scalars .. INTEGER I, JLAST - DOUBLE PRECISION ALTSGN, ESTOLD, TEMP + DOUBLE PRECISION ALTSGN, ESTOLD, TEMP, XS * .. * .. External Functions .. INTEGER IDAMAX @@ -171,7 +168,7 @@ EXTERNAL DCOPY * .. * .. Intrinsic Functions .. - INTRINSIC ABS, DBLE, NINT, SIGN + INTRINSIC ABS, DBLE, NINT * .. * .. Executable Statements .. * @@ -199,7 +196,11 @@ EST = DASUM( N, X, 1 ) * DO 30 I = 1, N - X( I ) = SIGN( ONE, X( I ) ) + IF( X(I).GE.ZERO ) THEN + X(I) = ONE + ELSE + X(I) = -ONE + END IF ISGN( I ) = NINT( X( I ) ) 30 CONTINUE KASE = 2 @@ -232,7 +233,12 @@ ESTOLD = EST EST = DASUM( N, V, 1 ) DO 80 I = 1, N - IF( NINT( SIGN( ONE, X( I ) ) ).NE.ISGN( I ) ) + IF( X(I).GE.ZERO ) THEN + XS = ONE + ELSE + XS = -ONE + END IF + IF( NINT( XS ).NE.ISGN( I ) ) $ GO TO 90 80 CONTINUE * REPEATED SIGN VECTOR DETECTED, HENCE ALGORITHM HAS CONVERGED. @@ -244,7 +250,11 @@ $ GO TO 120 * DO 100 I = 1, N - X( I ) = SIGN( ONE, X( I ) ) + IF( X(I).GE.ZERO ) THEN + X(I) = ONE + ELSE + X(I) = -ONE + END IF ISGN( I ) = NINT( X( I ) ) 100 CONTINUE KASE = 2 diff --git a/lib/linalg/dlacpy.f b/lib/linalg/dlacpy.f index d1c396724a..917aa1e2a2 100644 --- a/lib/linalg/dlacpy.f +++ b/lib/linalg/dlacpy.f @@ -96,17 +96,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * * ===================================================================== SUBROUTINE DLACPY( UPLO, M, N, A, LDA, B, LDB ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/dladiv.f b/lib/linalg/dladiv.f index dd8110adf2..4265618fed 100644 --- a/lib/linalg/dladiv.f +++ b/lib/linalg/dladiv.f @@ -84,17 +84,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date January 2013 -* *> \ingroup doubleOTHERauxiliary * * ===================================================================== SUBROUTINE DLADIV( A, B, C, D, P, Q ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* January 2013 * * .. Scalar Arguments .. DOUBLE PRECISION A, B, C, D, P, Q @@ -178,10 +175,9 @@ SUBROUTINE DLADIV1( A, B, C, D, P, Q ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* January 2013 * * .. Scalar Arguments .. DOUBLE PRECISION A, B, C, D, P, Q @@ -218,10 +214,9 @@ DOUBLE PRECISION FUNCTION DLADIV2( A, B, C, D, R, T ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* January 2013 * * .. Scalar Arguments .. DOUBLE PRECISION A, B, C, D, R, T @@ -251,6 +246,6 @@ * RETURN * -* End of DLADIV12 +* End of DLADIV2 * END diff --git a/lib/linalg/dlae2.f b/lib/linalg/dlae2.f index ed77ff6dfe..a0e3971b41 100644 --- a/lib/linalg/dlae2.f +++ b/lib/linalg/dlae2.f @@ -78,8 +78,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * *> \par Further Details: @@ -102,10 +100,9 @@ * ===================================================================== SUBROUTINE DLAE2( A, B, C, RT1, RT2 ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION A, B, C, RT1, RT2 diff --git a/lib/linalg/dlaed0.f b/lib/linalg/dlaed0.f index 4e92da98ea..fe3b6249e9 100644 --- a/lib/linalg/dlaed0.f +++ b/lib/linalg/dlaed0.f @@ -1,4 +1,4 @@ -*> \brief \b DLAED0 used by sstedc. Computes all eigenvalues and corresponding eigenvectors of an unreduced symmetric tridiagonal matrix using the divide and conquer method. +*> \brief \b DLAED0 used by DSTEDC. Computes all eigenvalues and corresponding eigenvectors of an unreduced symmetric tridiagonal matrix using the divide and conquer method. * * =========== DOCUMENTATION =========== * @@ -158,8 +158,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup auxOTHERcomputational * *> \par Contributors: @@ -172,10 +170,9 @@ SUBROUTINE DLAED0( ICOMPQ, QSIZ, N, D, E, Q, LDQ, QSTORE, LDQS, $ WORK, IWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER ICOMPQ, INFO, LDQ, LDQS, N, QSIZ diff --git a/lib/linalg/dlaed1.f b/lib/linalg/dlaed1.f index 30e71fa241..3718139c14 100644 --- a/lib/linalg/dlaed1.f +++ b/lib/linalg/dlaed1.f @@ -1,4 +1,4 @@ -*> \brief \b DLAED1 used by sstedc. Computes the updated eigensystem of a diagonal matrix after modification by a rank-one symmetric matrix. Used when the original matrix is tridiagonal. +*> \brief \b DLAED1 used by DSTEDC. Computes the updated eigensystem of a diagonal matrix after modification by a rank-one symmetric matrix. Used when the original matrix is tridiagonal. * * =========== DOCUMENTATION =========== * @@ -148,8 +148,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2016 -* *> \ingroup auxOTHERcomputational * *> \par Contributors: @@ -163,10 +161,9 @@ SUBROUTINE DLAED1( N, D, Q, LDQ, INDXQ, RHO, CUTPNT, WORK, IWORK, $ INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2016 * * .. Scalar Arguments .. INTEGER CUTPNT, INFO, LDQ, N diff --git a/lib/linalg/dlaed2.f b/lib/linalg/dlaed2.f index fbcc87a880..9b1f1e0930 100644 --- a/lib/linalg/dlaed2.f +++ b/lib/linalg/dlaed2.f @@ -1,4 +1,4 @@ -*> \brief \b DLAED2 used by sstedc. Merges eigenvalues and deflates secular equation. Used when the original matrix is tridiagonal. +*> \brief \b DLAED2 used by DSTEDC. Merges eigenvalues and deflates secular equation. Used when the original matrix is tridiagonal. * * =========== DOCUMENTATION =========== * @@ -197,8 +197,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup auxOTHERcomputational * *> \par Contributors: @@ -212,10 +210,9 @@ SUBROUTINE DLAED2( K, N, N1, D, Q, LDQ, INDXQ, RHO, Z, DLAMDA, W, $ Q2, INDX, INDXC, INDXP, COLTYP, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, K, LDQ, N, N1 diff --git a/lib/linalg/dlaed3.f b/lib/linalg/dlaed3.f index d200fc0a22..c58944e604 100644 --- a/lib/linalg/dlaed3.f +++ b/lib/linalg/dlaed3.f @@ -1,4 +1,4 @@ -*> \brief \b DLAED3 used by sstedc. Finds the roots of the secular equation and updates the eigenvectors. Used when the original matrix is tridiagonal. +*> \brief \b DLAED3 used by DSTEDC. Finds the roots of the secular equation and updates the eigenvectors. Used when the original matrix is tridiagonal. * * =========== DOCUMENTATION =========== * @@ -170,8 +170,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup auxOTHERcomputational * *> \par Contributors: @@ -185,10 +183,9 @@ SUBROUTINE DLAED3( K, N, N1, D, Q, LDQ, RHO, DLAMDA, Q2, INDX, $ CTOT, W, S, INFO ) * -* -- LAPACK computational routine (version 3.7.1) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. INTEGER INFO, K, LDQ, N, N1 diff --git a/lib/linalg/dlaed4.f b/lib/linalg/dlaed4.f index e7dc839df5..3ee3ef920f 100644 --- a/lib/linalg/dlaed4.f +++ b/lib/linalg/dlaed4.f @@ -1,4 +1,4 @@ -*> \brief \b DLAED4 used by sstedc. Finds a single root of the secular equation. +*> \brief \b DLAED4 used by DSTEDC. Finds a single root of the secular equation. * * =========== DOCUMENTATION =========== * @@ -82,7 +82,7 @@ *> \param[out] DELTA *> \verbatim *> DELTA is DOUBLE PRECISION array, dimension (N) -*> If N .GT. 2, DELTA contains (D(j) - lambda_I) in its j-th +*> If N > 2, DELTA contains (D(j) - lambda_I) in its j-th *> component. If N = 1, then DELTA(1) = 1. If N = 2, see DLAED5 *> for detail. The vector DELTA contains the information necessary *> to construct the eigenvectors by DLAED3 and DLAED9. @@ -132,8 +132,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup auxOTHERcomputational * *> \par Contributors: @@ -145,10 +143,9 @@ * ===================================================================== SUBROUTINE DLAED4( N, I, D, Z, DELTA, RHO, DLAM, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER I, INFO, N diff --git a/lib/linalg/dlaed5.f b/lib/linalg/dlaed5.f index 3ea9e401cf..d9e977e6b7 100644 --- a/lib/linalg/dlaed5.f +++ b/lib/linalg/dlaed5.f @@ -1,4 +1,4 @@ -*> \brief \b DLAED5 used by sstedc. Solves the 2-by-2 secular equation. +*> \brief \b DLAED5 used by DSTEDC. Solves the 2-by-2 secular equation. * * =========== DOCUMENTATION =========== * @@ -95,8 +95,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup auxOTHERcomputational * *> \par Contributors: @@ -108,10 +106,9 @@ * ===================================================================== SUBROUTINE DLAED5( I, D, Z, DELTA, RHO, DLAM ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER I @@ -184,6 +181,6 @@ END IF RETURN * -* End OF DLAED5 +* End of DLAED5 * END diff --git a/lib/linalg/dlaed6.f b/lib/linalg/dlaed6.f index daa8db39e4..a0c0364e56 100644 --- a/lib/linalg/dlaed6.f +++ b/lib/linalg/dlaed6.f @@ -1,4 +1,4 @@ -*> \brief \b DLAED6 used by sstedc. Computes one Newton step in solution of the secular equation. +*> \brief \b DLAED6 used by DSTEDC. Computes one Newton step in solution of the secular equation. * * =========== DOCUMENTATION =========== * @@ -115,8 +115,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup auxOTHERcomputational * *> \par Further Details: @@ -140,10 +138,9 @@ * ===================================================================== SUBROUTINE DLAED6( KNITER, ORGATI, RHO, D, Z, FINIT, TAU, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. LOGICAL ORGATI diff --git a/lib/linalg/dlaed7.f b/lib/linalg/dlaed7.f index 9c528added..d968c56752 100644 --- a/lib/linalg/dlaed7.f +++ b/lib/linalg/dlaed7.f @@ -1,4 +1,4 @@ -*> \brief \b DLAED7 used by sstedc. Computes the updated eigensystem of a diagonal matrix after modification by a rank-one symmetric matrix. Used when the original matrix is dense. +*> \brief \b DLAED7 used by DSTEDC. Computes the updated eigensystem of a diagonal matrix after modification by a rank-one symmetric matrix. Used when the original matrix is dense. * * =========== DOCUMENTATION =========== * @@ -244,8 +244,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2016 -* *> \ingroup auxOTHERcomputational * *> \par Contributors: @@ -260,10 +258,9 @@ $ PERM, GIVPTR, GIVCOL, GIVNUM, WORK, IWORK, $ INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2016 * * .. Scalar Arguments .. INTEGER CURLVL, CURPBM, CUTPNT, ICOMPQ, INFO, LDQ, N, diff --git a/lib/linalg/dlaed8.f b/lib/linalg/dlaed8.f index f64679dc05..3631fb4566 100644 --- a/lib/linalg/dlaed8.f +++ b/lib/linalg/dlaed8.f @@ -1,4 +1,4 @@ -*> \brief \b DLAED8 used by sstedc. Merges eigenvalues and deflates secular equation. Used when the original matrix is dense. +*> \brief \b DLAED8 used by DSTEDC. Merges eigenvalues and deflates secular equation. Used when the original matrix is dense. * * =========== DOCUMENTATION =========== * @@ -228,8 +228,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup auxOTHERcomputational * *> \par Contributors: @@ -243,10 +241,9 @@ $ CUTPNT, Z, DLAMDA, Q2, LDQ2, W, PERM, GIVPTR, $ GIVCOL, GIVNUM, INDXP, INDX, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER CUTPNT, GIVPTR, ICOMPQ, INFO, K, LDQ, LDQ2, N, diff --git a/lib/linalg/dlaed9.f b/lib/linalg/dlaed9.f index d3be22502a..b88cdd9077 100644 --- a/lib/linalg/dlaed9.f +++ b/lib/linalg/dlaed9.f @@ -1,4 +1,4 @@ -*> \brief \b DLAED9 used by sstedc. Finds the roots of the secular equation and updates the eigenvectors. Used when the original matrix is dense. +*> \brief \b DLAED9 used by DSTEDC. Finds the roots of the secular equation and updates the eigenvectors. Used when the original matrix is dense. * * =========== DOCUMENTATION =========== * @@ -142,8 +142,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup auxOTHERcomputational * *> \par Contributors: @@ -156,10 +154,9 @@ SUBROUTINE DLAED9( K, KSTART, KSTOP, N, D, Q, LDQ, RHO, DLAMDA, W, $ S, LDS, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, K, KSTART, KSTOP, LDQ, LDS, N diff --git a/lib/linalg/dlaeda.f b/lib/linalg/dlaeda.f index 4ca08a0879..8864fd7f2a 100644 --- a/lib/linalg/dlaeda.f +++ b/lib/linalg/dlaeda.f @@ -1,4 +1,4 @@ -*> \brief \b DLAEDA used by sstedc. Computes the Z vector determining the rank-one modification of the diagonal matrix. Used when the original matrix is dense. +*> \brief \b DLAEDA used by DSTEDC. Computes the Z vector determining the rank-one modification of the diagonal matrix. Used when the original matrix is dense. * * =========== DOCUMENTATION =========== * @@ -152,8 +152,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup auxOTHERcomputational * *> \par Contributors: @@ -166,10 +164,9 @@ SUBROUTINE DLAEDA( N, TLVLS, CURLVL, CURPBM, PRMPTR, PERM, GIVPTR, $ GIVCOL, GIVNUM, Q, QPTR, Z, ZTEMP, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER CURLVL, CURPBM, INFO, N, TLVLS diff --git a/lib/linalg/dlaev2.f b/lib/linalg/dlaev2.f index 4906f1a20c..9e29991a6d 100644 --- a/lib/linalg/dlaev2.f +++ b/lib/linalg/dlaev2.f @@ -94,8 +94,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * *> \par Further Details: @@ -120,10 +118,9 @@ * ===================================================================== SUBROUTINE DLAEV2( A, B, C, RT1, RT2, CS1, SN1 ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION A, B, C, CS1, RT1, RT2, SN1 diff --git a/lib/linalg/dlaisnan.f b/lib/linalg/dlaisnan.f index c2e87d88a0..2caf5fb1d0 100644 --- a/lib/linalg/dlaisnan.f +++ b/lib/linalg/dlaisnan.f @@ -67,17 +67,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup OTHERauxiliary * * ===================================================================== LOGICAL FUNCTION DLAISNAN( DIN1, DIN2 ) * -* -- LAPACK auxiliary routine (version 3.7.1) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. DOUBLE PRECISION, INTENT(IN) :: DIN1, DIN2 diff --git a/lib/linalg/dlals0.f b/lib/linalg/dlals0.f index d4cff166d6..cfca222806 100644 --- a/lib/linalg/dlals0.f +++ b/lib/linalg/dlals0.f @@ -252,8 +252,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * *> \par Contributors: @@ -268,10 +266,9 @@ $ PERM, GIVPTR, GIVCOL, LDGCOL, GIVNUM, LDGNUM, $ POLES, DIFL, DIFR, Z, K, C, S, WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER GIVPTR, ICOMPQ, INFO, K, LDB, LDBX, LDGCOL, diff --git a/lib/linalg/dlalsa.f b/lib/linalg/dlalsa.f index 478ee24b0e..da8e0fa175 100644 --- a/lib/linalg/dlalsa.f +++ b/lib/linalg/dlalsa.f @@ -43,7 +43,7 @@ *> *> \verbatim *> -*> DLALSA is an intermediate step in solving the least squares problem +*> DLALSA is an itermediate step in solving the least squares problem *> by computing the SVD of the coefficient matrix in compact form (The *> singular vectors are computed as products of simple orthorgonal *> matrices.). @@ -250,8 +250,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup doubleOTHERcomputational * *> \par Contributors: @@ -267,10 +265,9 @@ $ GIVCOL, LDGCOL, PERM, GIVNUM, C, S, WORK, $ IWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.1) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. INTEGER ICOMPQ, INFO, LDB, LDBX, LDGCOL, LDU, N, NRHS, diff --git a/lib/linalg/dlalsd.f b/lib/linalg/dlalsd.f index 510e0455a6..d22c45dc6e 100644 --- a/lib/linalg/dlalsd.f +++ b/lib/linalg/dlalsd.f @@ -164,8 +164,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * *> \par Contributors: @@ -179,10 +177,9 @@ SUBROUTINE DLALSD( UPLO, SMLSIZ, N, NRHS, D, E, B, LDB, RCOND, $ RANK, WORK, IWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/dlamrg.f b/lib/linalg/dlamrg.f index de19508e45..80bd354b97 100644 --- a/lib/linalg/dlamrg.f +++ b/lib/linalg/dlamrg.f @@ -92,17 +92,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2016 -* *> \ingroup auxOTHERcomputational * * ===================================================================== SUBROUTINE DLAMRG( N1, N2, A, DTRD1, DTRD2, INDEX ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2016 * * .. Scalar Arguments .. INTEGER DTRD1, DTRD2, N1, N2 diff --git a/lib/linalg/dlange.f b/lib/linalg/dlange.f index 9dbf45e818..9d214cb542 100644 --- a/lib/linalg/dlange.f +++ b/lib/linalg/dlange.f @@ -107,17 +107,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleGEauxiliary * * ===================================================================== DOUBLE PRECISION FUNCTION DLANGE( NORM, M, N, A, LDA, WORK ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER NORM diff --git a/lib/linalg/dlanst.f b/lib/linalg/dlanst.f index e952e2dd21..c5bc7ea038 100644 --- a/lib/linalg/dlanst.f +++ b/lib/linalg/dlanst.f @@ -93,17 +93,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * * ===================================================================== DOUBLE PRECISION FUNCTION DLANST( NORM, N, D, E ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER NORM diff --git a/lib/linalg/dlansy.f b/lib/linalg/dlansy.f index 2372fce0a8..949c5535a2 100644 --- a/lib/linalg/dlansy.f +++ b/lib/linalg/dlansy.f @@ -115,17 +115,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleSYauxiliary * * ===================================================================== DOUBLE PRECISION FUNCTION DLANSY( NORM, UPLO, N, A, LDA, WORK ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER NORM, UPLO diff --git a/lib/linalg/dlapy2.f b/lib/linalg/dlapy2.f index bc01829a24..1f63193bb7 100644 --- a/lib/linalg/dlapy2.f +++ b/lib/linalg/dlapy2.f @@ -31,7 +31,7 @@ *> \verbatim *> *> DLAPY2 returns sqrt(x**2+y**2), taking care not to cause unnecessary -*> overflow. +*> overflow and unnecessary underflow. *> \endverbatim * * Arguments: @@ -56,17 +56,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup OTHERauxiliary * * ===================================================================== DOUBLE PRECISION FUNCTION DLAPY2( X, Y ) * -* -- LAPACK auxiliary routine (version 3.7.1) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. DOUBLE PRECISION X, Y @@ -81,13 +78,16 @@ PARAMETER ( ONE = 1.0D0 ) * .. * .. Local Scalars .. - DOUBLE PRECISION W, XABS, YABS, Z + DOUBLE PRECISION W, XABS, YABS, Z, HUGEVAL LOGICAL X_IS_NAN, Y_IS_NAN * .. * .. External Functions .. LOGICAL DISNAN EXTERNAL DISNAN * .. +* .. External Subroutines .. + DOUBLE PRECISION DLAMCH +* .. * .. Intrinsic Functions .. INTRINSIC ABS, MAX, MIN, SQRT * .. @@ -97,13 +97,14 @@ Y_IS_NAN = DISNAN( Y ) IF ( X_IS_NAN ) DLAPY2 = X IF ( Y_IS_NAN ) DLAPY2 = Y + HUGEVAL = DLAMCH( 'Overflow' ) * IF ( .NOT.( X_IS_NAN.OR.Y_IS_NAN ) ) THEN XABS = ABS( X ) YABS = ABS( Y ) W = MAX( XABS, YABS ) Z = MIN( XABS, YABS ) - IF( Z.EQ.ZERO ) THEN + IF( Z.EQ.ZERO .OR. W.GT.HUGEVAL ) THEN DLAPY2 = W ELSE DLAPY2 = W*SQRT( ONE+( Z / W )**2 ) diff --git a/lib/linalg/dlapy3.f b/lib/linalg/dlapy3.f index 3bbba88875..230a65cdb2 100644 --- a/lib/linalg/dlapy3.f +++ b/lib/linalg/dlapy3.f @@ -31,7 +31,7 @@ *> \verbatim *> *> DLAPY3 returns sqrt(x**2+y**2+z**2), taking care not to cause -*> unnecessary overflow. +*> unnecessary overflow and unnecessary underflow. *> \endverbatim * * Arguments: @@ -61,17 +61,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * * ===================================================================== DOUBLE PRECISION FUNCTION DLAPY3( X, Y, Z ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION X, Y, Z @@ -84,18 +81,22 @@ PARAMETER ( ZERO = 0.0D0 ) * .. * .. Local Scalars .. - DOUBLE PRECISION W, XABS, YABS, ZABS + DOUBLE PRECISION W, XABS, YABS, ZABS, HUGEVAL +* .. +* .. External Subroutines .. + DOUBLE PRECISION DLAMCH * .. * .. Intrinsic Functions .. INTRINSIC ABS, MAX, SQRT * .. * .. Executable Statements .. * + HUGEVAL = DLAMCH( 'Overflow' ) XABS = ABS( X ) YABS = ABS( Y ) ZABS = ABS( Z ) W = MAX( XABS, YABS, ZABS ) - IF( W.EQ.ZERO ) THEN + IF( W.EQ.ZERO .OR. W.GT.HUGEVAL ) THEN * W can be zero for max(0,nan,0) * adding all three entries together will make sure * NaN will not disappear. diff --git a/lib/linalg/dlarf.f b/lib/linalg/dlarf.f index e99d0bb2a9..ed21638645 100644 --- a/lib/linalg/dlarf.f +++ b/lib/linalg/dlarf.f @@ -117,17 +117,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERauxiliary * * ===================================================================== SUBROUTINE DLARF( SIDE, M, N, V, INCV, TAU, C, LDC, WORK ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER SIDE diff --git a/lib/linalg/dlarfb.f b/lib/linalg/dlarfb.f index 5b2cc2ba80..a3fa083b43 100644 --- a/lib/linalg/dlarfb.f +++ b/lib/linalg/dlarfb.f @@ -92,6 +92,8 @@ *> K is INTEGER *> The order of the matrix T (= the number of elementary *> reflectors whose product defines the block reflector). +*> If SIDE = 'L', M >= K >= 0; +*> if SIDE = 'R', N >= K >= 0. *> \endverbatim *> *> \param[in] V @@ -159,8 +161,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2013 -* *> \ingroup doubleOTHERauxiliary * *> \par Further Details: @@ -195,10 +195,9 @@ SUBROUTINE DLARFB( SIDE, TRANS, DIRECT, STOREV, M, N, K, V, LDV, $ T, LDT, C, LDC, WORK, LDWORK ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2013 * * .. Scalar Arguments .. CHARACTER DIRECT, SIDE, STOREV, TRANS diff --git a/lib/linalg/dlarfg.f b/lib/linalg/dlarfg.f index cb177a5703..9bfb45a6b0 100644 --- a/lib/linalg/dlarfg.f +++ b/lib/linalg/dlarfg.f @@ -99,17 +99,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERauxiliary * * ===================================================================== SUBROUTINE DLARFG( N, ALPHA, X, INCX, TAU ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX, N @@ -170,7 +167,7 @@ CALL DSCAL( N-1, RSAFMN, X, INCX ) BETA = BETA*RSAFMN ALPHA = ALPHA*RSAFMN - IF( ABS( BETA ).LT.SAFMIN ) + IF( (ABS( BETA ).LT.SAFMIN) .AND. (KNT .LT. 20) ) $ GO TO 10 * * New BETA is at most 1, at least SAFMIN diff --git a/lib/linalg/dlarft.f b/lib/linalg/dlarft.f index e69a6b792e..a8d9de61f1 100644 --- a/lib/linalg/dlarft.f +++ b/lib/linalg/dlarft.f @@ -130,8 +130,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERauxiliary * *> \par Further Details: @@ -163,10 +161,9 @@ * ===================================================================== SUBROUTINE DLARFT( DIRECT, STOREV, N, K, V, LDV, TAU, T, LDT ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER DIRECT, STOREV diff --git a/lib/linalg/dlas2.f b/lib/linalg/dlas2.f index 83873bc612..ea929e86f7 100644 --- a/lib/linalg/dlas2.f +++ b/lib/linalg/dlas2.f @@ -78,8 +78,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * *> \par Further Details: @@ -107,10 +105,9 @@ * ===================================================================== SUBROUTINE DLAS2( F, G, H, SSMIN, SSMAX ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION F, G, H, SSMAX, SSMIN diff --git a/lib/linalg/dlascl.f b/lib/linalg/dlascl.f index 03e1000a87..05ad1c4f3c 100644 --- a/lib/linalg/dlascl.f +++ b/lib/linalg/dlascl.f @@ -136,17 +136,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2016 -* *> \ingroup OTHERauxiliary * * ===================================================================== SUBROUTINE DLASCL( TYPE, KL, KU, CFROM, CTO, M, N, A, LDA, INFO ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2016 * * .. Scalar Arguments .. CHARACTER TYPE diff --git a/lib/linalg/dlasd4.f b/lib/linalg/dlasd4.f index 8b4a8762c8..acfd896b3b 100644 --- a/lib/linalg/dlasd4.f +++ b/lib/linalg/dlasd4.f @@ -140,8 +140,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * *> \par Contributors: @@ -153,10 +151,9 @@ * ===================================================================== SUBROUTINE DLASD4( N, I, D, Z, DELTA, RHO, SIGMA, WORK, INFO ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER I, INFO, N diff --git a/lib/linalg/dlasd5.f b/lib/linalg/dlasd5.f index 4896ba6b97..645c2fdc3e 100644 --- a/lib/linalg/dlasd5.f +++ b/lib/linalg/dlasd5.f @@ -103,8 +103,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * *> \par Contributors: @@ -116,10 +114,9 @@ * ===================================================================== SUBROUTINE DLASD5( I, D, Z, DELTA, RHO, DSIGMA, WORK ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER I diff --git a/lib/linalg/dlasd6.f b/lib/linalg/dlasd6.f index 5cab78a070..51e67588dd 100644 --- a/lib/linalg/dlasd6.f +++ b/lib/linalg/dlasd6.f @@ -297,8 +297,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2016 -* *> \ingroup OTHERauxiliary * *> \par Contributors: @@ -313,10 +311,9 @@ $ LDGNUM, POLES, DIFL, DIFR, Z, K, C, S, WORK, $ IWORK, INFO ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2016 * * .. Scalar Arguments .. INTEGER GIVPTR, ICOMPQ, INFO, K, LDGCOL, LDGNUM, NL, diff --git a/lib/linalg/dlasd7.f b/lib/linalg/dlasd7.f index 66f665cf88..ff9ba4c36a 100644 --- a/lib/linalg/dlasd7.f +++ b/lib/linalg/dlasd7.f @@ -264,8 +264,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * *> \par Contributors: @@ -280,10 +278,9 @@ $ PERM, GIVPTR, GIVCOL, LDGCOL, GIVNUM, LDGNUM, $ C, S, INFO ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER GIVPTR, ICOMPQ, INFO, K, LDGCOL, LDGNUM, NL, diff --git a/lib/linalg/dlasd8.f b/lib/linalg/dlasd8.f index fc5c48c528..a769bdb22e 100644 --- a/lib/linalg/dlasd8.f +++ b/lib/linalg/dlasd8.f @@ -152,8 +152,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup OTHERauxiliary * *> \par Contributors: @@ -166,10 +164,9 @@ SUBROUTINE DLASD8( ICOMPQ, K, D, Z, VF, VL, DIFL, DIFR, LDDIFR, $ DSIGMA, WORK, INFO ) * -* -- LAPACK auxiliary routine (version 3.7.1) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. INTEGER ICOMPQ, INFO, K, LDDIFR diff --git a/lib/linalg/dlasda.f b/lib/linalg/dlasda.f index f41a108b80..3e169a4edb 100644 --- a/lib/linalg/dlasda.f +++ b/lib/linalg/dlasda.f @@ -258,8 +258,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup OTHERauxiliary * *> \par Contributors: @@ -273,10 +271,9 @@ $ DIFL, DIFR, Z, POLES, GIVPTR, GIVCOL, LDGCOL, $ PERM, GIVNUM, C, S, WORK, IWORK, INFO ) * -* -- LAPACK auxiliary routine (version 3.7.1) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. INTEGER ICOMPQ, INFO, LDGCOL, LDU, N, SMLSIZ, SQRE diff --git a/lib/linalg/dlasdq.f b/lib/linalg/dlasdq.f index e7d3575a98..0c39b24f0d 100644 --- a/lib/linalg/dlasdq.f +++ b/lib/linalg/dlasdq.f @@ -197,8 +197,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2016 -* *> \ingroup OTHERauxiliary * *> \par Contributors: @@ -211,10 +209,9 @@ SUBROUTINE DLASDQ( UPLO, SQRE, N, NCVT, NRU, NCC, D, E, VT, LDVT, $ U, LDU, C, LDC, WORK, INFO ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2016 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/dlasdt.f b/lib/linalg/dlasdt.f index 37da2d035e..0d9999ea62 100644 --- a/lib/linalg/dlasdt.f +++ b/lib/linalg/dlasdt.f @@ -92,8 +92,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * *> \par Contributors: @@ -105,10 +103,9 @@ * ===================================================================== SUBROUTINE DLASDT( N, LVL, ND, INODE, NDIML, NDIMR, MSUB ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER LVL, MSUB, N, ND diff --git a/lib/linalg/dlaset.f b/lib/linalg/dlaset.f index 3a0c469a3c..625c757b6b 100644 --- a/lib/linalg/dlaset.f +++ b/lib/linalg/dlaset.f @@ -103,17 +103,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * * ===================================================================== SUBROUTINE DLASET( UPLO, M, N, ALPHA, BETA, A, LDA ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/dlasq1.f b/lib/linalg/dlasq1.f index 468676eebd..27fa30736e 100644 --- a/lib/linalg/dlasq1.f +++ b/lib/linalg/dlasq1.f @@ -101,17 +101,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup auxOTHERcomputational * * ===================================================================== SUBROUTINE DLASQ1( N, D, E, WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, N diff --git a/lib/linalg/dlasq2.f b/lib/linalg/dlasq2.f index 68d9228704..608ca7a619 100644 --- a/lib/linalg/dlasq2.f +++ b/lib/linalg/dlasq2.f @@ -95,8 +95,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup auxOTHERcomputational * *> \par Further Details: @@ -112,10 +110,9 @@ * ===================================================================== SUBROUTINE DLASQ2( N, Z, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, N @@ -184,10 +181,18 @@ * * 2-by-2 case. * - IF( Z( 2 ).LT.ZERO .OR. Z( 3 ).LT.ZERO ) THEN - INFO = -2 + IF( Z( 1 ).LT.ZERO ) THEN + INFO = -201 CALL XERBLA( 'DLASQ2', 2 ) RETURN + ELSE IF( Z( 2 ).LT.ZERO ) THEN + INFO = -202 + CALL XERBLA( 'DLASQ2', 2 ) + RETURN + ELSE IF( Z( 3 ).LT.ZERO ) THEN + INFO = -203 + CALL XERBLA( 'DLASQ2', 2 ) + RETURN ELSE IF( Z( 3 ).GT.Z( 1 ) ) THEN D = Z( 3 ) Z( 3 ) = Z( 1 ) @@ -267,8 +272,7 @@ * * Check whether the machine is IEEE conformable. * - IEEE = ILAENV( 10, 'DLASQ2', 'N', 1, 2, 3, 4 ).EQ.1 .AND. - $ ILAENV( 11, 'DLASQ2', 'N', 1, 2, 3, 4 ).EQ.1 + IEEE = ( ILAENV( 10, 'DLASQ2', 'N', 1, 2, 3, 4 ).EQ.1 ) * * Rearrange data for locality: Z=(q1,qq1,e1,ee1,q2,qq2,e2,ee2,...). * diff --git a/lib/linalg/dlasq3.f b/lib/linalg/dlasq3.f index c095bdbbb5..e4bdafe06e 100644 --- a/lib/linalg/dlasq3.f +++ b/lib/linalg/dlasq3.f @@ -173,8 +173,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2016 -* *> \ingroup auxOTHERcomputational * * ===================================================================== @@ -182,10 +180,9 @@ $ ITER, NDIV, IEEE, TTYPE, DMIN1, DMIN2, DN, DN1, $ DN2, G, TAU ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2016 * * .. Scalar Arguments .. LOGICAL IEEE diff --git a/lib/linalg/dlasq4.f b/lib/linalg/dlasq4.f index d4ddbbc7b2..2652ddb2ba 100644 --- a/lib/linalg/dlasq4.f +++ b/lib/linalg/dlasq4.f @@ -135,8 +135,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2016 -* *> \ingroup auxOTHERcomputational * *> \par Further Details: @@ -151,10 +149,9 @@ SUBROUTINE DLASQ4( I0, N0, Z, PP, N0IN, DMIN, DMIN1, DMIN2, DN, $ DN1, DN2, TAU, TTYPE, G ) * -* -- LAPACK computational routine (version 3.7.1) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2016 * * .. Scalar Arguments .. INTEGER I0, N0, N0IN, PP, TTYPE diff --git a/lib/linalg/dlasq5.f b/lib/linalg/dlasq5.f index 3812c879fa..5679ab60a5 100644 --- a/lib/linalg/dlasq5.f +++ b/lib/linalg/dlasq5.f @@ -136,18 +136,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup auxOTHERcomputational * * ===================================================================== SUBROUTINE DLASQ5( I0, N0, Z, PP, TAU, SIGMA, DMIN, DMIN1, DMIN2, $ DN, DNM1, DNM2, IEEE, EPS ) * -* -- LAPACK computational routine (version 3.7.1) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. LOGICAL IEEE diff --git a/lib/linalg/dlasq6.f b/lib/linalg/dlasq6.f index d871386bdb..9218b5060e 100644 --- a/lib/linalg/dlasq6.f +++ b/lib/linalg/dlasq6.f @@ -111,18 +111,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup auxOTHERcomputational * * ===================================================================== SUBROUTINE DLASQ6( I0, N0, Z, PP, DMIN, DMIN1, DMIN2, DN, $ DNM1, DNM2 ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER I0, N0, PP diff --git a/lib/linalg/dlasr.f b/lib/linalg/dlasr.f index 6059c6293a..dd0cedd85e 100644 --- a/lib/linalg/dlasr.f +++ b/lib/linalg/dlasr.f @@ -175,7 +175,7 @@ *> \verbatim *> A is DOUBLE PRECISION array, dimension (LDA,N) *> The M-by-N matrix A. On exit, A is overwritten by P*A if -*> SIDE = 'R' or by A*P**T if SIDE = 'L'. +*> SIDE = 'L' or by A*P**T if SIDE = 'R'. *> \endverbatim *> *> \param[in] LDA @@ -192,17 +192,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * * ===================================================================== SUBROUTINE DLASR( SIDE, PIVOT, DIRECT, M, N, C, S, A, LDA ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER DIRECT, PIVOT, SIDE diff --git a/lib/linalg/dlasrt.f b/lib/linalg/dlasrt.f index 4705311d78..d789239e3d 100644 --- a/lib/linalg/dlasrt.f +++ b/lib/linalg/dlasrt.f @@ -81,17 +81,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2016 -* *> \ingroup auxOTHERcomputational * * ===================================================================== SUBROUTINE DLASRT( ID, N, D, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2016 * * .. Scalar Arguments .. CHARACTER ID diff --git a/lib/linalg/dlasv2.f b/lib/linalg/dlasv2.f index 9371d6d3b2..64a06dee1a 100644 --- a/lib/linalg/dlasv2.f +++ b/lib/linalg/dlasv2.f @@ -107,8 +107,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * *> \par Further Details: @@ -138,10 +136,9 @@ * ===================================================================== SUBROUTINE DLASV2( F, G, H, SSMIN, SSMAX, SNR, CSR, SNL, CSL ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION CSL, CSR, F, G, H, SNL, SNR, SSMAX, SSMIN diff --git a/lib/linalg/dlaswp.f b/lib/linalg/dlaswp.f index 202fd8df1b..b35729a205 100644 --- a/lib/linalg/dlaswp.f +++ b/lib/linalg/dlaswp.f @@ -99,8 +99,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup doubleOTHERauxiliary * *> \par Further Details: @@ -115,10 +113,9 @@ * ===================================================================== SUBROUTINE DLASWP( N, A, LDA, K1, K2, IPIV, INCX ) * -* -- LAPACK auxiliary routine (version 3.7.1) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. INTEGER INCX, K1, K2, LDA, N diff --git a/lib/linalg/dlatrd.f b/lib/linalg/dlatrd.f index a1df43e48a..010a85a212 100644 --- a/lib/linalg/dlatrd.f +++ b/lib/linalg/dlatrd.f @@ -139,8 +139,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERauxiliary * *> \par Further Details: @@ -198,10 +196,9 @@ * ===================================================================== SUBROUTINE DLATRD( UPLO, N, NB, A, LDA, E, TAU, W, LDW ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/dlatrs.f b/lib/linalg/dlatrs.f index 5ad5f66c55..43f92911d7 100644 --- a/lib/linalg/dlatrs.f +++ b/lib/linalg/dlatrs.f @@ -158,8 +158,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERauxiliary * *> \par Further Details: @@ -238,10 +236,9 @@ SUBROUTINE DLATRS( UPLO, TRANS, DIAG, NORMIN, N, A, LDA, X, SCALE, $ CNORM, INFO ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER DIAG, NORMIN, TRANS, UPLO diff --git a/lib/linalg/dorg2l.f b/lib/linalg/dorg2l.f index 36ff4e5d4b..0a42d4cf5a 100644 --- a/lib/linalg/dorg2l.f +++ b/lib/linalg/dorg2l.f @@ -107,17 +107,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DORG2L( M, N, K, A, LDA, TAU, WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, K, LDA, M, N diff --git a/lib/linalg/dorg2r.f b/lib/linalg/dorg2r.f index 4b71011a9f..c64ad4b0ac 100644 --- a/lib/linalg/dorg2r.f +++ b/lib/linalg/dorg2r.f @@ -107,17 +107,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DORG2R( M, N, K, A, LDA, TAU, WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, K, LDA, M, N diff --git a/lib/linalg/dorgbr.f b/lib/linalg/dorgbr.f index cfebda5abd..1b242ff97f 100644 --- a/lib/linalg/dorgbr.f +++ b/lib/linalg/dorgbr.f @@ -150,17 +150,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date April 2012 -* *> \ingroup doubleGBcomputational * * ===================================================================== SUBROUTINE DORGBR( VECT, M, N, K, A, LDA, TAU, WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* April 2012 * * .. Scalar Arguments .. CHARACTER VECT @@ -221,8 +218,8 @@ CALL DORGQR( M, N, K, A, LDA, TAU, WORK, -1, IINFO ) ELSE IF( M.GT.1 ) THEN - CALL DORGQR( M-1, M-1, M-1, A( 2, 2 ), LDA, TAU, WORK, - $ -1, IINFO ) + CALL DORGQR( M-1, M-1, M-1, A, LDA, TAU, WORK, -1, + $ IINFO ) END IF END IF ELSE @@ -230,8 +227,8 @@ CALL DORGLQ( M, N, K, A, LDA, TAU, WORK, -1, IINFO ) ELSE IF( N.GT.1 ) THEN - CALL DORGLQ( N-1, N-1, N-1, A( 2, 2 ), LDA, TAU, WORK, - $ -1, IINFO ) + CALL DORGLQ( N-1, N-1, N-1, A, LDA, TAU, WORK, -1, + $ IINFO ) END IF END IF END IF diff --git a/lib/linalg/dorgl2.f b/lib/linalg/dorgl2.f index 5d8985d758..ce1d2c6750 100644 --- a/lib/linalg/dorgl2.f +++ b/lib/linalg/dorgl2.f @@ -106,17 +106,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DORGL2( M, N, K, A, LDA, TAU, WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, K, LDA, M, N diff --git a/lib/linalg/dorglq.f b/lib/linalg/dorglq.f index 912b5de84e..8c37c18b75 100644 --- a/lib/linalg/dorglq.f +++ b/lib/linalg/dorglq.f @@ -120,17 +120,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DORGLQ( M, N, K, A, LDA, TAU, WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, K, LDA, LWORK, M, N diff --git a/lib/linalg/dorgql.f b/lib/linalg/dorgql.f index ea12be91b1..45e5bf19f1 100644 --- a/lib/linalg/dorgql.f +++ b/lib/linalg/dorgql.f @@ -121,17 +121,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DORGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, K, LDA, LWORK, M, N diff --git a/lib/linalg/dorgqr.f b/lib/linalg/dorgqr.f index 628eeacba7..a41ce7ed56 100644 --- a/lib/linalg/dorgqr.f +++ b/lib/linalg/dorgqr.f @@ -121,17 +121,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DORGQR( M, N, K, A, LDA, TAU, WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, K, LDA, LWORK, M, N diff --git a/lib/linalg/dorgtr.f b/lib/linalg/dorgtr.f index 72623eac06..0a0ab15a78 100644 --- a/lib/linalg/dorgtr.f +++ b/lib/linalg/dorgtr.f @@ -116,17 +116,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DORGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/dorm2l.f b/lib/linalg/dorm2l.f index 1014cb2378..c99039c541 100644 --- a/lib/linalg/dorm2l.f +++ b/lib/linalg/dorm2l.f @@ -151,18 +151,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DORM2L( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, $ WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER SIDE, TRANS diff --git a/lib/linalg/dorm2r.f b/lib/linalg/dorm2r.f index 632b70e740..ac88eec8dc 100644 --- a/lib/linalg/dorm2r.f +++ b/lib/linalg/dorm2r.f @@ -151,18 +151,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DORM2R( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, $ WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER SIDE, TRANS diff --git a/lib/linalg/dormbr.f b/lib/linalg/dormbr.f index f035d0ae66..86abb10072 100644 --- a/lib/linalg/dormbr.f +++ b/lib/linalg/dormbr.f @@ -187,18 +187,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DORMBR( VECT, SIDE, TRANS, M, N, K, A, LDA, TAU, C, $ LDC, WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER SIDE, TRANS, VECT @@ -240,10 +237,10 @@ * IF( LEFT ) THEN NQ = M - NW = N + NW = MAX( 1, N ) ELSE NQ = N - NW = M + NW = MAX( 1, M ) END IF IF( .NOT.APPLYQ .AND. .NOT.LSAME( VECT, 'P' ) ) THEN INFO = -1 @@ -263,7 +260,7 @@ INFO = -8 ELSE IF( LDC.LT.MAX( 1, M ) ) THEN INFO = -11 - ELSE IF( LWORK.LT.MAX( 1, NW ) .AND. .NOT.LQUERY ) THEN + ELSE IF( LWORK.LT.NW .AND. .NOT.LQUERY ) THEN INFO = -13 END IF * @@ -285,7 +282,7 @@ $ -1 ) END IF END IF - LWKOPT = MAX( 1, NW )*NB + LWKOPT = NW*NB WORK( 1 ) = LWKOPT END IF * diff --git a/lib/linalg/dorml2.f b/lib/linalg/dorml2.f index 2c55c7f1fd..a9ddd460d8 100644 --- a/lib/linalg/dorml2.f +++ b/lib/linalg/dorml2.f @@ -151,18 +151,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DORML2( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, $ WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER SIDE, TRANS diff --git a/lib/linalg/dormlq.f b/lib/linalg/dormlq.f index bb5469d273..ef039285ab 100644 --- a/lib/linalg/dormlq.f +++ b/lib/linalg/dormlq.f @@ -159,18 +159,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DORMLQ( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, $ WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER SIDE, TRANS @@ -217,10 +214,10 @@ * IF( LEFT ) THEN NQ = M - NW = N + NW = MAX( 1, N ) ELSE NQ = N - NW = M + NW = MAX( 1, M ) END IF IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN INFO = -1 @@ -236,7 +233,7 @@ INFO = -7 ELSE IF( LDC.LT.MAX( 1, M ) ) THEN INFO = -10 - ELSE IF( LWORK.LT.MAX( 1, NW ) .AND. .NOT.LQUERY ) THEN + ELSE IF( LWORK.LT.NW .AND. .NOT.LQUERY ) THEN INFO = -12 END IF * @@ -246,7 +243,7 @@ * NB = MIN( NBMAX, ILAENV( 1, 'DORMLQ', SIDE // TRANS, M, N, K, $ -1 ) ) - LWKOPT = MAX( 1, NW )*NB + TSIZE + LWKOPT = NW*NB + TSIZE WORK( 1 ) = LWKOPT END IF * @@ -267,7 +264,7 @@ NBMIN = 2 LDWORK = NW IF( NB.GT.1 .AND. NB.LT.K ) THEN - IF( LWORK.LT.NW*NB+TSIZE ) THEN + IF( LWORK.LT.LWKOPT ) THEN NB = (LWORK-TSIZE) / LDWORK NBMIN = MAX( 2, ILAENV( 2, 'DORMLQ', SIDE // TRANS, M, N, K, $ -1 ) ) diff --git a/lib/linalg/dormql.f b/lib/linalg/dormql.f index 7d2b5d6c32..7c9f189e0d 100644 --- a/lib/linalg/dormql.f +++ b/lib/linalg/dormql.f @@ -159,18 +159,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DORMQL( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, $ WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER SIDE, TRANS @@ -269,7 +266,7 @@ NBMIN = 2 LDWORK = NW IF( NB.GT.1 .AND. NB.LT.K ) THEN - IF( LWORK.LT.NW*NB+TSIZE ) THEN + IF( LWORK.LT.LWKOPT ) THEN NB = (LWORK-TSIZE) / LDWORK NBMIN = MAX( 2, ILAENV( 2, 'DORMQL', SIDE // TRANS, M, N, K, $ -1 ) ) diff --git a/lib/linalg/dormqr.f b/lib/linalg/dormqr.f index 7f2ebb9ace..4d0bae3a5f 100644 --- a/lib/linalg/dormqr.f +++ b/lib/linalg/dormqr.f @@ -159,18 +159,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DORMQR( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, $ WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER SIDE, TRANS @@ -216,10 +213,10 @@ * IF( LEFT ) THEN NQ = M - NW = N + NW = MAX( 1, N ) ELSE NQ = N - NW = M + NW = MAX( 1, M ) END IF IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN INFO = -1 @@ -235,7 +232,7 @@ INFO = -7 ELSE IF( LDC.LT.MAX( 1, M ) ) THEN INFO = -10 - ELSE IF( LWORK.LT.MAX( 1, NW ) .AND. .NOT.LQUERY ) THEN + ELSE IF( LWORK.LT.NW .AND. .NOT.LQUERY ) THEN INFO = -12 END IF * @@ -245,7 +242,7 @@ * NB = MIN( NBMAX, ILAENV( 1, 'DORMQR', SIDE // TRANS, M, N, K, $ -1 ) ) - LWKOPT = MAX( 1, NW )*NB + TSIZE + LWKOPT = NW*NB + TSIZE WORK( 1 ) = LWKOPT END IF * @@ -266,7 +263,7 @@ NBMIN = 2 LDWORK = NW IF( NB.GT.1 .AND. NB.LT.K ) THEN - IF( LWORK.LT.NW*NB+TSIZE ) THEN + IF( LWORK.LT.LWKOPT ) THEN NB = (LWORK-TSIZE) / LDWORK NBMIN = MAX( 2, ILAENV( 2, 'DORMQR', SIDE // TRANS, M, N, K, $ -1 ) ) diff --git a/lib/linalg/dormtr.f b/lib/linalg/dormtr.f index d2443c1dac..1f664d63cc 100644 --- a/lib/linalg/dormtr.f +++ b/lib/linalg/dormtr.f @@ -163,18 +163,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DORMTR( SIDE, UPLO, TRANS, M, N, A, LDA, TAU, C, LDC, $ WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER SIDE, TRANS, UPLO @@ -214,10 +211,10 @@ * IF( LEFT ) THEN NQ = M - NW = N + NW = MAX( 1, N ) ELSE NQ = N - NW = M + NW = MAX( 1, M ) END IF IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN INFO = -1 @@ -234,7 +231,7 @@ INFO = -7 ELSE IF( LDC.LT.MAX( 1, M ) ) THEN INFO = -10 - ELSE IF( LWORK.LT.MAX( 1, NW ) .AND. .NOT.LQUERY ) THEN + ELSE IF( LWORK.LT.NW .AND. .NOT.LQUERY ) THEN INFO = -12 END IF * @@ -256,7 +253,7 @@ $ -1 ) END IF END IF - LWKOPT = MAX( 1, NW )*NB + LWKOPT = NW*NB WORK( 1 ) = LWKOPT END IF * diff --git a/lib/linalg/dpotf2.f b/lib/linalg/dpotf2.f index 1fb60a903b..08fa4957fd 100644 --- a/lib/linalg/dpotf2.f +++ b/lib/linalg/dpotf2.f @@ -102,17 +102,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doublePOcomputational * * ===================================================================== SUBROUTINE DPOTF2( UPLO, N, A, LDA, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/dpotrf.f b/lib/linalg/dpotrf.f index 1fa75a4654..1679fc3cd8 100644 --- a/lib/linalg/dpotrf.f +++ b/lib/linalg/dpotrf.f @@ -100,17 +100,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doublePOcomputational * * ===================================================================== SUBROUTINE DPOTRF( UPLO, N, A, LDA, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/dpotrf2.f b/lib/linalg/dpotrf2.f index 0d419c4f00..6c28ce6d67 100644 --- a/lib/linalg/dpotrf2.f +++ b/lib/linalg/dpotrf2.f @@ -99,17 +99,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doublePOcomputational * * ===================================================================== RECURSIVE SUBROUTINE DPOTRF2( UPLO, N, A, LDA, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/drot.f b/lib/linalg/drot.f index 0d33ea76c8..0386626c8f 100644 --- a/lib/linalg/drot.f +++ b/lib/linalg/drot.f @@ -76,8 +76,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level1 * *> \par Further Details: @@ -92,10 +90,9 @@ * ===================================================================== SUBROUTINE DROT(N,DX,INCX,DY,INCY,C,S) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION C,S @@ -139,4 +136,7 @@ END DO END IF RETURN +* +* End of DROT +* END diff --git a/lib/linalg/drscl.f b/lib/linalg/drscl.f index 9251143680..fcd8569650 100644 --- a/lib/linalg/drscl.f +++ b/lib/linalg/drscl.f @@ -77,17 +77,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERauxiliary * * ===================================================================== SUBROUTINE DRSCL( N, SA, SX, INCX ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX, N @@ -112,7 +109,7 @@ EXTERNAL DLAMCH * .. * .. External Subroutines .. - EXTERNAL DSCAL + EXTERNAL DSCAL, DLABAD * .. * .. Intrinsic Functions .. INTRINSIC ABS diff --git a/lib/linalg/dscal.f b/lib/linalg/dscal.f index e0a92de6ba..3713427334 100644 --- a/lib/linalg/dscal.f +++ b/lib/linalg/dscal.f @@ -62,8 +62,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level1 * *> \par Further Details: @@ -79,10 +77,9 @@ * ===================================================================== SUBROUTINE DSCAL(N,DA,DX,INCX) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION DA @@ -133,4 +130,7 @@ END DO END IF RETURN +* +* End of DSCAL +* END diff --git a/lib/linalg/dstedc.f b/lib/linalg/dstedc.f index 61b44bc06b..2ed84afaac 100644 --- a/lib/linalg/dstedc.f +++ b/lib/linalg/dstedc.f @@ -173,8 +173,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup auxOTHERcomputational * *> \par Contributors: @@ -188,10 +186,9 @@ SUBROUTINE DSTEDC( COMPZ, N, D, E, Z, LDZ, WORK, LWORK, IWORK, $ LIWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.1) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. CHARACTER COMPZ diff --git a/lib/linalg/dsteqr.f b/lib/linalg/dsteqr.f index c34a548984..50a9188c7c 100644 --- a/lib/linalg/dsteqr.f +++ b/lib/linalg/dsteqr.f @@ -124,17 +124,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup auxOTHERcomputational * * ===================================================================== SUBROUTINE DSTEQR( COMPZ, N, D, E, Z, LDZ, WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER COMPZ diff --git a/lib/linalg/dsterf.f b/lib/linalg/dsterf.f index 3401894819..b0f8d36084 100644 --- a/lib/linalg/dsterf.f +++ b/lib/linalg/dsterf.f @@ -79,17 +79,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup auxOTHERcomputational * * ===================================================================== SUBROUTINE DSTERF( N, D, E, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, N diff --git a/lib/linalg/dswap.f b/lib/linalg/dswap.f index 94dfea3bb9..b7600aa2d4 100644 --- a/lib/linalg/dswap.f +++ b/lib/linalg/dswap.f @@ -66,8 +66,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level1 * *> \par Further Details: @@ -82,10 +80,9 @@ * ===================================================================== SUBROUTINE DSWAP(N,DX,INCX,DY,INCY) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX,INCY,N @@ -150,4 +147,7 @@ END DO END IF RETURN +* +* End of DSWAP +* END diff --git a/lib/linalg/dsyev.f b/lib/linalg/dsyev.f index ee8c479abe..da7557ee02 100644 --- a/lib/linalg/dsyev.f +++ b/lib/linalg/dsyev.f @@ -125,17 +125,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleSYeigen * * ===================================================================== SUBROUTINE DSYEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, INFO ) * -* -- LAPACK driver routine (version 3.7.0) -- +* -- LAPACK driver routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER JOBZ, UPLO diff --git a/lib/linalg/dsyevd.f b/lib/linalg/dsyevd.f index 2db67846dc..edbe896fe8 100644 --- a/lib/linalg/dsyevd.f +++ b/lib/linalg/dsyevd.f @@ -167,8 +167,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleSYeigen * *> \par Contributors: @@ -185,10 +183,9 @@ SUBROUTINE DSYEVD( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, IWORK, $ LIWORK, INFO ) * -* -- LAPACK driver routine (version 3.7.0) -- +* -- LAPACK driver routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER JOBZ, UPLO diff --git a/lib/linalg/dsygs2.f b/lib/linalg/dsygs2.f index a54955c01e..8a39bea77e 100644 --- a/lib/linalg/dsygs2.f +++ b/lib/linalg/dsygs2.f @@ -120,17 +120,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleSYcomputational * * ===================================================================== SUBROUTINE DSYGS2( ITYPE, UPLO, N, A, LDA, B, LDB, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/dsygst.f b/lib/linalg/dsygst.f index 5055acdf1d..05b90372ab 100644 --- a/lib/linalg/dsygst.f +++ b/lib/linalg/dsygst.f @@ -120,17 +120,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleSYcomputational * * ===================================================================== SUBROUTINE DSYGST( ITYPE, UPLO, N, A, LDA, B, LDB, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/dsygv.f b/lib/linalg/dsygv.f index 651abc5c7b..5208dbb1f1 100644 --- a/lib/linalg/dsygv.f +++ b/lib/linalg/dsygv.f @@ -167,18 +167,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleSYeigen * * ===================================================================== SUBROUTINE DSYGV( ITYPE, JOBZ, UPLO, N, A, LDA, B, LDB, W, WORK, $ LWORK, INFO ) * -* -- LAPACK driver routine (version 3.7.0) -- +* -- LAPACK driver routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER JOBZ, UPLO diff --git a/lib/linalg/dsygvd.f b/lib/linalg/dsygvd.f index 29c78283a7..61134bedce 100644 --- a/lib/linalg/dsygvd.f +++ b/lib/linalg/dsygvd.f @@ -203,8 +203,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleSYeigen * *> \par Further Details: @@ -227,10 +225,9 @@ SUBROUTINE DSYGVD( ITYPE, JOBZ, UPLO, N, A, LDA, B, LDB, W, WORK, $ LWORK, IWORK, LIWORK, INFO ) * -* -- LAPACK driver routine (version 3.7.0) -- +* -- LAPACK driver routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER JOBZ, UPLO diff --git a/lib/linalg/dsymm.f b/lib/linalg/dsymm.f index 622d2469f1..683e79f6ad 100644 --- a/lib/linalg/dsymm.f +++ b/lib/linalg/dsymm.f @@ -168,8 +168,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level3 * *> \par Further Details: @@ -189,10 +187,9 @@ * ===================================================================== SUBROUTINE DSYMM(SIDE,UPLO,M,N,ALPHA,A,LDA,B,LDB,BETA,C,LDC) * -* -- Reference BLAS level3 routine (version 3.7.0) -- +* -- Reference BLAS level3 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION ALPHA,BETA @@ -362,6 +359,6 @@ * RETURN * -* End of DSYMM . +* End of DSYMM * END diff --git a/lib/linalg/dsymv.f b/lib/linalg/dsymv.f index 4bf973f10a..17310d7c62 100644 --- a/lib/linalg/dsymv.f +++ b/lib/linalg/dsymv.f @@ -130,8 +130,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level2 * *> \par Further Details: @@ -152,10 +150,9 @@ * ===================================================================== SUBROUTINE DSYMV(UPLO,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY) * -* -- Reference BLAS level2 routine (version 3.7.0) -- +* -- Reference BLAS level2 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION ALPHA,BETA @@ -328,6 +325,6 @@ * RETURN * -* End of DSYMV . +* End of DSYMV * END diff --git a/lib/linalg/dsyr2.f b/lib/linalg/dsyr2.f index 8970c4dcfd..4bad19b96b 100644 --- a/lib/linalg/dsyr2.f +++ b/lib/linalg/dsyr2.f @@ -126,8 +126,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level2 * *> \par Further Details: @@ -147,10 +145,9 @@ * ===================================================================== SUBROUTINE DSYR2(UPLO,N,ALPHA,X,INCX,Y,INCY,A,LDA) * -* -- Reference BLAS level2 routine (version 3.7.0) -- +* -- Reference BLAS level2 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION ALPHA @@ -293,6 +290,6 @@ * RETURN * -* End of DSYR2 . +* End of DSYR2 * END diff --git a/lib/linalg/dsyr2k.f b/lib/linalg/dsyr2k.f index f3a5940c7f..f5d16e0854 100644 --- a/lib/linalg/dsyr2k.f +++ b/lib/linalg/dsyr2k.f @@ -170,8 +170,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level3 * *> \par Further Details: @@ -192,10 +190,9 @@ * ===================================================================== SUBROUTINE DSYR2K(UPLO,TRANS,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC) * -* -- Reference BLAS level3 routine (version 3.7.0) -- +* -- Reference BLAS level3 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION ALPHA,BETA @@ -394,6 +391,6 @@ * RETURN * -* End of DSYR2K. +* End of DSYR2K * END diff --git a/lib/linalg/dsyrk.f b/lib/linalg/dsyrk.f index 4be4d8d3c4..0548c0ce2f 100644 --- a/lib/linalg/dsyrk.f +++ b/lib/linalg/dsyrk.f @@ -148,8 +148,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level3 * *> \par Further Details: @@ -169,10 +167,9 @@ * ===================================================================== SUBROUTINE DSYRK(UPLO,TRANS,N,K,ALPHA,A,LDA,BETA,C,LDC) * -* -- Reference BLAS level3 routine (version 3.7.0) -- +* -- Reference BLAS level3 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION ALPHA,BETA @@ -359,6 +356,6 @@ * RETURN * -* End of DSYRK . +* End of DSYRK * END diff --git a/lib/linalg/dsytd2.f b/lib/linalg/dsytd2.f index 6fb4d5507e..977b6daa41 100644 --- a/lib/linalg/dsytd2.f +++ b/lib/linalg/dsytd2.f @@ -120,8 +120,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleSYcomputational * *> \par Further Details: @@ -173,10 +171,9 @@ * ===================================================================== SUBROUTINE DSYTD2( UPLO, N, A, LDA, D, E, TAU, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/dsytrd.f b/lib/linalg/dsytrd.f index d330b241fa..3dcfc3db2b 100644 --- a/lib/linalg/dsytrd.f +++ b/lib/linalg/dsytrd.f @@ -139,8 +139,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleSYcomputational * *> \par Further Details: @@ -192,10 +190,9 @@ * ===================================================================== SUBROUTINE DSYTRD( UPLO, N, A, LDA, D, E, TAU, WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/dtrmm.f b/lib/linalg/dtrmm.f index 0241c4d146..b2cc0a1fa8 100644 --- a/lib/linalg/dtrmm.f +++ b/lib/linalg/dtrmm.f @@ -156,8 +156,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level3 * *> \par Further Details: @@ -177,10 +175,9 @@ * ===================================================================== SUBROUTINE DTRMM(SIDE,UPLO,TRANSA,DIAG,M,N,ALPHA,A,LDA,B,LDB) * -* -- Reference BLAS level3 routine (version 3.7.0) -- +* -- Reference BLAS level3 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION ALPHA @@ -410,6 +407,6 @@ * RETURN * -* End of DTRMM . +* End of DTRMM * END diff --git a/lib/linalg/dtrmv.f b/lib/linalg/dtrmv.f index 11c12ac724..e8af8e6136 100644 --- a/lib/linalg/dtrmv.f +++ b/lib/linalg/dtrmv.f @@ -125,8 +125,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level2 * *> \par Further Details: @@ -147,10 +145,9 @@ * ===================================================================== SUBROUTINE DTRMV(UPLO,TRANS,DIAG,N,A,LDA,X,INCX) * -* -- Reference BLAS level2 routine (version 3.7.0) -- +* -- Reference BLAS level2 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX,LDA,N @@ -337,6 +334,6 @@ * RETURN * -* End of DTRMV . +* End of DTRMV * END diff --git a/lib/linalg/dtrsm.f b/lib/linalg/dtrsm.f index 5a92bcafd0..fa8080bc92 100644 --- a/lib/linalg/dtrsm.f +++ b/lib/linalg/dtrsm.f @@ -159,8 +159,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level3 * *> \par Further Details: @@ -181,10 +179,9 @@ * ===================================================================== SUBROUTINE DTRSM(SIDE,UPLO,TRANSA,DIAG,M,N,ALPHA,A,LDA,B,LDB) * -* -- Reference BLAS level3 routine (version 3.7.0) -- +* -- Reference BLAS level3 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION ALPHA @@ -438,6 +435,6 @@ * RETURN * -* End of DTRSM . +* End of DTRSM * END diff --git a/lib/linalg/dtrsv.f b/lib/linalg/dtrsv.f index 331f1d4311..d8ea9fa898 100644 --- a/lib/linalg/dtrsv.f +++ b/lib/linalg/dtrsv.f @@ -136,17 +136,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup double_blas_level1 * * ===================================================================== SUBROUTINE DTRSV(UPLO,TRANS,DIAG,N,A,LDA,X,INCX) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX,LDA,N @@ -333,6 +330,6 @@ * RETURN * -* End of DTRSV . +* End of DTRSV * END diff --git a/lib/linalg/dtrti2.f b/lib/linalg/dtrti2.f index 0a9d5b696c..0d9115554c 100644 --- a/lib/linalg/dtrti2.f +++ b/lib/linalg/dtrti2.f @@ -103,17 +103,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DTRTI2( UPLO, DIAG, N, A, LDA, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER DIAG, UPLO diff --git a/lib/linalg/dtrtri.f b/lib/linalg/dtrtri.f index d34b40bcc0..1cf9a9aafb 100644 --- a/lib/linalg/dtrtri.f +++ b/lib/linalg/dtrtri.f @@ -102,17 +102,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup doubleOTHERcomputational * * ===================================================================== SUBROUTINE DTRTRI( UPLO, DIAG, N, A, LDA, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER DIAG, UPLO diff --git a/lib/linalg/idamax.f b/lib/linalg/idamax.f index 17041680a4..1be301ea3e 100644 --- a/lib/linalg/idamax.f +++ b/lib/linalg/idamax.f @@ -43,7 +43,7 @@ *> \param[in] INCX *> \verbatim *> INCX is INTEGER -*> storage spacing between elements of SX +*> storage spacing between elements of DX *> \endverbatim * * Authors: @@ -54,8 +54,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup aux_blas * *> \par Further Details: @@ -71,10 +69,9 @@ * ===================================================================== INTEGER FUNCTION IDAMAX(N,DX,INCX) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX,N @@ -123,4 +120,7 @@ END DO END IF RETURN +* +* End of IDAMAX +* END diff --git a/lib/linalg/ieeeck.f b/lib/linalg/ieeeck.f index 2655958b4a..74065c3b4e 100644 --- a/lib/linalg/ieeeck.f +++ b/lib/linalg/ieeeck.f @@ -75,17 +75,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * * ===================================================================== INTEGER FUNCTION IEEECK( ISPEC, ZERO, ONE ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER ISPEC diff --git a/lib/linalg/iladlc.f b/lib/linalg/iladlc.f index c6476113d1..a98e7218bf 100644 --- a/lib/linalg/iladlc.f +++ b/lib/linalg/iladlc.f @@ -71,17 +71,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * * ===================================================================== INTEGER FUNCTION ILADLC( M, N, A, LDA ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER M, N, LDA diff --git a/lib/linalg/iladlr.f b/lib/linalg/iladlr.f index e8951d86cc..b1abded84b 100644 --- a/lib/linalg/iladlr.f +++ b/lib/linalg/iladlr.f @@ -71,17 +71,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * * ===================================================================== INTEGER FUNCTION ILADLR( M, N, A, LDA ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER M, N, LDA diff --git a/lib/linalg/ilaenv.f b/lib/linalg/ilaenv.f index 2be0581517..af28503986 100644 --- a/lib/linalg/ilaenv.f +++ b/lib/linalg/ilaenv.f @@ -79,9 +79,9 @@ *> = 9: maximum size of the subproblems at the bottom of the *> computation tree in the divide-and-conquer algorithm *> (used by xGELSD and xGESDD) -*> =10: ieee NaN arithmetic can be trusted not to trap +*> =10: ieee infinity and NaN arithmetic can be trusted not to trap *> =11: infinity arithmetic can be trusted not to trap -*> 12 <= ISPEC <= 16: +*> 12 <= ISPEC <= 17: *> xHSEQR or related subroutines, *> see IPARMQ for detailed explanation *> \endverbatim @@ -132,8 +132,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * *> \par Further Details: @@ -162,10 +160,9 @@ * ===================================================================== INTEGER FUNCTION ILAENV( ISPEC, NAME, OPTS, N1, N2, N3, N4 ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER*( * ) NAME, OPTS @@ -176,8 +173,8 @@ * * .. Local Scalars .. INTEGER I, IC, IZ, NB, NBMIN, NX - LOGICAL CNAME, SNAME - CHARACTER C1*1, C2*2, C4*2, C3*3, SUBNAM*6 + LOGICAL CNAME, SNAME, TWOSTAGE + CHARACTER C1*1, C2*2, C4*2, C3*3, SUBNAM*16 * .. * .. Intrinsic Functions .. INTRINSIC CHAR, ICHAR, INT, MIN, REAL @@ -189,8 +186,7 @@ * .. Executable Statements .. * GO TO ( 10, 10, 10, 80, 90, 100, 110, 120, - $ 130, 140, 150, 160, 160, 160, 160, 160, - $ 170, 170, 170, 170, 170 )ISPEC + $ 130, 140, 150, 160, 160, 160, 160, 160, 160)ISPEC * * Invalid value for ISPEC * @@ -257,6 +253,8 @@ C2 = SUBNAM( 2: 3 ) C3 = SUBNAM( 4: 6 ) C4 = C3( 2: 3 ) + TWOSTAGE = LEN( SUBNAM ).GE.11 + $ .AND. SUBNAM( 11: 11 ).EQ.'2' * GO TO ( 50, 60, 70 )ISPEC * @@ -270,7 +268,16 @@ * NB = 1 * - IF( C2.EQ.'GE' ) THEN + IF( SUBNAM(2:6).EQ.'LAORH' ) THEN +* +* This is for *LAORHR_GETRFNP routine +* + IF( SNAME ) THEN + NB = 32 + ELSE + NB = 32 + END IF + ELSE IF( C2.EQ.'GE' ) THEN IF( C3.EQ.'TRF' ) THEN IF( SNAME ) THEN NB = 64 @@ -360,9 +367,17 @@ ELSE IF( C2.EQ.'SY' ) THEN IF( C3.EQ.'TRF' ) THEN IF( SNAME ) THEN - NB = 64 + IF( TWOSTAGE ) THEN + NB = 192 + ELSE + NB = 64 + END IF ELSE - NB = 64 + IF( TWOSTAGE ) THEN + NB = 192 + ELSE + NB = 64 + END IF END IF ELSE IF( SNAME .AND. C3.EQ.'TRD' ) THEN NB = 32 @@ -371,7 +386,11 @@ END IF ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN IF( C3.EQ.'TRF' ) THEN - NB = 64 + IF( TWOSTAGE ) THEN + NB = 192 + ELSE + NB = 64 + END IF ELSE IF( C3.EQ.'TRD' ) THEN NB = 32 ELSE IF( C3.EQ.'GST' ) THEN @@ -664,7 +683,7 @@ * 140 CONTINUE * -* ISPEC = 10: ieee NaN arithmetic can be trusted not to trap +* ISPEC = 10: ieee and infinity NaN arithmetic can be trusted not to trap * * ILAENV = 0 ILAENV = 1 @@ -675,7 +694,7 @@ * 150 CONTINUE * -* ISPEC = 11: infinity arithmetic can be trusted not to trap +* ISPEC = 11: ieee infinity arithmetic can be trusted not to trap * * ILAENV = 0 ILAENV = 1 @@ -686,17 +705,10 @@ * 160 CONTINUE * -* 12 <= ISPEC <= 16: xHSEQR or related subroutines. +* 12 <= ISPEC <= 17: xHSEQR or related subroutines. * ILAENV = IPARMQ( ISPEC, NAME, OPTS, N1, N2, N3, N4 ) RETURN -* - 170 CONTINUE -* -* 17 <= ISPEC <= 21: 2stage eigenvalues and SVD or related subroutines. -* - ILAENV = IPARAM2STAGE( ISPEC, NAME, OPTS, N1, N2, N3, N4 ) - RETURN * * End of ILAENV * diff --git a/lib/linalg/ilazlc.f b/lib/linalg/ilazlc.f index 07dfc93e31..8af3430e61 100644 --- a/lib/linalg/ilazlc.f +++ b/lib/linalg/ilazlc.f @@ -71,17 +71,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERauxiliary * * ===================================================================== INTEGER FUNCTION ILAZLC( M, N, A, LDA ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER M, N, LDA diff --git a/lib/linalg/ilazlr.f b/lib/linalg/ilazlr.f index 4ca4ed1a44..e0134a6a35 100644 --- a/lib/linalg/ilazlr.f +++ b/lib/linalg/ilazlr.f @@ -71,17 +71,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERauxiliary * * ===================================================================== INTEGER FUNCTION ILAZLR( M, N, A, LDA ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER M, N, LDA diff --git a/lib/linalg/iparmq.f b/lib/linalg/iparmq.f index e576e0db01..54c05471ca 100644 --- a/lib/linalg/iparmq.f +++ b/lib/linalg/iparmq.f @@ -60,7 +60,7 @@ *> invest in an (expensive) multi-shift QR sweep. *> If the aggressive early deflation subroutine *> finds LD converged eigenvalues from an order -*> NW deflation window and LD.GT.(NW*NIBBLE)/100, +*> NW deflation window and LD > (NW*NIBBLE)/100, *> then the next QR sweep is skipped and early *> deflation is applied immediately to the *> remaining active diagonal block. Setting @@ -100,17 +100,21 @@ *> IPARMQ(ISPEC=16)=1 may be more efficient than *> IPARMQ(ISPEC=16)=2 despite the greater level of *> arithmetic work implied by the latter choice.) +*> +*> ISPEC=17: (ICOST) An estimate of the relative cost of flops +*> within the near-the-diagonal shift chase compared +*> to flops within the BLAS calls of a QZ sweep. *> \endverbatim *> *> \param[in] NAME *> \verbatim -*> NAME is character string +*> NAME is CHARACTER string *> Name of the calling subroutine *> \endverbatim *> *> \param[in] OPTS *> \verbatim -*> OPTS is character string +*> OPTS is CHARACTER string *> This is a concatenation of the string arguments to *> TTQRE. *> \endverbatim @@ -147,8 +151,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2017 -* *> \ingroup OTHERauxiliary * *> \par Further Details: @@ -184,8 +186,8 @@ *> This depends on ILO, IHI and NS, the *> number of simultaneous shifts returned *> by IPARMQ(ISPEC=15). The default for -*> (IHI-ILO+1).LE.500 is NS. The default -*> for (IHI-ILO+1).GT.500 is 3*NS/2. +*> (IHI-ILO+1) <= 500 is NS. The default +*> for (IHI-ILO+1) > 500 is 3*NS/2. *> *> IPARMQ(ISPEC=14) Nibble crossover point. Default: 14. *> @@ -217,15 +219,18 @@ *> IPARMQ(ISPEC=16) Select structured matrix multiply. *> (See ISPEC=16 above for details.) *> Default: 3. +*> +*> IPARMQ(ISPEC=17) Relative cost heuristic for blocksize selection. +*> Expressed as a percentage. +*> Default: 10. *> \endverbatim *> * ===================================================================== INTEGER FUNCTION IPARMQ( ISPEC, NAME, OPTS, N, ILO, IHI, LWORK ) * -* -- LAPACK auxiliary routine (version 3.7.1) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2017 * * .. Scalar Arguments .. INTEGER IHI, ILO, ISPEC, LWORK, N @@ -233,12 +238,12 @@ * * ================================================================ * .. Parameters .. - INTEGER INMIN, INWIN, INIBL, ISHFTS, IACC22 + INTEGER INMIN, INWIN, INIBL, ISHFTS, IACC22, ICOST PARAMETER ( INMIN = 12, INWIN = 13, INIBL = 14, - $ ISHFTS = 15, IACC22 = 16 ) - INTEGER NMIN, K22MIN, KACMIN, NIBBLE, KNWSWP + $ ISHFTS = 15, IACC22 = 16, ICOST = 17 ) + INTEGER NMIN, K22MIN, KACMIN, NIBBLE, KNWSWP, RCOST PARAMETER ( NMIN = 75, K22MIN = 14, KACMIN = 14, - $ NIBBLE = 14, KNWSWP = 500 ) + $ NIBBLE = 14, KNWSWP = 500, RCOST = 10 ) REAL TWO PARAMETER ( TWO = 2.0 ) * .. @@ -384,6 +389,12 @@ $ IPARMQ = 2 END IF * + ELSE IF( ISPEC.EQ.ICOST ) THEN +* +* === Relative cost of near-the-diagonal chase vs +* BLAS updates === +* + IPARMQ = RCOST ELSE * ===== invalid value of ispec ===== IPARMQ = -1 diff --git a/lib/linalg/lsame.f b/lib/linalg/lsame.f index d819478696..6aa4007065 100644 --- a/lib/linalg/lsame.f +++ b/lib/linalg/lsame.f @@ -46,17 +46,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup aux_blas * * ===================================================================== LOGICAL FUNCTION LSAME(CA,CB) * -* -- Reference BLAS level1 routine (version 3.1) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER CA,CB diff --git a/lib/linalg/xerbla.f b/lib/linalg/xerbla.f index 4a0350988c..6b141499ee 100644 --- a/lib/linalg/xerbla.f +++ b/lib/linalg/xerbla.f @@ -63,17 +63,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup OTHERauxiliary * * ===================================================================== SUBROUTINE XERBLA( SRNAME, INFO ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER*(*) SRNAME diff --git a/lib/linalg/zaxpy.f b/lib/linalg/zaxpy.f index b7b9ee69e4..35c0e4b892 100644 --- a/lib/linalg/zaxpy.f +++ b/lib/linalg/zaxpy.f @@ -72,8 +72,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level1 * *> \par Further Details: @@ -88,10 +86,9 @@ * ===================================================================== SUBROUTINE ZAXPY(N,ZA,ZX,INCX,ZY,INCY) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. COMPLEX*16 ZA @@ -136,4 +133,7 @@ END IF * RETURN +* +* End of ZAXPY +* END diff --git a/lib/linalg/zcopy.f b/lib/linalg/zcopy.f index 3777079730..1efcdb6b0f 100644 --- a/lib/linalg/zcopy.f +++ b/lib/linalg/zcopy.f @@ -65,8 +65,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level1 * *> \par Further Details: @@ -81,10 +79,9 @@ * ===================================================================== SUBROUTINE ZCOPY(N,ZX,INCX,ZY,INCY) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX,INCY,N @@ -122,4 +119,7 @@ END DO END IF RETURN +* +* End of ZCOPY +* END diff --git a/lib/linalg/zdotc.f b/lib/linalg/zdotc.f index e6cd11b21d..bcc29e2dad 100644 --- a/lib/linalg/zdotc.f +++ b/lib/linalg/zdotc.f @@ -39,7 +39,7 @@ *> *> \param[in] ZX *> \verbatim -*> ZX is REAL array, dimension ( 1 + ( N - 1 )*abs( INCX ) ) +*> ZX is COMPLEX*16 array, dimension ( 1 + ( N - 1 )*abs( INCX ) ) *> \endverbatim *> *> \param[in] INCX @@ -50,7 +50,7 @@ *> *> \param[in] ZY *> \verbatim -*> ZY is REAL array, dimension ( 1 + ( N - 1 )*abs( INCY ) ) +*> ZY is COMPLEX*16 array, dimension ( 1 + ( N - 1 )*abs( INCY ) ) *> \endverbatim *> *> \param[in] INCY @@ -67,8 +67,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level1 * *> \par Further Details: @@ -83,10 +81,9 @@ * ===================================================================== COMPLEX*16 FUNCTION ZDOTC(N,ZX,INCX,ZY,INCY) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX,INCY,N @@ -131,4 +128,7 @@ END IF ZDOTC = ZTEMP RETURN +* +* End of ZDOTC +* END diff --git a/lib/linalg/zdrot.f b/lib/linalg/zdrot.f new file mode 100644 index 0000000000..3145561d67 --- /dev/null +++ b/lib/linalg/zdrot.f @@ -0,0 +1,153 @@ +*> \brief \b ZDROT +* +* =========== DOCUMENTATION =========== +* +* Online html documentation available at +* http://www.netlib.org/lapack/explore-html/ +* +* Definition: +* =========== +* +* SUBROUTINE ZDROT( N, ZX, INCX, ZY, INCY, C, S ) +* +* .. Scalar Arguments .. +* INTEGER INCX, INCY, N +* DOUBLE PRECISION C, S +* .. +* .. Array Arguments .. +* COMPLEX*16 ZX( * ), ZY( * ) +* .. +* +* +*> \par Purpose: +* ============= +*> +*> \verbatim +*> +*> Applies a plane rotation, where the cos and sin (c and s) are real +*> and the vectors cx and cy are complex. +*> jack dongarra, linpack, 3/11/78. +*> \endverbatim +* +* Arguments: +* ========== +* +*> \param[in] N +*> \verbatim +*> N is INTEGER +*> On entry, N specifies the order of the vectors cx and cy. +*> N must be at least zero. +*> \endverbatim +*> +*> \param[in,out] ZX +*> \verbatim +*> ZX is COMPLEX*16 array, dimension at least +*> ( 1 + ( N - 1 )*abs( INCX ) ). +*> Before entry, the incremented array ZX must contain the n +*> element vector cx. On exit, ZX is overwritten by the updated +*> vector cx. +*> \endverbatim +*> +*> \param[in] INCX +*> \verbatim +*> INCX is INTEGER +*> On entry, INCX specifies the increment for the elements of +*> ZX. INCX must not be zero. +*> \endverbatim +*> +*> \param[in,out] ZY +*> \verbatim +*> ZY is COMPLEX*16 array, dimension at least +*> ( 1 + ( N - 1 )*abs( INCY ) ). +*> Before entry, the incremented array ZY must contain the n +*> element vector cy. On exit, ZY is overwritten by the updated +*> vector cy. +*> \endverbatim +*> +*> \param[in] INCY +*> \verbatim +*> INCY is INTEGER +*> On entry, INCY specifies the increment for the elements of +*> ZY. INCY must not be zero. +*> \endverbatim +*> +*> \param[in] C +*> \verbatim +*> C is DOUBLE PRECISION +*> On entry, C specifies the cosine, cos. +*> \endverbatim +*> +*> \param[in] S +*> \verbatim +*> S is DOUBLE PRECISION +*> On entry, S specifies the sine, sin. +*> \endverbatim +* +* Authors: +* ======== +* +*> \author Univ. of Tennessee +*> \author Univ. of California Berkeley +*> \author Univ. of Colorado Denver +*> \author NAG Ltd. +* +*> \ingroup complex16_blas_level1 +* +* ===================================================================== + SUBROUTINE ZDROT( N, ZX, INCX, ZY, INCY, C, S ) +* +* -- Reference BLAS level1 routine -- +* -- Reference BLAS is a software package provided by Univ. of Tennessee, -- +* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- +* +* .. Scalar Arguments .. + INTEGER INCX, INCY, N + DOUBLE PRECISION C, S +* .. +* .. Array Arguments .. + COMPLEX*16 ZX( * ), ZY( * ) +* .. +* +* ===================================================================== +* +* .. Local Scalars .. + INTEGER I, IX, IY + COMPLEX*16 CTEMP +* .. +* .. Executable Statements .. +* + IF( N.LE.0 ) + $ RETURN + IF( INCX.EQ.1 .AND. INCY.EQ.1 ) THEN +* +* code for both increments equal to 1 +* + DO I = 1, N + CTEMP = C*ZX( I ) + S*ZY( I ) + ZY( I ) = C*ZY( I ) - S*ZX( I ) + ZX( I ) = CTEMP + END DO + ELSE +* +* code for unequal increments or equal increments not equal +* to 1 +* + IX = 1 + IY = 1 + IF( INCX.LT.0 ) + $ IX = ( -N+1 )*INCX + 1 + IF( INCY.LT.0 ) + $ IY = ( -N+1 )*INCY + 1 + DO I = 1, N + CTEMP = C*ZX( IX ) + S*ZY( IY ) + ZY( IY ) = C*ZY( IY ) - S*ZX( IX ) + ZX( IX ) = CTEMP + IX = IX + INCX + IY = IY + INCY + END DO + END IF + RETURN +* +* End of ZDROT +* + END diff --git a/lib/linalg/zdscal.f b/lib/linalg/zdscal.f index 71d4da55be..b3546ba206 100644 --- a/lib/linalg/zdscal.f +++ b/lib/linalg/zdscal.f @@ -61,8 +61,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level1 * *> \par Further Details: @@ -78,10 +76,9 @@ * ===================================================================== SUBROUTINE ZDSCAL(N,DA,ZX,INCX) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION DA @@ -117,4 +114,7 @@ END DO END IF RETURN +* +* End of ZDSCAL +* END diff --git a/lib/linalg/zgemm.f b/lib/linalg/zgemm.f index c3ac7551d1..0b712f1b73 100644 --- a/lib/linalg/zgemm.f +++ b/lib/linalg/zgemm.f @@ -166,8 +166,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level3 * *> \par Further Details: @@ -187,10 +185,9 @@ * ===================================================================== SUBROUTINE ZGEMM(TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC) * -* -- Reference BLAS level3 routine (version 3.7.0) -- +* -- Reference BLAS level3 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. COMPLEX*16 ALPHA,BETA @@ -215,7 +212,7 @@ * .. * .. Local Scalars .. COMPLEX*16 TEMP - INTEGER I,INFO,J,L,NCOLA,NROWA,NROWB + INTEGER I,INFO,J,L,NROWA,NROWB LOGICAL CONJA,CONJB,NOTA,NOTB * .. * .. Parameters .. @@ -228,8 +225,7 @@ * Set NOTA and NOTB as true if A and B respectively are not * conjugated or transposed, set CONJA and CONJB as true if A and * B respectively are to be transposed but not conjugated and set -* NROWA, NCOLA and NROWB as the number of rows and columns of A -* and the number of rows of B respectively. +* NROWA and NROWB as the number of rows of A and B respectively. * NOTA = LSAME(TRANSA,'N') NOTB = LSAME(TRANSB,'N') @@ -237,10 +233,8 @@ CONJB = LSAME(TRANSB,'C') IF (NOTA) THEN NROWA = M - NCOLA = K ELSE NROWA = K - NCOLA = M END IF IF (NOTB) THEN NROWB = K @@ -478,6 +472,6 @@ * RETURN * -* End of ZGEMM . +* End of ZGEMM * END diff --git a/lib/linalg/zgemv.f b/lib/linalg/zgemv.f index 7088d383f4..2664454b94 100644 --- a/lib/linalg/zgemv.f +++ b/lib/linalg/zgemv.f @@ -136,8 +136,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level2 * *> \par Further Details: @@ -158,10 +156,9 @@ * ===================================================================== SUBROUTINE ZGEMV(TRANS,M,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY) * -* -- Reference BLAS level2 routine (version 3.7.0) -- +* -- Reference BLAS level2 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. COMPLEX*16 ALPHA,BETA @@ -345,6 +342,6 @@ * RETURN * -* End of ZGEMV . +* End of ZGEMV * END diff --git a/lib/linalg/zgerc.f b/lib/linalg/zgerc.f index 058dccfc1c..2eb4349367 100644 --- a/lib/linalg/zgerc.f +++ b/lib/linalg/zgerc.f @@ -109,8 +109,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level2 * *> \par Further Details: @@ -130,10 +128,9 @@ * ===================================================================== SUBROUTINE ZGERC(M,N,ALPHA,X,INCX,Y,INCY,A,LDA) * -* -- Reference BLAS level2 routine (version 3.7.0) -- +* -- Reference BLAS level2 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. COMPLEX*16 ALPHA @@ -222,6 +219,6 @@ * RETURN * -* End of ZGERC . +* End of ZGERC * END diff --git a/lib/linalg/zheev.f b/lib/linalg/zheev.f index 3e87778740..59af34a742 100644 --- a/lib/linalg/zheev.f +++ b/lib/linalg/zheev.f @@ -132,18 +132,15 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16HEeigen * * ===================================================================== SUBROUTINE ZHEEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, RWORK, $ INFO ) * -* -- LAPACK driver routine (version 3.7.0) -- +* -- LAPACK driver routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER JOBZ, UPLO @@ -224,7 +221,7 @@ END IF * IF( N.EQ.1 ) THEN - W( 1 ) = A( 1, 1 ) + W( 1 ) = DBLE( A( 1, 1 ) ) WORK( 1 ) = 1 IF( WANTZ ) $ A( 1, 1 ) = CONE diff --git a/lib/linalg/zheevd.f b/lib/linalg/zheevd.f new file mode 100644 index 0000000000..a6484eb032 --- /dev/null +++ b/lib/linalg/zheevd.f @@ -0,0 +1,395 @@ +*> \brief ZHEEVD computes the eigenvalues and, optionally, the left and/or right eigenvectors for HE matrices +* +* =========== DOCUMENTATION =========== +* +* Online html documentation available at +* http://www.netlib.org/lapack/explore-html/ +* +*> \htmlonly +*> Download ZHEEVD + dependencies +*> +*> [TGZ] +*> +*> [ZIP] +*> +*> [TXT] +*> \endhtmlonly +* +* Definition: +* =========== +* +* SUBROUTINE ZHEEVD( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, RWORK, +* LRWORK, IWORK, LIWORK, INFO ) +* +* .. Scalar Arguments .. +* CHARACTER JOBZ, UPLO +* INTEGER INFO, LDA, LIWORK, LRWORK, LWORK, N +* .. +* .. Array Arguments .. +* INTEGER IWORK( * ) +* DOUBLE PRECISION RWORK( * ), W( * ) +* COMPLEX*16 A( LDA, * ), WORK( * ) +* .. +* +* +*> \par Purpose: +* ============= +*> +*> \verbatim +*> +*> ZHEEVD computes all eigenvalues and, optionally, eigenvectors of a +*> complex Hermitian matrix A. If eigenvectors are desired, it uses a +*> divide and conquer algorithm. +*> +*> The divide and conquer algorithm makes very mild assumptions about +*> floating point arithmetic. It will work on machines with a guard +*> digit in add/subtract, or on those binary machines without guard +*> digits which subtract like the Cray X-MP, Cray Y-MP, Cray C-90, or +*> Cray-2. It could conceivably fail on hexadecimal or decimal machines +*> without guard digits, but we know of none. +*> \endverbatim +* +* Arguments: +* ========== +* +*> \param[in] JOBZ +*> \verbatim +*> JOBZ is CHARACTER*1 +*> = 'N': Compute eigenvalues only; +*> = 'V': Compute eigenvalues and eigenvectors. +*> \endverbatim +*> +*> \param[in] UPLO +*> \verbatim +*> UPLO is CHARACTER*1 +*> = 'U': Upper triangle of A is stored; +*> = 'L': Lower triangle of A is stored. +*> \endverbatim +*> +*> \param[in] N +*> \verbatim +*> N is INTEGER +*> The order of the matrix A. N >= 0. +*> \endverbatim +*> +*> \param[in,out] A +*> \verbatim +*> A is COMPLEX*16 array, dimension (LDA, N) +*> On entry, the Hermitian matrix A. If UPLO = 'U', the +*> leading N-by-N upper triangular part of A contains the +*> upper triangular part of the matrix A. If UPLO = 'L', +*> the leading N-by-N lower triangular part of A contains +*> the lower triangular part of the matrix A. +*> On exit, if JOBZ = 'V', then if INFO = 0, A contains the +*> orthonormal eigenvectors of the matrix A. +*> If JOBZ = 'N', then on exit the lower triangle (if UPLO='L') +*> or the upper triangle (if UPLO='U') of A, including the +*> diagonal, is destroyed. +*> \endverbatim +*> +*> \param[in] LDA +*> \verbatim +*> LDA is INTEGER +*> The leading dimension of the array A. LDA >= max(1,N). +*> \endverbatim +*> +*> \param[out] W +*> \verbatim +*> W is DOUBLE PRECISION array, dimension (N) +*> If INFO = 0, the eigenvalues in ascending order. +*> \endverbatim +*> +*> \param[out] WORK +*> \verbatim +*> WORK is COMPLEX*16 array, dimension (MAX(1,LWORK)) +*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK. +*> \endverbatim +*> +*> \param[in] LWORK +*> \verbatim +*> LWORK is INTEGER +*> The length of the array WORK. +*> If N <= 1, LWORK must be at least 1. +*> If JOBZ = 'N' and N > 1, LWORK must be at least N + 1. +*> If JOBZ = 'V' and N > 1, LWORK must be at least 2*N + N**2. +*> +*> If LWORK = -1, then a workspace query is assumed; the routine +*> only calculates the optimal sizes of the WORK, RWORK and +*> IWORK arrays, returns these values as the first entries of +*> the WORK, RWORK and IWORK arrays, and no error message +*> related to LWORK or LRWORK or LIWORK is issued by XERBLA. +*> \endverbatim +*> +*> \param[out] RWORK +*> \verbatim +*> RWORK is DOUBLE PRECISION array, +*> dimension (LRWORK) +*> On exit, if INFO = 0, RWORK(1) returns the optimal LRWORK. +*> \endverbatim +*> +*> \param[in] LRWORK +*> \verbatim +*> LRWORK is INTEGER +*> The dimension of the array RWORK. +*> If N <= 1, LRWORK must be at least 1. +*> If JOBZ = 'N' and N > 1, LRWORK must be at least N. +*> If JOBZ = 'V' and N > 1, LRWORK must be at least +*> 1 + 5*N + 2*N**2. +*> +*> If LRWORK = -1, then a workspace query is assumed; the +*> routine only calculates the optimal sizes of the WORK, RWORK +*> and IWORK arrays, returns these values as the first entries +*> of the WORK, RWORK and IWORK arrays, and no error message +*> related to LWORK or LRWORK or LIWORK is issued by XERBLA. +*> \endverbatim +*> +*> \param[out] IWORK +*> \verbatim +*> IWORK is INTEGER array, dimension (MAX(1,LIWORK)) +*> On exit, if INFO = 0, IWORK(1) returns the optimal LIWORK. +*> \endverbatim +*> +*> \param[in] LIWORK +*> \verbatim +*> LIWORK is INTEGER +*> The dimension of the array IWORK. +*> If N <= 1, LIWORK must be at least 1. +*> If JOBZ = 'N' and N > 1, LIWORK must be at least 1. +*> If JOBZ = 'V' and N > 1, LIWORK must be at least 3 + 5*N. +*> +*> If LIWORK = -1, then a workspace query is assumed; the +*> routine only calculates the optimal sizes of the WORK, RWORK +*> and IWORK arrays, returns these values as the first entries +*> of the WORK, RWORK and IWORK arrays, and no error message +*> related to LWORK or LRWORK or LIWORK is issued by XERBLA. +*> \endverbatim +*> +*> \param[out] INFO +*> \verbatim +*> INFO is INTEGER +*> = 0: successful exit +*> < 0: if INFO = -i, the i-th argument had an illegal value +*> > 0: if INFO = i and JOBZ = 'N', then the algorithm failed +*> to converge; i off-diagonal elements of an intermediate +*> tridiagonal form did not converge to zero; +*> if INFO = i and JOBZ = 'V', then the algorithm failed +*> to compute an eigenvalue while working on the submatrix +*> lying in rows and columns INFO/(N+1) through +*> mod(INFO,N+1). +*> \endverbatim +* +* Authors: +* ======== +* +*> \author Univ. of Tennessee +*> \author Univ. of California Berkeley +*> \author Univ. of Colorado Denver +*> \author NAG Ltd. +* +*> \ingroup complex16HEeigen +* +*> \par Further Details: +* ===================== +*> +*> Modified description of INFO. Sven, 16 Feb 05. +* +*> \par Contributors: +* ================== +*> +*> Jeff Rutter, Computer Science Division, University of California +*> at Berkeley, USA +*> +* ===================================================================== + SUBROUTINE ZHEEVD( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, RWORK, + $ LRWORK, IWORK, LIWORK, INFO ) +* +* -- LAPACK driver routine -- +* -- LAPACK is a software package provided by Univ. of Tennessee, -- +* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- +* +* .. Scalar Arguments .. + CHARACTER JOBZ, UPLO + INTEGER INFO, LDA, LIWORK, LRWORK, LWORK, N +* .. +* .. Array Arguments .. + INTEGER IWORK( * ) + DOUBLE PRECISION RWORK( * ), W( * ) + COMPLEX*16 A( LDA, * ), WORK( * ) +* .. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, ONE + PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0 ) + COMPLEX*16 CONE + PARAMETER ( CONE = ( 1.0D0, 0.0D0 ) ) +* .. +* .. Local Scalars .. + LOGICAL LOWER, LQUERY, WANTZ + INTEGER IINFO, IMAX, INDE, INDRWK, INDTAU, INDWK2, + $ INDWRK, ISCALE, LIOPT, LIWMIN, LLRWK, LLWORK, + $ LLWRK2, LOPT, LROPT, LRWMIN, LWMIN + DOUBLE PRECISION ANRM, BIGNUM, EPS, RMAX, RMIN, SAFMIN, SIGMA, + $ SMLNUM +* .. +* .. External Functions .. + LOGICAL LSAME + INTEGER ILAENV + DOUBLE PRECISION DLAMCH, ZLANHE + EXTERNAL LSAME, ILAENV, DLAMCH, ZLANHE +* .. +* .. External Subroutines .. + EXTERNAL DSCAL, DSTERF, XERBLA, ZHETRD, ZLACPY, ZLASCL, + $ ZSTEDC, ZUNMTR +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, SQRT +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + WANTZ = LSAME( JOBZ, 'V' ) + LOWER = LSAME( UPLO, 'L' ) + LQUERY = ( LWORK.EQ.-1 .OR. LRWORK.EQ.-1 .OR. LIWORK.EQ.-1 ) +* + INFO = 0 + IF( .NOT.( WANTZ .OR. LSAME( JOBZ, 'N' ) ) ) THEN + INFO = -1 + ELSE IF( .NOT.( LOWER .OR. LSAME( UPLO, 'U' ) ) ) THEN + INFO = -2 + ELSE IF( N.LT.0 ) THEN + INFO = -3 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -5 + END IF +* + IF( INFO.EQ.0 ) THEN + IF( N.LE.1 ) THEN + LWMIN = 1 + LRWMIN = 1 + LIWMIN = 1 + LOPT = LWMIN + LROPT = LRWMIN + LIOPT = LIWMIN + ELSE + IF( WANTZ ) THEN + LWMIN = 2*N + N*N + LRWMIN = 1 + 5*N + 2*N**2 + LIWMIN = 3 + 5*N + ELSE + LWMIN = N + 1 + LRWMIN = N + LIWMIN = 1 + END IF + LOPT = MAX( LWMIN, N + + $ ILAENV( 1, 'ZHETRD', UPLO, N, -1, -1, -1 ) ) + LROPT = LRWMIN + LIOPT = LIWMIN + END IF + WORK( 1 ) = LOPT + RWORK( 1 ) = LROPT + IWORK( 1 ) = LIOPT +* + IF( LWORK.LT.LWMIN .AND. .NOT.LQUERY ) THEN + INFO = -8 + ELSE IF( LRWORK.LT.LRWMIN .AND. .NOT.LQUERY ) THEN + INFO = -10 + ELSE IF( LIWORK.LT.LIWMIN .AND. .NOT.LQUERY ) THEN + INFO = -12 + END IF + END IF +* + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'ZHEEVD', -INFO ) + RETURN + ELSE IF( LQUERY ) THEN + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 ) + $ RETURN +* + IF( N.EQ.1 ) THEN + W( 1 ) = DBLE( A( 1, 1 ) ) + IF( WANTZ ) + $ A( 1, 1 ) = CONE + RETURN + END IF +* +* Get machine constants. +* + SAFMIN = DLAMCH( 'Safe minimum' ) + EPS = DLAMCH( 'Precision' ) + SMLNUM = SAFMIN / EPS + BIGNUM = ONE / SMLNUM + RMIN = SQRT( SMLNUM ) + RMAX = SQRT( BIGNUM ) +* +* Scale matrix to allowable range, if necessary. +* + ANRM = ZLANHE( 'M', UPLO, N, A, LDA, RWORK ) + ISCALE = 0 + IF( ANRM.GT.ZERO .AND. ANRM.LT.RMIN ) THEN + ISCALE = 1 + SIGMA = RMIN / ANRM + ELSE IF( ANRM.GT.RMAX ) THEN + ISCALE = 1 + SIGMA = RMAX / ANRM + END IF + IF( ISCALE.EQ.1 ) + $ CALL ZLASCL( UPLO, 0, 0, ONE, SIGMA, N, N, A, LDA, INFO ) +* +* Call ZHETRD to reduce Hermitian matrix to tridiagonal form. +* + INDE = 1 + INDTAU = 1 + INDWRK = INDTAU + N + INDRWK = INDE + N + INDWK2 = INDWRK + N*N + LLWORK = LWORK - INDWRK + 1 + LLWRK2 = LWORK - INDWK2 + 1 + LLRWK = LRWORK - INDRWK + 1 + CALL ZHETRD( UPLO, N, A, LDA, W, RWORK( INDE ), WORK( INDTAU ), + $ WORK( INDWRK ), LLWORK, IINFO ) +* +* For eigenvalues only, call DSTERF. For eigenvectors, first call +* ZSTEDC to generate the eigenvector matrix, WORK(INDWRK), of the +* tridiagonal matrix, then call ZUNMTR to multiply it to the +* Householder transformations represented as Householder vectors in +* A. +* + IF( .NOT.WANTZ ) THEN + CALL DSTERF( N, W, RWORK( INDE ), INFO ) + ELSE + CALL ZSTEDC( 'I', N, W, RWORK( INDE ), WORK( INDWRK ), N, + $ WORK( INDWK2 ), LLWRK2, RWORK( INDRWK ), LLRWK, + $ IWORK, LIWORK, INFO ) + CALL ZUNMTR( 'L', UPLO, 'N', N, N, A, LDA, WORK( INDTAU ), + $ WORK( INDWRK ), N, WORK( INDWK2 ), LLWRK2, IINFO ) + CALL ZLACPY( 'A', N, N, WORK( INDWRK ), N, A, LDA ) + END IF +* +* If matrix was scaled, then rescale eigenvalues appropriately. +* + IF( ISCALE.EQ.1 ) THEN + IF( INFO.EQ.0 ) THEN + IMAX = N + ELSE + IMAX = INFO - 1 + END IF + CALL DSCAL( IMAX, ONE / SIGMA, W, 1 ) + END IF +* + WORK( 1 ) = LOPT + RWORK( 1 ) = LROPT + IWORK( 1 ) = LIOPT +* + RETURN +* +* End of ZHEEVD +* + END diff --git a/lib/linalg/zhemv.f b/lib/linalg/zhemv.f index 3ea0753f40..dad68bf25b 100644 --- a/lib/linalg/zhemv.f +++ b/lib/linalg/zhemv.f @@ -132,8 +132,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level2 * *> \par Further Details: @@ -154,10 +152,9 @@ * ===================================================================== SUBROUTINE ZHEMV(UPLO,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY) * -* -- Reference BLAS level2 routine (version 3.7.0) -- +* -- Reference BLAS level2 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. COMPLEX*16 ALPHA,BETA @@ -332,6 +329,6 @@ * RETURN * -* End of ZHEMV . +* End of ZHEMV * END diff --git a/lib/linalg/zher2.f b/lib/linalg/zher2.f index e3a383189d..d1f2b57ec4 100644 --- a/lib/linalg/zher2.f +++ b/lib/linalg/zher2.f @@ -129,8 +129,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level2 * *> \par Further Details: @@ -150,10 +148,9 @@ * ===================================================================== SUBROUTINE ZHER2(UPLO,N,ALPHA,X,INCX,Y,INCY,A,LDA) * -* -- Reference BLAS level2 routine (version 3.7.0) -- +* -- Reference BLAS level2 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. COMPLEX*16 ALPHA @@ -312,6 +309,6 @@ * RETURN * -* End of ZHER2 . +* End of ZHER2 * END diff --git a/lib/linalg/zher2k.f b/lib/linalg/zher2k.f index 474c65e575..5c75083cd5 100644 --- a/lib/linalg/zher2k.f +++ b/lib/linalg/zher2k.f @@ -174,8 +174,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level3 * *> \par Further Details: @@ -198,10 +196,9 @@ * ===================================================================== SUBROUTINE ZHER2K(UPLO,TRANS,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC) * -* -- Reference BLAS level3 routine (version 3.7.0) -- +* -- Reference BLAS level3 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. COMPLEX*16 ALPHA @@ -438,6 +435,6 @@ * RETURN * -* End of ZHER2K. +* End of ZHER2K * END diff --git a/lib/linalg/zhetd2.f b/lib/linalg/zhetd2.f index 6c5b8aae3d..a6d900b7c7 100644 --- a/lib/linalg/zhetd2.f +++ b/lib/linalg/zhetd2.f @@ -122,8 +122,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16HEcomputational * *> \par Further Details: @@ -175,10 +173,9 @@ * ===================================================================== SUBROUTINE ZHETD2( UPLO, N, A, LDA, D, E, TAU, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO @@ -248,7 +245,7 @@ * ALPHA = A( I, I+1 ) CALL ZLARFG( I, ALPHA, A( 1, I+1 ), 1, TAUI ) - E( I ) = ALPHA + E( I ) = DBLE( ALPHA ) * IF( TAUI.NE.ZERO ) THEN * @@ -276,10 +273,10 @@ A( I, I ) = DBLE( A( I, I ) ) END IF A( I, I+1 ) = E( I ) - D( I+1 ) = A( I+1, I+1 ) + D( I+1 ) = DBLE( A( I+1, I+1 ) ) TAU( I ) = TAUI 10 CONTINUE - D( 1 ) = A( 1, 1 ) + D( 1 ) = DBLE( A( 1, 1 ) ) ELSE * * Reduce the lower triangle of A @@ -292,7 +289,7 @@ * ALPHA = A( I+1, I ) CALL ZLARFG( N-I, ALPHA, A( MIN( I+2, N ), I ), 1, TAUI ) - E( I ) = ALPHA + E( I ) = DBLE( ALPHA ) * IF( TAUI.NE.ZERO ) THEN * @@ -321,10 +318,10 @@ A( I+1, I+1 ) = DBLE( A( I+1, I+1 ) ) END IF A( I+1, I ) = E( I ) - D( I ) = A( I, I ) + D( I ) = DBLE( A( I, I ) ) TAU( I ) = TAUI 20 CONTINUE - D( N ) = A( N, N ) + D( N ) = DBLE( A( N, N ) ) END IF * RETURN diff --git a/lib/linalg/zhetrd.f b/lib/linalg/zhetrd.f index 51c9fc2ec9..5b7d6546cc 100644 --- a/lib/linalg/zhetrd.f +++ b/lib/linalg/zhetrd.f @@ -139,8 +139,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16HEcomputational * *> \par Further Details: @@ -192,10 +190,9 @@ * ===================================================================== SUBROUTINE ZHETRD( UPLO, N, A, LDA, D, E, TAU, WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO @@ -328,7 +325,7 @@ * DO 10 J = I, I + NB - 1 A( J-1, J ) = E( J-1 ) - D( J ) = A( J, J ) + D( J ) = DBLE( A( J, J ) ) 10 CONTINUE 20 CONTINUE * @@ -360,7 +357,7 @@ * DO 30 J = I, I + NB - 1 A( J+1, J ) = E( J ) - D( J ) = A( J, J ) + D( J ) = DBLE( A( J, J ) ) 30 CONTINUE 40 CONTINUE * diff --git a/lib/linalg/zhpr.f b/lib/linalg/zhpr.f index af82dfbd8c..2ba5774a21 100644 --- a/lib/linalg/zhpr.f +++ b/lib/linalg/zhpr.f @@ -109,8 +109,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level2 * *> \par Further Details: @@ -130,10 +128,9 @@ * ===================================================================== SUBROUTINE ZHPR(UPLO,N,ALPHA,X,INCX,AP) * -* -- Reference BLAS level2 routine (version 3.7.0) -- +* -- Reference BLAS level2 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION ALPHA @@ -274,6 +271,6 @@ * RETURN * -* End of ZHPR . +* End of ZHPR * END diff --git a/lib/linalg/zlacgv.f b/lib/linalg/zlacgv.f index 1e3ca6e73f..dc935e08f4 100644 --- a/lib/linalg/zlacgv.f +++ b/lib/linalg/zlacgv.f @@ -67,17 +67,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERauxiliary * * ===================================================================== SUBROUTINE ZLACGV( N, X, INCX ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX, N diff --git a/lib/linalg/zlacpy.f b/lib/linalg/zlacpy.f new file mode 100644 index 0000000000..06017509e0 --- /dev/null +++ b/lib/linalg/zlacpy.f @@ -0,0 +1,156 @@ +*> \brief \b ZLACPY copies all or part of one two-dimensional array to another. +* +* =========== DOCUMENTATION =========== +* +* Online html documentation available at +* http://www.netlib.org/lapack/explore-html/ +* +*> \htmlonly +*> Download ZLACPY + dependencies +*> +*> [TGZ] +*> +*> [ZIP] +*> +*> [TXT] +*> \endhtmlonly +* +* Definition: +* =========== +* +* SUBROUTINE ZLACPY( UPLO, M, N, A, LDA, B, LDB ) +* +* .. Scalar Arguments .. +* CHARACTER UPLO +* INTEGER LDA, LDB, M, N +* .. +* .. Array Arguments .. +* COMPLEX*16 A( LDA, * ), B( LDB, * ) +* .. +* +* +*> \par Purpose: +* ============= +*> +*> \verbatim +*> +*> ZLACPY copies all or part of a two-dimensional matrix A to another +*> matrix B. +*> \endverbatim +* +* Arguments: +* ========== +* +*> \param[in] UPLO +*> \verbatim +*> UPLO is CHARACTER*1 +*> Specifies the part of the matrix A to be copied to B. +*> = 'U': Upper triangular part +*> = 'L': Lower triangular part +*> Otherwise: All of the matrix A +*> \endverbatim +*> +*> \param[in] M +*> \verbatim +*> M is INTEGER +*> The number of rows of the matrix A. M >= 0. +*> \endverbatim +*> +*> \param[in] N +*> \verbatim +*> N is INTEGER +*> The number of columns of the matrix A. N >= 0. +*> \endverbatim +*> +*> \param[in] A +*> \verbatim +*> A is COMPLEX*16 array, dimension (LDA,N) +*> The m by n matrix A. If UPLO = 'U', only the upper trapezium +*> is accessed; if UPLO = 'L', only the lower trapezium is +*> accessed. +*> \endverbatim +*> +*> \param[in] LDA +*> \verbatim +*> LDA is INTEGER +*> The leading dimension of the array A. LDA >= max(1,M). +*> \endverbatim +*> +*> \param[out] B +*> \verbatim +*> B is COMPLEX*16 array, dimension (LDB,N) +*> On exit, B = A in the locations specified by UPLO. +*> \endverbatim +*> +*> \param[in] LDB +*> \verbatim +*> LDB is INTEGER +*> The leading dimension of the array B. LDB >= max(1,M). +*> \endverbatim +* +* Authors: +* ======== +* +*> \author Univ. of Tennessee +*> \author Univ. of California Berkeley +*> \author Univ. of Colorado Denver +*> \author NAG Ltd. +* +*> \ingroup complex16OTHERauxiliary +* +* ===================================================================== + SUBROUTINE ZLACPY( UPLO, M, N, A, LDA, B, LDB ) +* +* -- LAPACK auxiliary routine -- +* -- LAPACK is a software package provided by Univ. of Tennessee, -- +* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- +* +* .. Scalar Arguments .. + CHARACTER UPLO + INTEGER LDA, LDB, M, N +* .. +* .. Array Arguments .. + COMPLEX*16 A( LDA, * ), B( LDB, * ) +* .. +* +* ===================================================================== +* +* .. Local Scalars .. + INTEGER I, J +* .. +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. +* .. Intrinsic Functions .. + INTRINSIC MIN +* .. +* .. Executable Statements .. +* + IF( LSAME( UPLO, 'U' ) ) THEN + DO 20 J = 1, N + DO 10 I = 1, MIN( J, M ) + B( I, J ) = A( I, J ) + 10 CONTINUE + 20 CONTINUE +* + ELSE IF( LSAME( UPLO, 'L' ) ) THEN + DO 40 J = 1, N + DO 30 I = J, M + B( I, J ) = A( I, J ) + 30 CONTINUE + 40 CONTINUE +* + ELSE + DO 60 J = 1, N + DO 50 I = 1, M + B( I, J ) = A( I, J ) + 50 CONTINUE + 60 CONTINUE + END IF +* + RETURN +* +* End of ZLACPY +* + END diff --git a/lib/linalg/zlacrm.f b/lib/linalg/zlacrm.f new file mode 100644 index 0000000000..ce8b9b02c5 --- /dev/null +++ b/lib/linalg/zlacrm.f @@ -0,0 +1,182 @@ +*> \brief \b ZLACRM multiplies a complex matrix by a square real matrix. +* +* =========== DOCUMENTATION =========== +* +* Online html documentation available at +* http://www.netlib.org/lapack/explore-html/ +* +*> \htmlonly +*> Download ZLACRM + dependencies +*> +*> [TGZ] +*> +*> [ZIP] +*> +*> [TXT] +*> \endhtmlonly +* +* Definition: +* =========== +* +* SUBROUTINE ZLACRM( M, N, A, LDA, B, LDB, C, LDC, RWORK ) +* +* .. Scalar Arguments .. +* INTEGER LDA, LDB, LDC, M, N +* .. +* .. Array Arguments .. +* DOUBLE PRECISION B( LDB, * ), RWORK( * ) +* COMPLEX*16 A( LDA, * ), C( LDC, * ) +* .. +* +* +*> \par Purpose: +* ============= +*> +*> \verbatim +*> +*> ZLACRM performs a very simple matrix-matrix multiplication: +*> C := A * B, +*> where A is M by N and complex; B is N by N and real; +*> C is M by N and complex. +*> \endverbatim +* +* Arguments: +* ========== +* +*> \param[in] M +*> \verbatim +*> M is INTEGER +*> The number of rows of the matrix A and of the matrix C. +*> M >= 0. +*> \endverbatim +*> +*> \param[in] N +*> \verbatim +*> N is INTEGER +*> The number of columns and rows of the matrix B and +*> the number of columns of the matrix C. +*> N >= 0. +*> \endverbatim +*> +*> \param[in] A +*> \verbatim +*> A is COMPLEX*16 array, dimension (LDA, N) +*> On entry, A contains the M by N matrix A. +*> \endverbatim +*> +*> \param[in] LDA +*> \verbatim +*> LDA is INTEGER +*> The leading dimension of the array A. LDA >=max(1,M). +*> \endverbatim +*> +*> \param[in] B +*> \verbatim +*> B is DOUBLE PRECISION array, dimension (LDB, N) +*> On entry, B contains the N by N matrix B. +*> \endverbatim +*> +*> \param[in] LDB +*> \verbatim +*> LDB is INTEGER +*> The leading dimension of the array B. LDB >=max(1,N). +*> \endverbatim +*> +*> \param[out] C +*> \verbatim +*> C is COMPLEX*16 array, dimension (LDC, N) +*> On exit, C contains the M by N matrix C. +*> \endverbatim +*> +*> \param[in] LDC +*> \verbatim +*> LDC is INTEGER +*> The leading dimension of the array C. LDC >=max(1,N). +*> \endverbatim +*> +*> \param[out] RWORK +*> \verbatim +*> RWORK is DOUBLE PRECISION array, dimension (2*M*N) +*> \endverbatim +* +* Authors: +* ======== +* +*> \author Univ. of Tennessee +*> \author Univ. of California Berkeley +*> \author Univ. of Colorado Denver +*> \author NAG Ltd. +* +*> \ingroup complex16OTHERauxiliary +* +* ===================================================================== + SUBROUTINE ZLACRM( M, N, A, LDA, B, LDB, C, LDC, RWORK ) +* +* -- LAPACK auxiliary routine -- +* -- LAPACK is a software package provided by Univ. of Tennessee, -- +* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- +* +* .. Scalar Arguments .. + INTEGER LDA, LDB, LDC, M, N +* .. +* .. Array Arguments .. + DOUBLE PRECISION B( LDB, * ), RWORK( * ) + COMPLEX*16 A( LDA, * ), C( LDC, * ) +* .. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D0, ZERO = 0.0D0 ) +* .. +* .. Local Scalars .. + INTEGER I, J, L +* .. +* .. Intrinsic Functions .. + INTRINSIC DBLE, DCMPLX, DIMAG +* .. +* .. External Subroutines .. + EXTERNAL DGEMM +* .. +* .. Executable Statements .. +* +* Quick return if possible. +* + IF( ( M.EQ.0 ) .OR. ( N.EQ.0 ) ) + $ RETURN +* + DO 20 J = 1, N + DO 10 I = 1, M + RWORK( ( J-1 )*M+I ) = DBLE( A( I, J ) ) + 10 CONTINUE + 20 CONTINUE +* + L = M*N + 1 + CALL DGEMM( 'N', 'N', M, N, N, ONE, RWORK, M, B, LDB, ZERO, + $ RWORK( L ), M ) + DO 40 J = 1, N + DO 30 I = 1, M + C( I, J ) = RWORK( L+( J-1 )*M+I-1 ) + 30 CONTINUE + 40 CONTINUE +* + DO 60 J = 1, N + DO 50 I = 1, M + RWORK( ( J-1 )*M+I ) = DIMAG( A( I, J ) ) + 50 CONTINUE + 60 CONTINUE + CALL DGEMM( 'N', 'N', M, N, N, ONE, RWORK, M, B, LDB, ZERO, + $ RWORK( L ), M ) + DO 80 J = 1, N + DO 70 I = 1, M + C( I, J ) = DCMPLX( DBLE( C( I, J ) ), + $ RWORK( L+( J-1 )*M+I-1 ) ) + 70 CONTINUE + 80 CONTINUE +* + RETURN +* +* End of ZLACRM +* + END diff --git a/lib/linalg/zladiv.f b/lib/linalg/zladiv.f index 0bf6ea87d5..ae111d73d6 100644 --- a/lib/linalg/zladiv.f +++ b/lib/linalg/zladiv.f @@ -57,17 +57,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERauxiliary * * ===================================================================== COMPLEX*16 FUNCTION ZLADIV( X, Y ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. COMPLEX*16 X, Y diff --git a/lib/linalg/zlaed0.f b/lib/linalg/zlaed0.f new file mode 100644 index 0000000000..c4deac037a --- /dev/null +++ b/lib/linalg/zlaed0.f @@ -0,0 +1,368 @@ +*> \brief \b ZLAED0 used by ZSTEDC. Computes all eigenvalues and corresponding eigenvectors of an unreduced symmetric tridiagonal matrix using the divide and conquer method. +* +* =========== DOCUMENTATION =========== +* +* Online html documentation available at +* http://www.netlib.org/lapack/explore-html/ +* +*> \htmlonly +*> Download ZLAED0 + dependencies +*> +*> [TGZ] +*> +*> [ZIP] +*> +*> [TXT] +*> \endhtmlonly +* +* Definition: +* =========== +* +* SUBROUTINE ZLAED0( QSIZ, N, D, E, Q, LDQ, QSTORE, LDQS, RWORK, +* IWORK, INFO ) +* +* .. Scalar Arguments .. +* INTEGER INFO, LDQ, LDQS, N, QSIZ +* .. +* .. Array Arguments .. +* INTEGER IWORK( * ) +* DOUBLE PRECISION D( * ), E( * ), RWORK( * ) +* COMPLEX*16 Q( LDQ, * ), QSTORE( LDQS, * ) +* .. +* +* +*> \par Purpose: +* ============= +*> +*> \verbatim +*> +*> Using the divide and conquer method, ZLAED0 computes all eigenvalues +*> of a symmetric tridiagonal matrix which is one diagonal block of +*> those from reducing a dense or band Hermitian matrix and +*> corresponding eigenvectors of the dense or band matrix. +*> \endverbatim +* +* Arguments: +* ========== +* +*> \param[in] QSIZ +*> \verbatim +*> QSIZ is INTEGER +*> The dimension of the unitary matrix used to reduce +*> the full matrix to tridiagonal form. QSIZ >= N if ICOMPQ = 1. +*> \endverbatim +*> +*> \param[in] N +*> \verbatim +*> N is INTEGER +*> The dimension of the symmetric tridiagonal matrix. N >= 0. +*> \endverbatim +*> +*> \param[in,out] D +*> \verbatim +*> D is DOUBLE PRECISION array, dimension (N) +*> On entry, the diagonal elements of the tridiagonal matrix. +*> On exit, the eigenvalues in ascending order. +*> \endverbatim +*> +*> \param[in,out] E +*> \verbatim +*> E is DOUBLE PRECISION array, dimension (N-1) +*> On entry, the off-diagonal elements of the tridiagonal matrix. +*> On exit, E has been destroyed. +*> \endverbatim +*> +*> \param[in,out] Q +*> \verbatim +*> Q is COMPLEX*16 array, dimension (LDQ,N) +*> On entry, Q must contain an QSIZ x N matrix whose columns +*> unitarily orthonormal. It is a part of the unitary matrix +*> that reduces the full dense Hermitian matrix to a +*> (reducible) symmetric tridiagonal matrix. +*> \endverbatim +*> +*> \param[in] LDQ +*> \verbatim +*> LDQ is INTEGER +*> The leading dimension of the array Q. LDQ >= max(1,N). +*> \endverbatim +*> +*> \param[out] IWORK +*> \verbatim +*> IWORK is INTEGER array, +*> the dimension of IWORK must be at least +*> 6 + 6*N + 5*N*lg N +*> ( lg( N ) = smallest integer k +*> such that 2^k >= N ) +*> \endverbatim +*> +*> \param[out] RWORK +*> \verbatim +*> RWORK is DOUBLE PRECISION array, +*> dimension (1 + 3*N + 2*N*lg N + 3*N**2) +*> ( lg( N ) = smallest integer k +*> such that 2^k >= N ) +*> \endverbatim +*> +*> \param[out] QSTORE +*> \verbatim +*> QSTORE is COMPLEX*16 array, dimension (LDQS, N) +*> Used to store parts of +*> the eigenvector matrix when the updating matrix multiplies +*> take place. +*> \endverbatim +*> +*> \param[in] LDQS +*> \verbatim +*> LDQS is INTEGER +*> The leading dimension of the array QSTORE. +*> LDQS >= max(1,N). +*> \endverbatim +*> +*> \param[out] INFO +*> \verbatim +*> INFO is INTEGER +*> = 0: successful exit. +*> < 0: if INFO = -i, the i-th argument had an illegal value. +*> > 0: The algorithm failed to compute an eigenvalue while +*> working on the submatrix lying in rows and columns +*> INFO/(N+1) through mod(INFO,N+1). +*> \endverbatim +* +* Authors: +* ======== +* +*> \author Univ. of Tennessee +*> \author Univ. of California Berkeley +*> \author Univ. of Colorado Denver +*> \author NAG Ltd. +* +*> \ingroup complex16OTHERcomputational +* +* ===================================================================== + SUBROUTINE ZLAED0( QSIZ, N, D, E, Q, LDQ, QSTORE, LDQS, RWORK, + $ IWORK, INFO ) +* +* -- LAPACK computational routine -- +* -- LAPACK is a software package provided by Univ. of Tennessee, -- +* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- +* +* .. Scalar Arguments .. + INTEGER INFO, LDQ, LDQS, N, QSIZ +* .. +* .. Array Arguments .. + INTEGER IWORK( * ) + DOUBLE PRECISION D( * ), E( * ), RWORK( * ) + COMPLEX*16 Q( LDQ, * ), QSTORE( LDQS, * ) +* .. +* +* ===================================================================== +* +* Warning: N could be as big as QSIZ! +* +* .. Parameters .. + DOUBLE PRECISION TWO + PARAMETER ( TWO = 2.D+0 ) +* .. +* .. Local Scalars .. + INTEGER CURLVL, CURPRB, CURR, I, IGIVCL, IGIVNM, + $ IGIVPT, INDXQ, IPERM, IPRMPT, IQ, IQPTR, IWREM, + $ J, K, LGN, LL, MATSIZ, MSD2, SMLSIZ, SMM1, + $ SPM1, SPM2, SUBMAT, SUBPBS, TLVLS + DOUBLE PRECISION TEMP +* .. +* .. External Subroutines .. + EXTERNAL DCOPY, DSTEQR, XERBLA, ZCOPY, ZLACRM, ZLAED7 +* .. +* .. External Functions .. + INTEGER ILAENV + EXTERNAL ILAENV +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, DBLE, INT, LOG, MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 +* +* IF( ICOMPQ .LT. 0 .OR. ICOMPQ .GT. 2 ) THEN +* INFO = -1 +* ELSE IF( ( ICOMPQ .EQ. 1 ) .AND. ( QSIZ .LT. MAX( 0, N ) ) ) +* $ THEN + IF( QSIZ.LT.MAX( 0, N ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDQ.LT.MAX( 1, N ) ) THEN + INFO = -6 + ELSE IF( LDQS.LT.MAX( 1, N ) ) THEN + INFO = -8 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'ZLAED0', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 ) + $ RETURN +* + SMLSIZ = ILAENV( 9, 'ZLAED0', ' ', 0, 0, 0, 0 ) +* +* Determine the size and placement of the submatrices, and save in +* the leading elements of IWORK. +* + IWORK( 1 ) = N + SUBPBS = 1 + TLVLS = 0 + 10 CONTINUE + IF( IWORK( SUBPBS ).GT.SMLSIZ ) THEN + DO 20 J = SUBPBS, 1, -1 + IWORK( 2*J ) = ( IWORK( J )+1 ) / 2 + IWORK( 2*J-1 ) = IWORK( J ) / 2 + 20 CONTINUE + TLVLS = TLVLS + 1 + SUBPBS = 2*SUBPBS + GO TO 10 + END IF + DO 30 J = 2, SUBPBS + IWORK( J ) = IWORK( J ) + IWORK( J-1 ) + 30 CONTINUE +* +* Divide the matrix into SUBPBS submatrices of size at most SMLSIZ+1 +* using rank-1 modifications (cuts). +* + SPM1 = SUBPBS - 1 + DO 40 I = 1, SPM1 + SUBMAT = IWORK( I ) + 1 + SMM1 = SUBMAT - 1 + D( SMM1 ) = D( SMM1 ) - ABS( E( SMM1 ) ) + D( SUBMAT ) = D( SUBMAT ) - ABS( E( SMM1 ) ) + 40 CONTINUE +* + INDXQ = 4*N + 3 +* +* Set up workspaces for eigenvalues only/accumulate new vectors +* routine +* + TEMP = LOG( DBLE( N ) ) / LOG( TWO ) + LGN = INT( TEMP ) + IF( 2**LGN.LT.N ) + $ LGN = LGN + 1 + IF( 2**LGN.LT.N ) + $ LGN = LGN + 1 + IPRMPT = INDXQ + N + 1 + IPERM = IPRMPT + N*LGN + IQPTR = IPERM + N*LGN + IGIVPT = IQPTR + N + 2 + IGIVCL = IGIVPT + N*LGN +* + IGIVNM = 1 + IQ = IGIVNM + 2*N*LGN + IWREM = IQ + N**2 + 1 +* Initialize pointers + DO 50 I = 0, SUBPBS + IWORK( IPRMPT+I ) = 1 + IWORK( IGIVPT+I ) = 1 + 50 CONTINUE + IWORK( IQPTR ) = 1 +* +* Solve each submatrix eigenproblem at the bottom of the divide and +* conquer tree. +* + CURR = 0 + DO 70 I = 0, SPM1 + IF( I.EQ.0 ) THEN + SUBMAT = 1 + MATSIZ = IWORK( 1 ) + ELSE + SUBMAT = IWORK( I ) + 1 + MATSIZ = IWORK( I+1 ) - IWORK( I ) + END IF + LL = IQ - 1 + IWORK( IQPTR+CURR ) + CALL DSTEQR( 'I', MATSIZ, D( SUBMAT ), E( SUBMAT ), + $ RWORK( LL ), MATSIZ, RWORK, INFO ) + CALL ZLACRM( QSIZ, MATSIZ, Q( 1, SUBMAT ), LDQ, RWORK( LL ), + $ MATSIZ, QSTORE( 1, SUBMAT ), LDQS, + $ RWORK( IWREM ) ) + IWORK( IQPTR+CURR+1 ) = IWORK( IQPTR+CURR ) + MATSIZ**2 + CURR = CURR + 1 + IF( INFO.GT.0 ) THEN + INFO = SUBMAT*( N+1 ) + SUBMAT + MATSIZ - 1 + RETURN + END IF + K = 1 + DO 60 J = SUBMAT, IWORK( I+1 ) + IWORK( INDXQ+J ) = K + K = K + 1 + 60 CONTINUE + 70 CONTINUE +* +* Successively merge eigensystems of adjacent submatrices +* into eigensystem for the corresponding larger matrix. +* +* while ( SUBPBS > 1 ) +* + CURLVL = 1 + 80 CONTINUE + IF( SUBPBS.GT.1 ) THEN + SPM2 = SUBPBS - 2 + DO 90 I = 0, SPM2, 2 + IF( I.EQ.0 ) THEN + SUBMAT = 1 + MATSIZ = IWORK( 2 ) + MSD2 = IWORK( 1 ) + CURPRB = 0 + ELSE + SUBMAT = IWORK( I ) + 1 + MATSIZ = IWORK( I+2 ) - IWORK( I ) + MSD2 = MATSIZ / 2 + CURPRB = CURPRB + 1 + END IF +* +* Merge lower order eigensystems (of size MSD2 and MATSIZ - MSD2) +* into an eigensystem of size MATSIZ. ZLAED7 handles the case +* when the eigenvectors of a full or band Hermitian matrix (which +* was reduced to tridiagonal form) are desired. +* +* I am free to use Q as a valuable working space until Loop 150. +* + CALL ZLAED7( MATSIZ, MSD2, QSIZ, TLVLS, CURLVL, CURPRB, + $ D( SUBMAT ), QSTORE( 1, SUBMAT ), LDQS, + $ E( SUBMAT+MSD2-1 ), IWORK( INDXQ+SUBMAT ), + $ RWORK( IQ ), IWORK( IQPTR ), IWORK( IPRMPT ), + $ IWORK( IPERM ), IWORK( IGIVPT ), + $ IWORK( IGIVCL ), RWORK( IGIVNM ), + $ Q( 1, SUBMAT ), RWORK( IWREM ), + $ IWORK( SUBPBS+1 ), INFO ) + IF( INFO.GT.0 ) THEN + INFO = SUBMAT*( N+1 ) + SUBMAT + MATSIZ - 1 + RETURN + END IF + IWORK( I / 2+1 ) = IWORK( I+2 ) + 90 CONTINUE + SUBPBS = SUBPBS / 2 + CURLVL = CURLVL + 1 + GO TO 80 + END IF +* +* end while +* +* Re-merge the eigenvalues/vectors which were deflated at the final +* merge step. +* + DO 100 I = 1, N + J = IWORK( INDXQ+I ) + RWORK( I ) = D( J ) + CALL ZCOPY( QSIZ, QSTORE( 1, J ), 1, Q( 1, I ), 1 ) + 100 CONTINUE + CALL DCOPY( N, RWORK, 1, D, 1 ) +* + RETURN +* +* End of ZLAED0 +* + END diff --git a/lib/linalg/zlaed7.f b/lib/linalg/zlaed7.f new file mode 100644 index 0000000000..83f32d8b81 --- /dev/null +++ b/lib/linalg/zlaed7.f @@ -0,0 +1,382 @@ +*> \brief \b ZLAED7 used by ZSTEDC. Computes the updated eigensystem of a diagonal matrix after modification by a rank-one symmetric matrix. Used when the original matrix is dense. +* +* =========== DOCUMENTATION =========== +* +* Online html documentation available at +* http://www.netlib.org/lapack/explore-html/ +* +*> \htmlonly +*> Download ZLAED7 + dependencies +*> +*> [TGZ] +*> +*> [ZIP] +*> +*> [TXT] +*> \endhtmlonly +* +* Definition: +* =========== +* +* SUBROUTINE ZLAED7( N, CUTPNT, QSIZ, TLVLS, CURLVL, CURPBM, D, Q, +* LDQ, RHO, INDXQ, QSTORE, QPTR, PRMPTR, PERM, +* GIVPTR, GIVCOL, GIVNUM, WORK, RWORK, IWORK, +* INFO ) +* +* .. Scalar Arguments .. +* INTEGER CURLVL, CURPBM, CUTPNT, INFO, LDQ, N, QSIZ, +* $ TLVLS +* DOUBLE PRECISION RHO +* .. +* .. Array Arguments .. +* INTEGER GIVCOL( 2, * ), GIVPTR( * ), INDXQ( * ), +* $ IWORK( * ), PERM( * ), PRMPTR( * ), QPTR( * ) +* DOUBLE PRECISION D( * ), GIVNUM( 2, * ), QSTORE( * ), RWORK( * ) +* COMPLEX*16 Q( LDQ, * ), WORK( * ) +* .. +* +* +*> \par Purpose: +* ============= +*> +*> \verbatim +*> +*> ZLAED7 computes the updated eigensystem of a diagonal +*> matrix after modification by a rank-one symmetric matrix. This +*> routine is used only for the eigenproblem which requires all +*> eigenvalues and optionally eigenvectors of a dense or banded +*> Hermitian matrix that has been reduced to tridiagonal form. +*> +*> T = Q(in) ( D(in) + RHO * Z*Z**H ) Q**H(in) = Q(out) * D(out) * Q**H(out) +*> +*> where Z = Q**Hu, u is a vector of length N with ones in the +*> CUTPNT and CUTPNT + 1 th elements and zeros elsewhere. +*> +*> The eigenvectors of the original matrix are stored in Q, and the +*> eigenvalues are in D. The algorithm consists of three stages: +*> +*> The first stage consists of deflating the size of the problem +*> when there are multiple eigenvalues or if there is a zero in +*> the Z vector. For each such occurrence the dimension of the +*> secular equation problem is reduced by one. This stage is +*> performed by the routine DLAED2. +*> +*> The second stage consists of calculating the updated +*> eigenvalues. This is done by finding the roots of the secular +*> equation via the routine DLAED4 (as called by SLAED3). +*> This routine also calculates the eigenvectors of the current +*> problem. +*> +*> The final stage consists of computing the updated eigenvectors +*> directly using the updated eigenvalues. The eigenvectors for +*> the current problem are multiplied with the eigenvectors from +*> the overall problem. +*> \endverbatim +* +* Arguments: +* ========== +* +*> \param[in] N +*> \verbatim +*> N is INTEGER +*> The dimension of the symmetric tridiagonal matrix. N >= 0. +*> \endverbatim +*> +*> \param[in] CUTPNT +*> \verbatim +*> CUTPNT is INTEGER +*> Contains the location of the last eigenvalue in the leading +*> sub-matrix. min(1,N) <= CUTPNT <= N. +*> \endverbatim +*> +*> \param[in] QSIZ +*> \verbatim +*> QSIZ is INTEGER +*> The dimension of the unitary matrix used to reduce +*> the full matrix to tridiagonal form. QSIZ >= N. +*> \endverbatim +*> +*> \param[in] TLVLS +*> \verbatim +*> TLVLS is INTEGER +*> The total number of merging levels in the overall divide and +*> conquer tree. +*> \endverbatim +*> +*> \param[in] CURLVL +*> \verbatim +*> CURLVL is INTEGER +*> The current level in the overall merge routine, +*> 0 <= curlvl <= tlvls. +*> \endverbatim +*> +*> \param[in] CURPBM +*> \verbatim +*> CURPBM is INTEGER +*> The current problem in the current level in the overall +*> merge routine (counting from upper left to lower right). +*> \endverbatim +*> +*> \param[in,out] D +*> \verbatim +*> D is DOUBLE PRECISION array, dimension (N) +*> On entry, the eigenvalues of the rank-1-perturbed matrix. +*> On exit, the eigenvalues of the repaired matrix. +*> \endverbatim +*> +*> \param[in,out] Q +*> \verbatim +*> Q is COMPLEX*16 array, dimension (LDQ,N) +*> On entry, the eigenvectors of the rank-1-perturbed matrix. +*> On exit, the eigenvectors of the repaired tridiagonal matrix. +*> \endverbatim +*> +*> \param[in] LDQ +*> \verbatim +*> LDQ is INTEGER +*> The leading dimension of the array Q. LDQ >= max(1,N). +*> \endverbatim +*> +*> \param[in] RHO +*> \verbatim +*> RHO is DOUBLE PRECISION +*> Contains the subdiagonal element used to create the rank-1 +*> modification. +*> \endverbatim +*> +*> \param[out] INDXQ +*> \verbatim +*> INDXQ is INTEGER array, dimension (N) +*> This contains the permutation which will reintegrate the +*> subproblem just solved back into sorted order, +*> ie. D( INDXQ( I = 1, N ) ) will be in ascending order. +*> \endverbatim +*> +*> \param[out] IWORK +*> \verbatim +*> IWORK is INTEGER array, dimension (4*N) +*> \endverbatim +*> +*> \param[out] RWORK +*> \verbatim +*> RWORK is DOUBLE PRECISION array, +*> dimension (3*N+2*QSIZ*N) +*> \endverbatim +*> +*> \param[out] WORK +*> \verbatim +*> WORK is COMPLEX*16 array, dimension (QSIZ*N) +*> \endverbatim +*> +*> \param[in,out] QSTORE +*> \verbatim +*> QSTORE is DOUBLE PRECISION array, dimension (N**2+1) +*> Stores eigenvectors of submatrices encountered during +*> divide and conquer, packed together. QPTR points to +*> beginning of the submatrices. +*> \endverbatim +*> +*> \param[in,out] QPTR +*> \verbatim +*> QPTR is INTEGER array, dimension (N+2) +*> List of indices pointing to beginning of submatrices stored +*> in QSTORE. The submatrices are numbered starting at the +*> bottom left of the divide and conquer tree, from left to +*> right and bottom to top. +*> \endverbatim +*> +*> \param[in] PRMPTR +*> \verbatim +*> PRMPTR is INTEGER array, dimension (N lg N) +*> Contains a list of pointers which indicate where in PERM a +*> level's permutation is stored. PRMPTR(i+1) - PRMPTR(i) +*> indicates the size of the permutation and also the size of +*> the full, non-deflated problem. +*> \endverbatim +*> +*> \param[in] PERM +*> \verbatim +*> PERM is INTEGER array, dimension (N lg N) +*> Contains the permutations (from deflation and sorting) to be +*> applied to each eigenblock. +*> \endverbatim +*> +*> \param[in] GIVPTR +*> \verbatim +*> GIVPTR is INTEGER array, dimension (N lg N) +*> Contains a list of pointers which indicate where in GIVCOL a +*> level's Givens rotations are stored. GIVPTR(i+1) - GIVPTR(i) +*> indicates the number of Givens rotations. +*> \endverbatim +*> +*> \param[in] GIVCOL +*> \verbatim +*> GIVCOL is INTEGER array, dimension (2, N lg N) +*> Each pair of numbers indicates a pair of columns to take place +*> in a Givens rotation. +*> \endverbatim +*> +*> \param[in] GIVNUM +*> \verbatim +*> GIVNUM is DOUBLE PRECISION array, dimension (2, N lg N) +*> Each number indicates the S value to be used in the +*> corresponding Givens rotation. +*> \endverbatim +*> +*> \param[out] INFO +*> \verbatim +*> INFO is INTEGER +*> = 0: successful exit. +*> < 0: if INFO = -i, the i-th argument had an illegal value. +*> > 0: if INFO = 1, an eigenvalue did not converge +*> \endverbatim +* +* Authors: +* ======== +* +*> \author Univ. of Tennessee +*> \author Univ. of California Berkeley +*> \author Univ. of Colorado Denver +*> \author NAG Ltd. +* +*> \ingroup complex16OTHERcomputational +* +* ===================================================================== + SUBROUTINE ZLAED7( N, CUTPNT, QSIZ, TLVLS, CURLVL, CURPBM, D, Q, + $ LDQ, RHO, INDXQ, QSTORE, QPTR, PRMPTR, PERM, + $ GIVPTR, GIVCOL, GIVNUM, WORK, RWORK, IWORK, + $ INFO ) +* +* -- LAPACK computational routine -- +* -- LAPACK is a software package provided by Univ. of Tennessee, -- +* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- +* +* .. Scalar Arguments .. + INTEGER CURLVL, CURPBM, CUTPNT, INFO, LDQ, N, QSIZ, + $ TLVLS + DOUBLE PRECISION RHO +* .. +* .. Array Arguments .. + INTEGER GIVCOL( 2, * ), GIVPTR( * ), INDXQ( * ), + $ IWORK( * ), PERM( * ), PRMPTR( * ), QPTR( * ) + DOUBLE PRECISION D( * ), GIVNUM( 2, * ), QSTORE( * ), RWORK( * ) + COMPLEX*16 Q( LDQ, * ), WORK( * ) +* .. +* +* ===================================================================== +* +* .. Local Scalars .. + INTEGER COLTYP, CURR, I, IDLMDA, INDX, + $ INDXC, INDXP, IQ, IW, IZ, K, N1, N2, PTR +* .. +* .. External Subroutines .. + EXTERNAL DLAED9, DLAEDA, DLAMRG, XERBLA, ZLACRM, ZLAED8 +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, MIN +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 +* +* IF( ICOMPQ.LT.0 .OR. ICOMPQ.GT.1 ) THEN +* INFO = -1 +* ELSE IF( N.LT.0 ) THEN + IF( N.LT.0 ) THEN + INFO = -1 + ELSE IF( MIN( 1, N ).GT.CUTPNT .OR. N.LT.CUTPNT ) THEN + INFO = -2 + ELSE IF( QSIZ.LT.N ) THEN + INFO = -3 + ELSE IF( LDQ.LT.MAX( 1, N ) ) THEN + INFO = -9 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'ZLAED7', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 ) + $ RETURN +* +* The following values are for bookkeeping purposes only. They are +* integer pointers which indicate the portion of the workspace +* used by a particular array in DLAED2 and SLAED3. +* + IZ = 1 + IDLMDA = IZ + N + IW = IDLMDA + N + IQ = IW + N +* + INDX = 1 + INDXC = INDX + N + COLTYP = INDXC + N + INDXP = COLTYP + N +* +* Form the z-vector which consists of the last row of Q_1 and the +* first row of Q_2. +* + PTR = 1 + 2**TLVLS + DO 10 I = 1, CURLVL - 1 + PTR = PTR + 2**( TLVLS-I ) + 10 CONTINUE + CURR = PTR + CURPBM + CALL DLAEDA( N, TLVLS, CURLVL, CURPBM, PRMPTR, PERM, GIVPTR, + $ GIVCOL, GIVNUM, QSTORE, QPTR, RWORK( IZ ), + $ RWORK( IZ+N ), INFO ) +* +* When solving the final problem, we no longer need the stored data, +* so we will overwrite the data from this level onto the previously +* used storage space. +* + IF( CURLVL.EQ.TLVLS ) THEN + QPTR( CURR ) = 1 + PRMPTR( CURR ) = 1 + GIVPTR( CURR ) = 1 + END IF +* +* Sort and Deflate eigenvalues. +* + CALL ZLAED8( K, N, QSIZ, Q, LDQ, D, RHO, CUTPNT, RWORK( IZ ), + $ RWORK( IDLMDA ), WORK, QSIZ, RWORK( IW ), + $ IWORK( INDXP ), IWORK( INDX ), INDXQ, + $ PERM( PRMPTR( CURR ) ), GIVPTR( CURR+1 ), + $ GIVCOL( 1, GIVPTR( CURR ) ), + $ GIVNUM( 1, GIVPTR( CURR ) ), INFO ) + PRMPTR( CURR+1 ) = PRMPTR( CURR ) + N + GIVPTR( CURR+1 ) = GIVPTR( CURR+1 ) + GIVPTR( CURR ) +* +* Solve Secular Equation. +* + IF( K.NE.0 ) THEN + CALL DLAED9( K, 1, K, N, D, RWORK( IQ ), K, RHO, + $ RWORK( IDLMDA ), RWORK( IW ), + $ QSTORE( QPTR( CURR ) ), K, INFO ) + CALL ZLACRM( QSIZ, K, WORK, QSIZ, QSTORE( QPTR( CURR ) ), K, Q, + $ LDQ, RWORK( IQ ) ) + QPTR( CURR+1 ) = QPTR( CURR ) + K**2 + IF( INFO.NE.0 ) THEN + RETURN + END IF +* +* Prepare the INDXQ sorting premutation. +* + N1 = K + N2 = N - K + CALL DLAMRG( N1, N2, D, 1, -1, INDXQ ) + ELSE + QPTR( CURR+1 ) = QPTR( CURR ) + DO 20 I = 1, N + INDXQ( I ) = I + 20 CONTINUE + END IF +* + RETURN +* +* End of ZLAED7 +* + END diff --git a/lib/linalg/zlaed8.f b/lib/linalg/zlaed8.f new file mode 100644 index 0000000000..995a673de9 --- /dev/null +++ b/lib/linalg/zlaed8.f @@ -0,0 +1,483 @@ +*> \brief \b ZLAED8 used by ZSTEDC. Merges eigenvalues and deflates secular equation. Used when the original matrix is dense. +* +* =========== DOCUMENTATION =========== +* +* Online html documentation available at +* http://www.netlib.org/lapack/explore-html/ +* +*> \htmlonly +*> Download ZLAED8 + dependencies +*> +*> [TGZ] +*> +*> [ZIP] +*> +*> [TXT] +*> \endhtmlonly +* +* Definition: +* =========== +* +* SUBROUTINE ZLAED8( K, N, QSIZ, Q, LDQ, D, RHO, CUTPNT, Z, DLAMDA, +* Q2, LDQ2, W, INDXP, INDX, INDXQ, PERM, GIVPTR, +* GIVCOL, GIVNUM, INFO ) +* +* .. Scalar Arguments .. +* INTEGER CUTPNT, GIVPTR, INFO, K, LDQ, LDQ2, N, QSIZ +* DOUBLE PRECISION RHO +* .. +* .. Array Arguments .. +* INTEGER GIVCOL( 2, * ), INDX( * ), INDXP( * ), +* $ INDXQ( * ), PERM( * ) +* DOUBLE PRECISION D( * ), DLAMDA( * ), GIVNUM( 2, * ), W( * ), +* $ Z( * ) +* COMPLEX*16 Q( LDQ, * ), Q2( LDQ2, * ) +* .. +* +* +*> \par Purpose: +* ============= +*> +*> \verbatim +*> +*> ZLAED8 merges the two sets of eigenvalues together into a single +*> sorted set. Then it tries to deflate the size of the problem. +*> There are two ways in which deflation can occur: when two or more +*> eigenvalues are close together or if there is a tiny element in the +*> Z vector. For each such occurrence the order of the related secular +*> equation problem is reduced by one. +*> \endverbatim +* +* Arguments: +* ========== +* +*> \param[out] K +*> \verbatim +*> K is INTEGER +*> Contains the number of non-deflated eigenvalues. +*> This is the order of the related secular equation. +*> \endverbatim +*> +*> \param[in] N +*> \verbatim +*> N is INTEGER +*> The dimension of the symmetric tridiagonal matrix. N >= 0. +*> \endverbatim +*> +*> \param[in] QSIZ +*> \verbatim +*> QSIZ is INTEGER +*> The dimension of the unitary matrix used to reduce +*> the dense or band matrix to tridiagonal form. +*> QSIZ >= N if ICOMPQ = 1. +*> \endverbatim +*> +*> \param[in,out] Q +*> \verbatim +*> Q is COMPLEX*16 array, dimension (LDQ,N) +*> On entry, Q contains the eigenvectors of the partially solved +*> system which has been previously updated in matrix +*> multiplies with other partially solved eigensystems. +*> On exit, Q contains the trailing (N-K) updated eigenvectors +*> (those which were deflated) in its last N-K columns. +*> \endverbatim +*> +*> \param[in] LDQ +*> \verbatim +*> LDQ is INTEGER +*> The leading dimension of the array Q. LDQ >= max( 1, N ). +*> \endverbatim +*> +*> \param[in,out] D +*> \verbatim +*> D is DOUBLE PRECISION array, dimension (N) +*> On entry, D contains the eigenvalues of the two submatrices to +*> be combined. On exit, D contains the trailing (N-K) updated +*> eigenvalues (those which were deflated) sorted into increasing +*> order. +*> \endverbatim +*> +*> \param[in,out] RHO +*> \verbatim +*> RHO is DOUBLE PRECISION +*> Contains the off diagonal element associated with the rank-1 +*> cut which originally split the two submatrices which are now +*> being recombined. RHO is modified during the computation to +*> the value required by DLAED3. +*> \endverbatim +*> +*> \param[in] CUTPNT +*> \verbatim +*> CUTPNT is INTEGER +*> Contains the location of the last eigenvalue in the leading +*> sub-matrix. MIN(1,N) <= CUTPNT <= N. +*> \endverbatim +*> +*> \param[in] Z +*> \verbatim +*> Z is DOUBLE PRECISION array, dimension (N) +*> On input this vector contains the updating vector (the last +*> row of the first sub-eigenvector matrix and the first row of +*> the second sub-eigenvector matrix). The contents of Z are +*> destroyed during the updating process. +*> \endverbatim +*> +*> \param[out] DLAMDA +*> \verbatim +*> DLAMDA is DOUBLE PRECISION array, dimension (N) +*> Contains a copy of the first K eigenvalues which will be used +*> by DLAED3 to form the secular equation. +*> \endverbatim +*> +*> \param[out] Q2 +*> \verbatim +*> Q2 is COMPLEX*16 array, dimension (LDQ2,N) +*> If ICOMPQ = 0, Q2 is not referenced. Otherwise, +*> Contains a copy of the first K eigenvectors which will be used +*> by DLAED7 in a matrix multiply (DGEMM) to update the new +*> eigenvectors. +*> \endverbatim +*> +*> \param[in] LDQ2 +*> \verbatim +*> LDQ2 is INTEGER +*> The leading dimension of the array Q2. LDQ2 >= max( 1, N ). +*> \endverbatim +*> +*> \param[out] W +*> \verbatim +*> W is DOUBLE PRECISION array, dimension (N) +*> This will hold the first k values of the final +*> deflation-altered z-vector and will be passed to DLAED3. +*> \endverbatim +*> +*> \param[out] INDXP +*> \verbatim +*> INDXP is INTEGER array, dimension (N) +*> This will contain the permutation used to place deflated +*> values of D at the end of the array. On output INDXP(1:K) +*> points to the nondeflated D-values and INDXP(K+1:N) +*> points to the deflated eigenvalues. +*> \endverbatim +*> +*> \param[out] INDX +*> \verbatim +*> INDX is INTEGER array, dimension (N) +*> This will contain the permutation used to sort the contents of +*> D into ascending order. +*> \endverbatim +*> +*> \param[in] INDXQ +*> \verbatim +*> INDXQ is INTEGER array, dimension (N) +*> This contains the permutation which separately sorts the two +*> sub-problems in D into ascending order. Note that elements in +*> the second half of this permutation must first have CUTPNT +*> added to their values in order to be accurate. +*> \endverbatim +*> +*> \param[out] PERM +*> \verbatim +*> PERM is INTEGER array, dimension (N) +*> Contains the permutations (from deflation and sorting) to be +*> applied to each eigenblock. +*> \endverbatim +*> +*> \param[out] GIVPTR +*> \verbatim +*> GIVPTR is INTEGER +*> Contains the number of Givens rotations which took place in +*> this subproblem. +*> \endverbatim +*> +*> \param[out] GIVCOL +*> \verbatim +*> GIVCOL is INTEGER array, dimension (2, N) +*> Each pair of numbers indicates a pair of columns to take place +*> in a Givens rotation. +*> \endverbatim +*> +*> \param[out] GIVNUM +*> \verbatim +*> GIVNUM is DOUBLE PRECISION array, dimension (2, N) +*> Each number indicates the S value to be used in the +*> corresponding Givens rotation. +*> \endverbatim +*> +*> \param[out] INFO +*> \verbatim +*> INFO is INTEGER +*> = 0: successful exit. +*> < 0: if INFO = -i, the i-th argument had an illegal value. +*> \endverbatim +* +* Authors: +* ======== +* +*> \author Univ. of Tennessee +*> \author Univ. of California Berkeley +*> \author Univ. of Colorado Denver +*> \author NAG Ltd. +* +*> \ingroup complex16OTHERcomputational +* +* ===================================================================== + SUBROUTINE ZLAED8( K, N, QSIZ, Q, LDQ, D, RHO, CUTPNT, Z, DLAMDA, + $ Q2, LDQ2, W, INDXP, INDX, INDXQ, PERM, GIVPTR, + $ GIVCOL, GIVNUM, INFO ) +* +* -- LAPACK computational routine -- +* -- LAPACK is a software package provided by Univ. of Tennessee, -- +* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- +* +* .. Scalar Arguments .. + INTEGER CUTPNT, GIVPTR, INFO, K, LDQ, LDQ2, N, QSIZ + DOUBLE PRECISION RHO +* .. +* .. Array Arguments .. + INTEGER GIVCOL( 2, * ), INDX( * ), INDXP( * ), + $ INDXQ( * ), PERM( * ) + DOUBLE PRECISION D( * ), DLAMDA( * ), GIVNUM( 2, * ), W( * ), + $ Z( * ) + COMPLEX*16 Q( LDQ, * ), Q2( LDQ2, * ) +* .. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION MONE, ZERO, ONE, TWO, EIGHT + PARAMETER ( MONE = -1.0D0, ZERO = 0.0D0, ONE = 1.0D0, + $ TWO = 2.0D0, EIGHT = 8.0D0 ) +* .. +* .. Local Scalars .. + INTEGER I, IMAX, J, JLAM, JMAX, JP, K2, N1, N1P1, N2 + DOUBLE PRECISION C, EPS, S, T, TAU, TOL +* .. +* .. External Functions .. + INTEGER IDAMAX + DOUBLE PRECISION DLAMCH, DLAPY2 + EXTERNAL IDAMAX, DLAMCH, DLAPY2 +* .. +* .. External Subroutines .. + EXTERNAL DCOPY, DLAMRG, DSCAL, XERBLA, ZCOPY, ZDROT, + $ ZLACPY +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN, SQRT +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 +* + IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( QSIZ.LT.N ) THEN + INFO = -3 + ELSE IF( LDQ.LT.MAX( 1, N ) ) THEN + INFO = -5 + ELSE IF( CUTPNT.LT.MIN( 1, N ) .OR. CUTPNT.GT.N ) THEN + INFO = -8 + ELSE IF( LDQ2.LT.MAX( 1, N ) ) THEN + INFO = -12 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'ZLAED8', -INFO ) + RETURN + END IF +* +* Need to initialize GIVPTR to O here in case of quick exit +* to prevent an unspecified code behavior (usually sigfault) +* when IWORK array on entry to *stedc is not zeroed +* (or at least some IWORK entries which used in *laed7 for GIVPTR). +* + GIVPTR = 0 +* +* Quick return if possible +* + IF( N.EQ.0 ) + $ RETURN +* + N1 = CUTPNT + N2 = N - N1 + N1P1 = N1 + 1 +* + IF( RHO.LT.ZERO ) THEN + CALL DSCAL( N2, MONE, Z( N1P1 ), 1 ) + END IF +* +* Normalize z so that norm(z) = 1 +* + T = ONE / SQRT( TWO ) + DO 10 J = 1, N + INDX( J ) = J + 10 CONTINUE + CALL DSCAL( N, T, Z, 1 ) + RHO = ABS( TWO*RHO ) +* +* Sort the eigenvalues into increasing order +* + DO 20 I = CUTPNT + 1, N + INDXQ( I ) = INDXQ( I ) + CUTPNT + 20 CONTINUE + DO 30 I = 1, N + DLAMDA( I ) = D( INDXQ( I ) ) + W( I ) = Z( INDXQ( I ) ) + 30 CONTINUE + I = 1 + J = CUTPNT + 1 + CALL DLAMRG( N1, N2, DLAMDA, 1, 1, INDX ) + DO 40 I = 1, N + D( I ) = DLAMDA( INDX( I ) ) + Z( I ) = W( INDX( I ) ) + 40 CONTINUE +* +* Calculate the allowable deflation tolerance +* + IMAX = IDAMAX( N, Z, 1 ) + JMAX = IDAMAX( N, D, 1 ) + EPS = DLAMCH( 'Epsilon' ) + TOL = EIGHT*EPS*ABS( D( JMAX ) ) +* +* If the rank-1 modifier is small enough, no more needs to be done +* -- except to reorganize Q so that its columns correspond with the +* elements in D. +* + IF( RHO*ABS( Z( IMAX ) ).LE.TOL ) THEN + K = 0 + DO 50 J = 1, N + PERM( J ) = INDXQ( INDX( J ) ) + CALL ZCOPY( QSIZ, Q( 1, PERM( J ) ), 1, Q2( 1, J ), 1 ) + 50 CONTINUE + CALL ZLACPY( 'A', QSIZ, N, Q2( 1, 1 ), LDQ2, Q( 1, 1 ), LDQ ) + RETURN + END IF +* +* If there are multiple eigenvalues then the problem deflates. Here +* the number of equal eigenvalues are found. As each equal +* eigenvalue is found, an elementary reflector is computed to rotate +* the corresponding eigensubspace so that the corresponding +* components of Z are zero in this new basis. +* + K = 0 + K2 = N + 1 + DO 60 J = 1, N + IF( RHO*ABS( Z( J ) ).LE.TOL ) THEN +* +* Deflate due to small z component. +* + K2 = K2 - 1 + INDXP( K2 ) = J + IF( J.EQ.N ) + $ GO TO 100 + ELSE + JLAM = J + GO TO 70 + END IF + 60 CONTINUE + 70 CONTINUE + J = J + 1 + IF( J.GT.N ) + $ GO TO 90 + IF( RHO*ABS( Z( J ) ).LE.TOL ) THEN +* +* Deflate due to small z component. +* + K2 = K2 - 1 + INDXP( K2 ) = J + ELSE +* +* Check if eigenvalues are close enough to allow deflation. +* + S = Z( JLAM ) + C = Z( J ) +* +* Find sqrt(a**2+b**2) without overflow or +* destructive underflow. +* + TAU = DLAPY2( C, S ) + T = D( J ) - D( JLAM ) + C = C / TAU + S = -S / TAU + IF( ABS( T*C*S ).LE.TOL ) THEN +* +* Deflation is possible. +* + Z( J ) = TAU + Z( JLAM ) = ZERO +* +* Record the appropriate Givens rotation +* + GIVPTR = GIVPTR + 1 + GIVCOL( 1, GIVPTR ) = INDXQ( INDX( JLAM ) ) + GIVCOL( 2, GIVPTR ) = INDXQ( INDX( J ) ) + GIVNUM( 1, GIVPTR ) = C + GIVNUM( 2, GIVPTR ) = S + CALL ZDROT( QSIZ, Q( 1, INDXQ( INDX( JLAM ) ) ), 1, + $ Q( 1, INDXQ( INDX( J ) ) ), 1, C, S ) + T = D( JLAM )*C*C + D( J )*S*S + D( J ) = D( JLAM )*S*S + D( J )*C*C + D( JLAM ) = T + K2 = K2 - 1 + I = 1 + 80 CONTINUE + IF( K2+I.LE.N ) THEN + IF( D( JLAM ).LT.D( INDXP( K2+I ) ) ) THEN + INDXP( K2+I-1 ) = INDXP( K2+I ) + INDXP( K2+I ) = JLAM + I = I + 1 + GO TO 80 + ELSE + INDXP( K2+I-1 ) = JLAM + END IF + ELSE + INDXP( K2+I-1 ) = JLAM + END IF + JLAM = J + ELSE + K = K + 1 + W( K ) = Z( JLAM ) + DLAMDA( K ) = D( JLAM ) + INDXP( K ) = JLAM + JLAM = J + END IF + END IF + GO TO 70 + 90 CONTINUE +* +* Record the last eigenvalue. +* + K = K + 1 + W( K ) = Z( JLAM ) + DLAMDA( K ) = D( JLAM ) + INDXP( K ) = JLAM +* + 100 CONTINUE +* +* Sort the eigenvalues and corresponding eigenvectors into DLAMDA +* and Q2 respectively. The eigenvalues/vectors which were not +* deflated go into the first K slots of DLAMDA and Q2 respectively, +* while those which were deflated go into the last N - K slots. +* + DO 110 J = 1, N + JP = INDXP( J ) + DLAMDA( J ) = D( JP ) + PERM( J ) = INDXQ( INDX( JP ) ) + CALL ZCOPY( QSIZ, Q( 1, PERM( J ) ), 1, Q2( 1, J ), 1 ) + 110 CONTINUE +* +* The deflated eigenvalues and their corresponding vectors go back +* into the last N - K slots of D and Q respectively. +* + IF( K.LT.N ) THEN + CALL DCOPY( N-K, DLAMDA( K+1 ), 1, D( K+1 ), 1 ) + CALL ZLACPY( 'A', QSIZ, N-K, Q2( 1, K+1 ), LDQ2, Q( 1, K+1 ), + $ LDQ ) + END IF +* + RETURN +* +* End of ZLAED8 +* + END diff --git a/lib/linalg/zlanhe.f b/lib/linalg/zlanhe.f index 7c7f7f3be4..bbb4843ffd 100644 --- a/lib/linalg/zlanhe.f +++ b/lib/linalg/zlanhe.f @@ -117,17 +117,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16HEauxiliary * * ===================================================================== DOUBLE PRECISION FUNCTION ZLANHE( NORM, UPLO, N, A, LDA, WORK ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER NORM, UPLO diff --git a/lib/linalg/zlarf.f b/lib/linalg/zlarf.f index f1be80d37b..e555d18ecd 100644 --- a/lib/linalg/zlarf.f +++ b/lib/linalg/zlarf.f @@ -121,17 +121,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERauxiliary * * ===================================================================== SUBROUTINE ZLARF( SIDE, M, N, V, INCV, TAU, C, LDC, WORK ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER SIDE diff --git a/lib/linalg/zlarfb.f b/lib/linalg/zlarfb.f index b4a2b4d1a0..c5f424db31 100644 --- a/lib/linalg/zlarfb.f +++ b/lib/linalg/zlarfb.f @@ -92,6 +92,8 @@ *> K is INTEGER *> The order of the matrix T (= the number of elementary *> reflectors whose product defines the block reflector). +*> If SIDE = 'L', M >= K >= 0; +*> if SIDE = 'R', N >= K >= 0. *> \endverbatim *> *> \param[in] V @@ -159,8 +161,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2013 -* *> \ingroup complex16OTHERauxiliary * *> \par Further Details: @@ -195,10 +195,9 @@ SUBROUTINE ZLARFB( SIDE, TRANS, DIRECT, STOREV, M, N, K, V, LDV, $ T, LDT, C, LDC, WORK, LDWORK ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2013 * * .. Scalar Arguments .. CHARACTER DIRECT, SIDE, STOREV, TRANS diff --git a/lib/linalg/zlarfg.f b/lib/linalg/zlarfg.f index f8a795d547..d69796cadc 100644 --- a/lib/linalg/zlarfg.f +++ b/lib/linalg/zlarfg.f @@ -99,17 +99,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERauxiliary * * ===================================================================== SUBROUTINE ZLARFG( N, ALPHA, X, INCX, TAU ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX, N @@ -175,7 +172,7 @@ BETA = BETA*RSAFMN ALPHI = ALPHI*RSAFMN ALPHR = ALPHR*RSAFMN - IF( ABS( BETA ).LT.SAFMIN ) + IF( (ABS( BETA ).LT.SAFMIN) .AND. (KNT .LT. 20) ) $ GO TO 10 * * New BETA is at most 1, at least SAFMIN diff --git a/lib/linalg/zlarft.f b/lib/linalg/zlarft.f index 78ad2f1481..5ad0996fab 100644 --- a/lib/linalg/zlarft.f +++ b/lib/linalg/zlarft.f @@ -130,8 +130,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2016 -* *> \ingroup complex16OTHERauxiliary * *> \par Further Details: @@ -163,10 +161,9 @@ * ===================================================================== SUBROUTINE ZLARFT( DIRECT, STOREV, N, K, V, LDV, TAU, T, LDT ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2016 * * .. Scalar Arguments .. CHARACTER DIRECT, STOREV diff --git a/lib/linalg/zlascl.f b/lib/linalg/zlascl.f index c53c6f5ad7..3d53f5ae60 100644 --- a/lib/linalg/zlascl.f +++ b/lib/linalg/zlascl.f @@ -136,17 +136,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date June 2016 -* *> \ingroup complex16OTHERauxiliary * * ===================================================================== SUBROUTINE ZLASCL( TYPE, KL, KU, CFROM, CTO, M, N, A, LDA, INFO ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* June 2016 * * .. Scalar Arguments .. CHARACTER TYPE diff --git a/lib/linalg/zlaset.f b/lib/linalg/zlaset.f index 796678217b..00f5f595fc 100644 --- a/lib/linalg/zlaset.f +++ b/lib/linalg/zlaset.f @@ -99,17 +99,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERauxiliary * * ===================================================================== SUBROUTINE ZLASET( UPLO, M, N, ALPHA, BETA, A, LDA ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/zlasr.f b/lib/linalg/zlasr.f index 69891ba522..07c91329c4 100644 --- a/lib/linalg/zlasr.f +++ b/lib/linalg/zlasr.f @@ -193,17 +193,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERauxiliary * * ===================================================================== SUBROUTINE ZLASR( SIDE, PIVOT, DIRECT, M, N, C, S, A, LDA ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER DIRECT, PIVOT, SIDE diff --git a/lib/linalg/zlatrd.f b/lib/linalg/zlatrd.f index ccc040993f..ee2a484723 100644 --- a/lib/linalg/zlatrd.f +++ b/lib/linalg/zlatrd.f @@ -140,8 +140,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERauxiliary * *> \par Further Details: @@ -199,10 +197,9 @@ * ===================================================================== SUBROUTINE ZLATRD( UPLO, N, NB, A, LDA, E, TAU, W, LDW ) * -* -- LAPACK auxiliary routine (version 3.7.0) -- +* -- LAPACK auxiliary routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO @@ -271,7 +268,7 @@ * ALPHA = A( I-1, I ) CALL ZLARFG( I-1, ALPHA, A( 1, I ), 1, TAU( I-1 ) ) - E( I-1 ) = ALPHA + E( I-1 ) = DBLE( ALPHA ) A( I-1, I ) = ONE * * Compute W(1:i-1,i) @@ -325,7 +322,7 @@ ALPHA = A( I+1, I ) CALL ZLARFG( N-I, ALPHA, A( MIN( I+2, N ), I ), 1, $ TAU( I ) ) - E( I ) = ALPHA + E( I ) = DBLE( ALPHA ) A( I+1, I ) = ONE * * Compute W(i+1:n,i) diff --git a/lib/linalg/zpptrf.f b/lib/linalg/zpptrf.f index 6e50b46828..a34d639131 100644 --- a/lib/linalg/zpptrf.f +++ b/lib/linalg/zpptrf.f @@ -92,8 +92,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERcomputational * *> \par Further Details: @@ -119,10 +117,9 @@ * ===================================================================== SUBROUTINE ZPPTRF( UPLO, N, AP, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO @@ -192,8 +189,8 @@ * * Compute U(J,J) and test for non-positive-definiteness. * - AJJ = DBLE( AP( JJ ) ) - ZDOTC( J-1, AP( JC ), 1, AP( JC ), - $ 1 ) + AJJ = DBLE( AP( JJ ) ) - DBLE( ZDOTC( J-1, + $ AP( JC ), 1, AP( JC ), 1 ) ) IF( AJJ.LE.ZERO ) THEN AP( JJ ) = AJJ GO TO 30 diff --git a/lib/linalg/zpptri.f b/lib/linalg/zpptri.f index cde2f6dc72..a74466eb80 100644 --- a/lib/linalg/zpptri.f +++ b/lib/linalg/zpptri.f @@ -86,17 +86,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERcomputational * * ===================================================================== SUBROUTINE ZPPTRI( UPLO, N, AP, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO @@ -164,7 +161,7 @@ JJ = JJ + J IF( J.GT.1 ) $ CALL ZHPR( 'Upper', J-1, ONE, AP( JC ), 1, AP ) - AJJ = AP( JJ ) + AJJ = DBLE( AP( JJ ) ) CALL ZDSCAL( J, AJJ, AP( JC ), 1 ) 10 CONTINUE * diff --git a/lib/linalg/zscal.f b/lib/linalg/zscal.f index 9f6d4b1d39..8085f5a399 100644 --- a/lib/linalg/zscal.f +++ b/lib/linalg/zscal.f @@ -61,8 +61,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level1 * *> \par Further Details: @@ -78,10 +76,9 @@ * ===================================================================== SUBROUTINE ZSCAL(N,ZA,ZX,INCX) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. COMPLEX*16 ZA @@ -114,4 +111,7 @@ END DO END IF RETURN +* +* End of ZSCAL +* END diff --git a/lib/linalg/zstedc.f b/lib/linalg/zstedc.f new file mode 100644 index 0000000000..74d390af7e --- /dev/null +++ b/lib/linalg/zstedc.f @@ -0,0 +1,483 @@ +*> \brief \b ZSTEDC +* +* =========== DOCUMENTATION =========== +* +* Online html documentation available at +* http://www.netlib.org/lapack/explore-html/ +* +*> \htmlonly +*> Download ZSTEDC + dependencies +*> +*> [TGZ] +*> +*> [ZIP] +*> +*> [TXT] +*> \endhtmlonly +* +* Definition: +* =========== +* +* SUBROUTINE ZSTEDC( COMPZ, N, D, E, Z, LDZ, WORK, LWORK, RWORK, +* LRWORK, IWORK, LIWORK, INFO ) +* +* .. Scalar Arguments .. +* CHARACTER COMPZ +* INTEGER INFO, LDZ, LIWORK, LRWORK, LWORK, N +* .. +* .. Array Arguments .. +* INTEGER IWORK( * ) +* DOUBLE PRECISION D( * ), E( * ), RWORK( * ) +* COMPLEX*16 WORK( * ), Z( LDZ, * ) +* .. +* +* +*> \par Purpose: +* ============= +*> +*> \verbatim +*> +*> ZSTEDC computes all eigenvalues and, optionally, eigenvectors of a +*> symmetric tridiagonal matrix using the divide and conquer method. +*> The eigenvectors of a full or band complex Hermitian matrix can also +*> be found if ZHETRD or ZHPTRD or ZHBTRD has been used to reduce this +*> matrix to tridiagonal form. +*> +*> This code makes very mild assumptions about floating point +*> arithmetic. It will work on machines with a guard digit in +*> add/subtract, or on those binary machines without guard digits +*> which subtract like the Cray X-MP, Cray Y-MP, Cray C-90, or Cray-2. +*> It could conceivably fail on hexadecimal or decimal machines +*> without guard digits, but we know of none. See DLAED3 for details. +*> \endverbatim +* +* Arguments: +* ========== +* +*> \param[in] COMPZ +*> \verbatim +*> COMPZ is CHARACTER*1 +*> = 'N': Compute eigenvalues only. +*> = 'I': Compute eigenvectors of tridiagonal matrix also. +*> = 'V': Compute eigenvectors of original Hermitian matrix +*> also. On entry, Z contains the unitary matrix used +*> to reduce the original matrix to tridiagonal form. +*> \endverbatim +*> +*> \param[in] N +*> \verbatim +*> N is INTEGER +*> The dimension of the symmetric tridiagonal matrix. N >= 0. +*> \endverbatim +*> +*> \param[in,out] D +*> \verbatim +*> D is DOUBLE PRECISION array, dimension (N) +*> On entry, the diagonal elements of the tridiagonal matrix. +*> On exit, if INFO = 0, the eigenvalues in ascending order. +*> \endverbatim +*> +*> \param[in,out] E +*> \verbatim +*> E is DOUBLE PRECISION array, dimension (N-1) +*> On entry, the subdiagonal elements of the tridiagonal matrix. +*> On exit, E has been destroyed. +*> \endverbatim +*> +*> \param[in,out] Z +*> \verbatim +*> Z is COMPLEX*16 array, dimension (LDZ,N) +*> On entry, if COMPZ = 'V', then Z contains the unitary +*> matrix used in the reduction to tridiagonal form. +*> On exit, if INFO = 0, then if COMPZ = 'V', Z contains the +*> orthonormal eigenvectors of the original Hermitian matrix, +*> and if COMPZ = 'I', Z contains the orthonormal eigenvectors +*> of the symmetric tridiagonal matrix. +*> If COMPZ = 'N', then Z is not referenced. +*> \endverbatim +*> +*> \param[in] LDZ +*> \verbatim +*> LDZ is INTEGER +*> The leading dimension of the array Z. LDZ >= 1. +*> If eigenvectors are desired, then LDZ >= max(1,N). +*> \endverbatim +*> +*> \param[out] WORK +*> \verbatim +*> WORK is COMPLEX*16 array, dimension (MAX(1,LWORK)) +*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK. +*> \endverbatim +*> +*> \param[in] LWORK +*> \verbatim +*> LWORK is INTEGER +*> The dimension of the array WORK. +*> If COMPZ = 'N' or 'I', or N <= 1, LWORK must be at least 1. +*> If COMPZ = 'V' and N > 1, LWORK must be at least N*N. +*> Note that for COMPZ = 'V', then if N is less than or +*> equal to the minimum divide size, usually 25, then LWORK need +*> only be 1. +*> +*> If LWORK = -1, then a workspace query is assumed; the routine +*> only calculates the optimal sizes of the WORK, RWORK and +*> IWORK arrays, returns these values as the first entries of +*> the WORK, RWORK and IWORK arrays, and no error message +*> related to LWORK or LRWORK or LIWORK is issued by XERBLA. +*> \endverbatim +*> +*> \param[out] RWORK +*> \verbatim +*> RWORK is DOUBLE PRECISION array, dimension (MAX(1,LRWORK)) +*> On exit, if INFO = 0, RWORK(1) returns the optimal LRWORK. +*> \endverbatim +*> +*> \param[in] LRWORK +*> \verbatim +*> LRWORK is INTEGER +*> The dimension of the array RWORK. +*> If COMPZ = 'N' or N <= 1, LRWORK must be at least 1. +*> If COMPZ = 'V' and N > 1, LRWORK must be at least +*> 1 + 3*N + 2*N*lg N + 4*N**2 , +*> where lg( N ) = smallest integer k such +*> that 2**k >= N. +*> If COMPZ = 'I' and N > 1, LRWORK must be at least +*> 1 + 4*N + 2*N**2 . +*> Note that for COMPZ = 'I' or 'V', then if N is less than or +*> equal to the minimum divide size, usually 25, then LRWORK +*> need only be max(1,2*(N-1)). +*> +*> If LRWORK = -1, then a workspace query is assumed; the +*> routine only calculates the optimal sizes of the WORK, RWORK +*> and IWORK arrays, returns these values as the first entries +*> of the WORK, RWORK and IWORK arrays, and no error message +*> related to LWORK or LRWORK or LIWORK is issued by XERBLA. +*> \endverbatim +*> +*> \param[out] IWORK +*> \verbatim +*> IWORK is INTEGER array, dimension (MAX(1,LIWORK)) +*> On exit, if INFO = 0, IWORK(1) returns the optimal LIWORK. +*> \endverbatim +*> +*> \param[in] LIWORK +*> \verbatim +*> LIWORK is INTEGER +*> The dimension of the array IWORK. +*> If COMPZ = 'N' or N <= 1, LIWORK must be at least 1. +*> If COMPZ = 'V' or N > 1, LIWORK must be at least +*> 6 + 6*N + 5*N*lg N. +*> If COMPZ = 'I' or N > 1, LIWORK must be at least +*> 3 + 5*N . +*> Note that for COMPZ = 'I' or 'V', then if N is less than or +*> equal to the minimum divide size, usually 25, then LIWORK +*> need only be 1. +*> +*> If LIWORK = -1, then a workspace query is assumed; the +*> routine only calculates the optimal sizes of the WORK, RWORK +*> and IWORK arrays, returns these values as the first entries +*> of the WORK, RWORK and IWORK arrays, and no error message +*> related to LWORK or LRWORK or LIWORK is issued by XERBLA. +*> \endverbatim +*> +*> \param[out] INFO +*> \verbatim +*> INFO is INTEGER +*> = 0: successful exit. +*> < 0: if INFO = -i, the i-th argument had an illegal value. +*> > 0: The algorithm failed to compute an eigenvalue while +*> working on the submatrix lying in rows and columns +*> INFO/(N+1) through mod(INFO,N+1). +*> \endverbatim +* +* Authors: +* ======== +* +*> \author Univ. of Tennessee +*> \author Univ. of California Berkeley +*> \author Univ. of Colorado Denver +*> \author NAG Ltd. +* +*> \ingroup complex16OTHERcomputational +* +*> \par Contributors: +* ================== +*> +*> Jeff Rutter, Computer Science Division, University of California +*> at Berkeley, USA +* +* ===================================================================== + SUBROUTINE ZSTEDC( COMPZ, N, D, E, Z, LDZ, WORK, LWORK, RWORK, + $ LRWORK, IWORK, LIWORK, INFO ) +* +* -- LAPACK computational routine -- +* -- LAPACK is a software package provided by Univ. of Tennessee, -- +* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- +* +* .. Scalar Arguments .. + CHARACTER COMPZ + INTEGER INFO, LDZ, LIWORK, LRWORK, LWORK, N +* .. +* .. Array Arguments .. + INTEGER IWORK( * ) + DOUBLE PRECISION D( * ), E( * ), RWORK( * ) + COMPLEX*16 WORK( * ), Z( LDZ, * ) +* .. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, ONE, TWO + PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0, TWO = 2.0D0 ) +* .. +* .. Local Scalars .. + LOGICAL LQUERY + INTEGER FINISH, I, ICOMPZ, II, J, K, LGN, LIWMIN, LL, + $ LRWMIN, LWMIN, M, SMLSIZ, START + DOUBLE PRECISION EPS, ORGNRM, P, TINY +* .. +* .. External Functions .. + LOGICAL LSAME + INTEGER ILAENV + DOUBLE PRECISION DLAMCH, DLANST + EXTERNAL LSAME, ILAENV, DLAMCH, DLANST +* .. +* .. External Subroutines .. + EXTERNAL DLASCL, DLASET, DSTEDC, DSTEQR, DSTERF, XERBLA, + $ ZLACPY, ZLACRM, ZLAED0, ZSTEQR, ZSWAP +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, DBLE, INT, LOG, MAX, MOD, SQRT +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + LQUERY = ( LWORK.EQ.-1 .OR. LRWORK.EQ.-1 .OR. LIWORK.EQ.-1 ) +* + IF( LSAME( COMPZ, 'N' ) ) THEN + ICOMPZ = 0 + ELSE IF( LSAME( COMPZ, 'V' ) ) THEN + ICOMPZ = 1 + ELSE IF( LSAME( COMPZ, 'I' ) ) THEN + ICOMPZ = 2 + ELSE + ICOMPZ = -1 + END IF + IF( ICOMPZ.LT.0 ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( ( LDZ.LT.1 ) .OR. + $ ( ICOMPZ.GT.0 .AND. LDZ.LT.MAX( 1, N ) ) ) THEN + INFO = -6 + END IF +* + IF( INFO.EQ.0 ) THEN +* +* Compute the workspace requirements +* + SMLSIZ = ILAENV( 9, 'ZSTEDC', ' ', 0, 0, 0, 0 ) + IF( N.LE.1 .OR. ICOMPZ.EQ.0 ) THEN + LWMIN = 1 + LIWMIN = 1 + LRWMIN = 1 + ELSE IF( N.LE.SMLSIZ ) THEN + LWMIN = 1 + LIWMIN = 1 + LRWMIN = 2*( N - 1 ) + ELSE IF( ICOMPZ.EQ.1 ) THEN + LGN = INT( LOG( DBLE( N ) ) / LOG( TWO ) ) + IF( 2**LGN.LT.N ) + $ LGN = LGN + 1 + IF( 2**LGN.LT.N ) + $ LGN = LGN + 1 + LWMIN = N*N + LRWMIN = 1 + 3*N + 2*N*LGN + 4*N**2 + LIWMIN = 6 + 6*N + 5*N*LGN + ELSE IF( ICOMPZ.EQ.2 ) THEN + LWMIN = 1 + LRWMIN = 1 + 4*N + 2*N**2 + LIWMIN = 3 + 5*N + END IF + WORK( 1 ) = LWMIN + RWORK( 1 ) = LRWMIN + IWORK( 1 ) = LIWMIN +* + IF( LWORK.LT.LWMIN .AND. .NOT.LQUERY ) THEN + INFO = -8 + ELSE IF( LRWORK.LT.LRWMIN .AND. .NOT.LQUERY ) THEN + INFO = -10 + ELSE IF( LIWORK.LT.LIWMIN .AND. .NOT.LQUERY ) THEN + INFO = -12 + END IF + END IF +* + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'ZSTEDC', -INFO ) + RETURN + ELSE IF( LQUERY ) THEN + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 ) + $ RETURN + IF( N.EQ.1 ) THEN + IF( ICOMPZ.NE.0 ) + $ Z( 1, 1 ) = ONE + RETURN + END IF +* +* If the following conditional clause is removed, then the routine +* will use the Divide and Conquer routine to compute only the +* eigenvalues, which requires (3N + 3N**2) real workspace and +* (2 + 5N + 2N lg(N)) integer workspace. +* Since on many architectures DSTERF is much faster than any other +* algorithm for finding eigenvalues only, it is used here +* as the default. If the conditional clause is removed, then +* information on the size of workspace needs to be changed. +* +* If COMPZ = 'N', use DSTERF to compute the eigenvalues. +* + IF( ICOMPZ.EQ.0 ) THEN + CALL DSTERF( N, D, E, INFO ) + GO TO 70 + END IF +* +* If N is smaller than the minimum divide size (SMLSIZ+1), then +* solve the problem with another solver. +* + IF( N.LE.SMLSIZ ) THEN +* + CALL ZSTEQR( COMPZ, N, D, E, Z, LDZ, RWORK, INFO ) +* + ELSE +* +* If COMPZ = 'I', we simply call DSTEDC instead. +* + IF( ICOMPZ.EQ.2 ) THEN + CALL DLASET( 'Full', N, N, ZERO, ONE, RWORK, N ) + LL = N*N + 1 + CALL DSTEDC( 'I', N, D, E, RWORK, N, + $ RWORK( LL ), LRWORK-LL+1, IWORK, LIWORK, INFO ) + DO 20 J = 1, N + DO 10 I = 1, N + Z( I, J ) = RWORK( ( J-1 )*N+I ) + 10 CONTINUE + 20 CONTINUE + GO TO 70 + END IF +* +* From now on, only option left to be handled is COMPZ = 'V', +* i.e. ICOMPZ = 1. +* +* Scale. +* + ORGNRM = DLANST( 'M', N, D, E ) + IF( ORGNRM.EQ.ZERO ) + $ GO TO 70 +* + EPS = DLAMCH( 'Epsilon' ) +* + START = 1 +* +* while ( START <= N ) +* + 30 CONTINUE + IF( START.LE.N ) THEN +* +* Let FINISH be the position of the next subdiagonal entry +* such that E( FINISH ) <= TINY or FINISH = N if no such +* subdiagonal exists. The matrix identified by the elements +* between START and FINISH constitutes an independent +* sub-problem. +* + FINISH = START + 40 CONTINUE + IF( FINISH.LT.N ) THEN + TINY = EPS*SQRT( ABS( D( FINISH ) ) )* + $ SQRT( ABS( D( FINISH+1 ) ) ) + IF( ABS( E( FINISH ) ).GT.TINY ) THEN + FINISH = FINISH + 1 + GO TO 40 + END IF + END IF +* +* (Sub) Problem determined. Compute its size and solve it. +* + M = FINISH - START + 1 + IF( M.GT.SMLSIZ ) THEN +* +* Scale. +* + ORGNRM = DLANST( 'M', M, D( START ), E( START ) ) + CALL DLASCL( 'G', 0, 0, ORGNRM, ONE, M, 1, D( START ), M, + $ INFO ) + CALL DLASCL( 'G', 0, 0, ORGNRM, ONE, M-1, 1, E( START ), + $ M-1, INFO ) +* + CALL ZLAED0( N, M, D( START ), E( START ), Z( 1, START ), + $ LDZ, WORK, N, RWORK, IWORK, INFO ) + IF( INFO.GT.0 ) THEN + INFO = ( INFO / ( M+1 )+START-1 )*( N+1 ) + + $ MOD( INFO, ( M+1 ) ) + START - 1 + GO TO 70 + END IF +* +* Scale back. +* + CALL DLASCL( 'G', 0, 0, ONE, ORGNRM, M, 1, D( START ), M, + $ INFO ) +* + ELSE + CALL DSTEQR( 'I', M, D( START ), E( START ), RWORK, M, + $ RWORK( M*M+1 ), INFO ) + CALL ZLACRM( N, M, Z( 1, START ), LDZ, RWORK, M, WORK, N, + $ RWORK( M*M+1 ) ) + CALL ZLACPY( 'A', N, M, WORK, N, Z( 1, START ), LDZ ) + IF( INFO.GT.0 ) THEN + INFO = START*( N+1 ) + FINISH + GO TO 70 + END IF + END IF +* + START = FINISH + 1 + GO TO 30 + END IF +* +* endwhile +* +* +* Use Selection Sort to minimize swaps of eigenvectors +* + DO 60 II = 2, N + I = II - 1 + K = I + P = D( I ) + DO 50 J = II, N + IF( D( J ).LT.P ) THEN + K = J + P = D( J ) + END IF + 50 CONTINUE + IF( K.NE.I ) THEN + D( K ) = D( I ) + D( I ) = P + CALL ZSWAP( N, Z( 1, I ), 1, Z( 1, K ), 1 ) + END IF + 60 CONTINUE + END IF +* + 70 CONTINUE + WORK( 1 ) = LWMIN + RWORK( 1 ) = LRWMIN + IWORK( 1 ) = LIWMIN +* + RETURN +* +* End of ZSTEDC +* + END diff --git a/lib/linalg/zsteqr.f b/lib/linalg/zsteqr.f index ac47890685..47f4004e8d 100644 --- a/lib/linalg/zsteqr.f +++ b/lib/linalg/zsteqr.f @@ -125,17 +125,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERcomputational * * ===================================================================== SUBROUTINE ZSTEQR( COMPZ, N, D, E, Z, LDZ, WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER COMPZ diff --git a/lib/linalg/zswap.f b/lib/linalg/zswap.f index 6768d5e6e0..93f8fc52d0 100644 --- a/lib/linalg/zswap.f +++ b/lib/linalg/zswap.f @@ -65,8 +65,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level1 * *> \par Further Details: @@ -81,10 +79,9 @@ * ===================================================================== SUBROUTINE ZSWAP(N,ZX,INCX,ZY,INCY) * -* -- Reference BLAS level1 routine (version 3.7.0) -- +* -- Reference BLAS level1 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX,INCY,N @@ -126,4 +123,7 @@ END DO END IF RETURN +* +* End of ZSWAP +* END diff --git a/lib/linalg/ztpmv.f b/lib/linalg/ztpmv.f index 65aa2a0abc..363fd5a2ac 100644 --- a/lib/linalg/ztpmv.f +++ b/lib/linalg/ztpmv.f @@ -120,8 +120,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level2 * *> \par Further Details: @@ -142,10 +140,9 @@ * ===================================================================== SUBROUTINE ZTPMV(UPLO,TRANS,DIAG,N,AP,X,INCX) * -* -- Reference BLAS level2 routine (version 3.7.0) -- +* -- Reference BLAS level2 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX,N @@ -383,6 +380,6 @@ * RETURN * -* End of ZTPMV . +* End of ZTPMV * END diff --git a/lib/linalg/ztpsv.f b/lib/linalg/ztpsv.f index 538888424a..c6f24d0b27 100644 --- a/lib/linalg/ztpsv.f +++ b/lib/linalg/ztpsv.f @@ -123,8 +123,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level2 * *> \par Further Details: @@ -144,10 +142,9 @@ * ===================================================================== SUBROUTINE ZTPSV(UPLO,TRANS,DIAG,N,AP,X,INCX) * -* -- Reference BLAS level2 routine (version 3.7.0) -- +* -- Reference BLAS level2 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX,N @@ -385,6 +382,6 @@ * RETURN * -* End of ZTPSV . +* End of ZTPSV * END diff --git a/lib/linalg/ztptri.f b/lib/linalg/ztptri.f index 35388194c3..31284ad637 100644 --- a/lib/linalg/ztptri.f +++ b/lib/linalg/ztptri.f @@ -91,8 +91,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERcomputational * *> \par Further Details: @@ -117,10 +115,9 @@ * ===================================================================== SUBROUTINE ZTPTRI( UPLO, DIAG, N, AP, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER DIAG, UPLO diff --git a/lib/linalg/ztrmm.f b/lib/linalg/ztrmm.f index 0f445f52a7..c59c367cee 100644 --- a/lib/linalg/ztrmm.f +++ b/lib/linalg/ztrmm.f @@ -156,8 +156,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level3 * *> \par Further Details: @@ -177,10 +175,9 @@ * ===================================================================== SUBROUTINE ZTRMM(SIDE,UPLO,TRANSA,DIAG,M,N,ALPHA,A,LDA,B,LDB) * -* -- Reference BLAS level3 routine (version 3.7.0) -- +* -- Reference BLAS level3 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. COMPLEX*16 ALPHA @@ -447,6 +444,6 @@ * RETURN * -* End of ZTRMM . +* End of ZTRMM * END diff --git a/lib/linalg/ztrmv.f b/lib/linalg/ztrmv.f index 52d1ae6799..e8314facb7 100644 --- a/lib/linalg/ztrmv.f +++ b/lib/linalg/ztrmv.f @@ -125,8 +125,6 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16_blas_level2 * *> \par Further Details: @@ -147,10 +145,9 @@ * ===================================================================== SUBROUTINE ZTRMV(UPLO,TRANS,DIAG,N,A,LDA,X,INCX) * -* -- Reference BLAS level2 routine (version 3.7.0) -- +* -- Reference BLAS level2 routine -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INCX,LDA,N @@ -368,6 +365,6 @@ * RETURN * -* End of ZTRMV . +* End of ZTRMV * END diff --git a/lib/linalg/zung2l.f b/lib/linalg/zung2l.f index 1a48c4d6bc..add5cb946b 100644 --- a/lib/linalg/zung2l.f +++ b/lib/linalg/zung2l.f @@ -107,17 +107,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERcomputational * * ===================================================================== SUBROUTINE ZUNG2L( M, N, K, A, LDA, TAU, WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, K, LDA, M, N diff --git a/lib/linalg/zung2r.f b/lib/linalg/zung2r.f index 4a3fed0f0d..2823b7ebdd 100644 --- a/lib/linalg/zung2r.f +++ b/lib/linalg/zung2r.f @@ -107,17 +107,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERcomputational * * ===================================================================== SUBROUTINE ZUNG2R( M, N, K, A, LDA, TAU, WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, K, LDA, M, N diff --git a/lib/linalg/zungl2.f b/lib/linalg/zungl2.f index 0774cc4405..e7a0b59603 100644 --- a/lib/linalg/zungl2.f +++ b/lib/linalg/zungl2.f @@ -106,17 +106,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERcomputational * * ===================================================================== SUBROUTINE ZUNGL2( M, N, K, A, LDA, TAU, WORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, K, LDA, M, N diff --git a/lib/linalg/zungql.f b/lib/linalg/zungql.f index c63a47db56..1804ca65ff 100644 --- a/lib/linalg/zungql.f +++ b/lib/linalg/zungql.f @@ -121,17 +121,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERcomputational * * ===================================================================== SUBROUTINE ZUNGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, K, LDA, LWORK, M, N diff --git a/lib/linalg/zungqr.f b/lib/linalg/zungqr.f index 5f95b64e88..b3f2c4507f 100644 --- a/lib/linalg/zungqr.f +++ b/lib/linalg/zungqr.f @@ -121,17 +121,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERcomputational * * ===================================================================== SUBROUTINE ZUNGQR( M, N, K, A, LDA, TAU, WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. INTEGER INFO, K, LDA, LWORK, M, N diff --git a/lib/linalg/zungtr.f b/lib/linalg/zungtr.f index 728854332f..01e100a8cd 100644 --- a/lib/linalg/zungtr.f +++ b/lib/linalg/zungtr.f @@ -116,17 +116,14 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * -*> \date December 2016 -* *> \ingroup complex16OTHERcomputational * * ===================================================================== SUBROUTINE ZUNGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO ) * -* -- LAPACK computational routine (version 3.7.0) -- +* -- LAPACK computational routine -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- -* December 2016 * * .. Scalar Arguments .. CHARACTER UPLO diff --git a/lib/linalg/zunm2l.f b/lib/linalg/zunm2l.f new file mode 100644 index 0000000000..48c2dbfc0c --- /dev/null +++ b/lib/linalg/zunm2l.f @@ -0,0 +1,278 @@ +*> \brief \b ZUNM2L multiplies a general matrix by the unitary matrix from a QL factorization determined by cgeqlf (unblocked algorithm). +* +* =========== DOCUMENTATION =========== +* +* Online html documentation available at +* http://www.netlib.org/lapack/explore-html/ +* +*> \htmlonly +*> Download ZUNM2L + dependencies +*> +*> [TGZ] +*> +*> [ZIP] +*> +*> [TXT] +*> \endhtmlonly +* +* Definition: +* =========== +* +* SUBROUTINE ZUNM2L( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, +* WORK, INFO ) +* +* .. Scalar Arguments .. +* CHARACTER SIDE, TRANS +* INTEGER INFO, K, LDA, LDC, M, N +* .. +* .. Array Arguments .. +* COMPLEX*16 A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * ) +* .. +* +* +*> \par Purpose: +* ============= +*> +*> \verbatim +*> +*> ZUNM2L overwrites the general complex m-by-n matrix C with +*> +*> Q * C if SIDE = 'L' and TRANS = 'N', or +*> +*> Q**H* C if SIDE = 'L' and TRANS = 'C', or +*> +*> C * Q if SIDE = 'R' and TRANS = 'N', or +*> +*> C * Q**H if SIDE = 'R' and TRANS = 'C', +*> +*> where Q is a complex unitary matrix defined as the product of k +*> elementary reflectors +*> +*> Q = H(k) . . . H(2) H(1) +*> +*> as returned by ZGEQLF. Q is of order m if SIDE = 'L' and of order n +*> if SIDE = 'R'. +*> \endverbatim +* +* Arguments: +* ========== +* +*> \param[in] SIDE +*> \verbatim +*> SIDE is CHARACTER*1 +*> = 'L': apply Q or Q**H from the Left +*> = 'R': apply Q or Q**H from the Right +*> \endverbatim +*> +*> \param[in] TRANS +*> \verbatim +*> TRANS is CHARACTER*1 +*> = 'N': apply Q (No transpose) +*> = 'C': apply Q**H (Conjugate transpose) +*> \endverbatim +*> +*> \param[in] M +*> \verbatim +*> M is INTEGER +*> The number of rows of the matrix C. M >= 0. +*> \endverbatim +*> +*> \param[in] N +*> \verbatim +*> N is INTEGER +*> The number of columns of the matrix C. N >= 0. +*> \endverbatim +*> +*> \param[in] K +*> \verbatim +*> K is INTEGER +*> The number of elementary reflectors whose product defines +*> the matrix Q. +*> If SIDE = 'L', M >= K >= 0; +*> if SIDE = 'R', N >= K >= 0. +*> \endverbatim +*> +*> \param[in] A +*> \verbatim +*> A is COMPLEX*16 array, dimension (LDA,K) +*> The i-th column must contain the vector which defines the +*> elementary reflector H(i), for i = 1,2,...,k, as returned by +*> ZGEQLF in the last k columns of its array argument A. +*> A is modified by the routine but restored on exit. +*> \endverbatim +*> +*> \param[in] LDA +*> \verbatim +*> LDA is INTEGER +*> The leading dimension of the array A. +*> If SIDE = 'L', LDA >= max(1,M); +*> if SIDE = 'R', LDA >= max(1,N). +*> \endverbatim +*> +*> \param[in] TAU +*> \verbatim +*> TAU is COMPLEX*16 array, dimension (K) +*> TAU(i) must contain the scalar factor of the elementary +*> reflector H(i), as returned by ZGEQLF. +*> \endverbatim +*> +*> \param[in,out] C +*> \verbatim +*> C is COMPLEX*16 array, dimension (LDC,N) +*> On entry, the m-by-n matrix C. +*> On exit, C is overwritten by Q*C or Q**H*C or C*Q**H or C*Q. +*> \endverbatim +*> +*> \param[in] LDC +*> \verbatim +*> LDC is INTEGER +*> The leading dimension of the array C. LDC >= max(1,M). +*> \endverbatim +*> +*> \param[out] WORK +*> \verbatim +*> WORK is COMPLEX*16 array, dimension +*> (N) if SIDE = 'L', +*> (M) if SIDE = 'R' +*> \endverbatim +*> +*> \param[out] INFO +*> \verbatim +*> INFO is INTEGER +*> = 0: successful exit +*> < 0: if INFO = -i, the i-th argument had an illegal value +*> \endverbatim +* +* Authors: +* ======== +* +*> \author Univ. of Tennessee +*> \author Univ. of California Berkeley +*> \author Univ. of Colorado Denver +*> \author NAG Ltd. +* +*> \ingroup complex16OTHERcomputational +* +* ===================================================================== + SUBROUTINE ZUNM2L( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, + $ WORK, INFO ) +* +* -- LAPACK computational routine -- +* -- LAPACK is a software package provided by Univ. of Tennessee, -- +* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- +* +* .. Scalar Arguments .. + CHARACTER SIDE, TRANS + INTEGER INFO, K, LDA, LDC, M, N +* .. +* .. Array Arguments .. + COMPLEX*16 A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * ) +* .. +* +* ===================================================================== +* +* .. Parameters .. + COMPLEX*16 ONE + PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ) ) +* .. +* .. Local Scalars .. + LOGICAL LEFT, NOTRAN + INTEGER I, I1, I2, I3, MI, NI, NQ + COMPLEX*16 AII, TAUI +* .. +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. +* .. External Subroutines .. + EXTERNAL XERBLA, ZLARF +* .. +* .. Intrinsic Functions .. + INTRINSIC DCONJG, MAX +* .. +* .. Executable Statements .. +* +* Test the input arguments +* + INFO = 0 + LEFT = LSAME( SIDE, 'L' ) + NOTRAN = LSAME( TRANS, 'N' ) +* +* NQ is the order of Q +* + IF( LEFT ) THEN + NQ = M + ELSE + NQ = N + END IF + IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN + INFO = -1 + ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'C' ) ) THEN + INFO = -2 + ELSE IF( M.LT.0 ) THEN + INFO = -3 + ELSE IF( N.LT.0 ) THEN + INFO = -4 + ELSE IF( K.LT.0 .OR. K.GT.NQ ) THEN + INFO = -5 + ELSE IF( LDA.LT.MAX( 1, NQ ) ) THEN + INFO = -7 + ELSE IF( LDC.LT.MAX( 1, M ) ) THEN + INFO = -10 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'ZUNM2L', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 .OR. K.EQ.0 ) + $ RETURN +* + IF( ( LEFT .AND. NOTRAN .OR. .NOT.LEFT .AND. .NOT.NOTRAN ) ) THEN + I1 = 1 + I2 = K + I3 = 1 + ELSE + I1 = K + I2 = 1 + I3 = -1 + END IF +* + IF( LEFT ) THEN + NI = N + ELSE + MI = M + END IF +* + DO 10 I = I1, I2, I3 + IF( LEFT ) THEN +* +* H(i) or H(i)**H is applied to C(1:m-k+i,1:n) +* + MI = M - K + I + ELSE +* +* H(i) or H(i)**H is applied to C(1:m,1:n-k+i) +* + NI = N - K + I + END IF +* +* Apply H(i) or H(i)**H +* + IF( NOTRAN ) THEN + TAUI = TAU( I ) + ELSE + TAUI = DCONJG( TAU( I ) ) + END IF + AII = A( NQ-K+I, I ) + A( NQ-K+I, I ) = ONE + CALL ZLARF( SIDE, MI, NI, A( 1, I ), 1, TAUI, C, LDC, WORK ) + A( NQ-K+I, I ) = AII + 10 CONTINUE + RETURN +* +* End of ZUNM2L +* + END diff --git a/lib/linalg/zunm2r.f b/lib/linalg/zunm2r.f new file mode 100644 index 0000000000..aec5a8bcae --- /dev/null +++ b/lib/linalg/zunm2r.f @@ -0,0 +1,283 @@ +*> \brief \b ZUNM2R multiplies a general matrix by the unitary matrix from a QR factorization determined by cgeqrf (unblocked algorithm). +* +* =========== DOCUMENTATION =========== +* +* Online html documentation available at +* http://www.netlib.org/lapack/explore-html/ +* +*> \htmlonly +*> Download ZUNM2R + dependencies +*> +*> [TGZ] +*> +*> [ZIP] +*> +*> [TXT] +*> \endhtmlonly +* +* Definition: +* =========== +* +* SUBROUTINE ZUNM2R( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, +* WORK, INFO ) +* +* .. Scalar Arguments .. +* CHARACTER SIDE, TRANS +* INTEGER INFO, K, LDA, LDC, M, N +* .. +* .. Array Arguments .. +* COMPLEX*16 A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * ) +* .. +* +* +*> \par Purpose: +* ============= +*> +*> \verbatim +*> +*> ZUNM2R overwrites the general complex m-by-n matrix C with +*> +*> Q * C if SIDE = 'L' and TRANS = 'N', or +*> +*> Q**H* C if SIDE = 'L' and TRANS = 'C', or +*> +*> C * Q if SIDE = 'R' and TRANS = 'N', or +*> +*> C * Q**H if SIDE = 'R' and TRANS = 'C', +*> +*> where Q is a complex unitary matrix defined as the product of k +*> elementary reflectors +*> +*> Q = H(1) H(2) . . . H(k) +*> +*> as returned by ZGEQRF. Q is of order m if SIDE = 'L' and of order n +*> if SIDE = 'R'. +*> \endverbatim +* +* Arguments: +* ========== +* +*> \param[in] SIDE +*> \verbatim +*> SIDE is CHARACTER*1 +*> = 'L': apply Q or Q**H from the Left +*> = 'R': apply Q or Q**H from the Right +*> \endverbatim +*> +*> \param[in] TRANS +*> \verbatim +*> TRANS is CHARACTER*1 +*> = 'N': apply Q (No transpose) +*> = 'C': apply Q**H (Conjugate transpose) +*> \endverbatim +*> +*> \param[in] M +*> \verbatim +*> M is INTEGER +*> The number of rows of the matrix C. M >= 0. +*> \endverbatim +*> +*> \param[in] N +*> \verbatim +*> N is INTEGER +*> The number of columns of the matrix C. N >= 0. +*> \endverbatim +*> +*> \param[in] K +*> \verbatim +*> K is INTEGER +*> The number of elementary reflectors whose product defines +*> the matrix Q. +*> If SIDE = 'L', M >= K >= 0; +*> if SIDE = 'R', N >= K >= 0. +*> \endverbatim +*> +*> \param[in] A +*> \verbatim +*> A is COMPLEX*16 array, dimension (LDA,K) +*> The i-th column must contain the vector which defines the +*> elementary reflector H(i), for i = 1,2,...,k, as returned by +*> ZGEQRF in the first k columns of its array argument A. +*> A is modified by the routine but restored on exit. +*> \endverbatim +*> +*> \param[in] LDA +*> \verbatim +*> LDA is INTEGER +*> The leading dimension of the array A. +*> If SIDE = 'L', LDA >= max(1,M); +*> if SIDE = 'R', LDA >= max(1,N). +*> \endverbatim +*> +*> \param[in] TAU +*> \verbatim +*> TAU is COMPLEX*16 array, dimension (K) +*> TAU(i) must contain the scalar factor of the elementary +*> reflector H(i), as returned by ZGEQRF. +*> \endverbatim +*> +*> \param[in,out] C +*> \verbatim +*> C is COMPLEX*16 array, dimension (LDC,N) +*> On entry, the m-by-n matrix C. +*> On exit, C is overwritten by Q*C or Q**H*C or C*Q**H or C*Q. +*> \endverbatim +*> +*> \param[in] LDC +*> \verbatim +*> LDC is INTEGER +*> The leading dimension of the array C. LDC >= max(1,M). +*> \endverbatim +*> +*> \param[out] WORK +*> \verbatim +*> WORK is COMPLEX*16 array, dimension +*> (N) if SIDE = 'L', +*> (M) if SIDE = 'R' +*> \endverbatim +*> +*> \param[out] INFO +*> \verbatim +*> INFO is INTEGER +*> = 0: successful exit +*> < 0: if INFO = -i, the i-th argument had an illegal value +*> \endverbatim +* +* Authors: +* ======== +* +*> \author Univ. of Tennessee +*> \author Univ. of California Berkeley +*> \author Univ. of Colorado Denver +*> \author NAG Ltd. +* +*> \ingroup complex16OTHERcomputational +* +* ===================================================================== + SUBROUTINE ZUNM2R( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, + $ WORK, INFO ) +* +* -- LAPACK computational routine -- +* -- LAPACK is a software package provided by Univ. of Tennessee, -- +* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- +* +* .. Scalar Arguments .. + CHARACTER SIDE, TRANS + INTEGER INFO, K, LDA, LDC, M, N +* .. +* .. Array Arguments .. + COMPLEX*16 A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * ) +* .. +* +* ===================================================================== +* +* .. Parameters .. + COMPLEX*16 ONE + PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ) ) +* .. +* .. Local Scalars .. + LOGICAL LEFT, NOTRAN + INTEGER I, I1, I2, I3, IC, JC, MI, NI, NQ + COMPLEX*16 AII, TAUI +* .. +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. +* .. External Subroutines .. + EXTERNAL XERBLA, ZLARF +* .. +* .. Intrinsic Functions .. + INTRINSIC DCONJG, MAX +* .. +* .. Executable Statements .. +* +* Test the input arguments +* + INFO = 0 + LEFT = LSAME( SIDE, 'L' ) + NOTRAN = LSAME( TRANS, 'N' ) +* +* NQ is the order of Q +* + IF( LEFT ) THEN + NQ = M + ELSE + NQ = N + END IF + IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN + INFO = -1 + ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'C' ) ) THEN + INFO = -2 + ELSE IF( M.LT.0 ) THEN + INFO = -3 + ELSE IF( N.LT.0 ) THEN + INFO = -4 + ELSE IF( K.LT.0 .OR. K.GT.NQ ) THEN + INFO = -5 + ELSE IF( LDA.LT.MAX( 1, NQ ) ) THEN + INFO = -7 + ELSE IF( LDC.LT.MAX( 1, M ) ) THEN + INFO = -10 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'ZUNM2R', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 .OR. K.EQ.0 ) + $ RETURN +* + IF( ( LEFT .AND. .NOT.NOTRAN .OR. .NOT.LEFT .AND. NOTRAN ) ) THEN + I1 = 1 + I2 = K + I3 = 1 + ELSE + I1 = K + I2 = 1 + I3 = -1 + END IF +* + IF( LEFT ) THEN + NI = N + JC = 1 + ELSE + MI = M + IC = 1 + END IF +* + DO 10 I = I1, I2, I3 + IF( LEFT ) THEN +* +* H(i) or H(i)**H is applied to C(i:m,1:n) +* + MI = M - I + 1 + IC = I + ELSE +* +* H(i) or H(i)**H is applied to C(1:m,i:n) +* + NI = N - I + 1 + JC = I + END IF +* +* Apply H(i) or H(i)**H +* + IF( NOTRAN ) THEN + TAUI = TAU( I ) + ELSE + TAUI = DCONJG( TAU( I ) ) + END IF + AII = A( I, I ) + A( I, I ) = ONE + CALL ZLARF( SIDE, MI, NI, A( I, I ), 1, TAUI, C( IC, JC ), LDC, + $ WORK ) + A( I, I ) = AII + 10 CONTINUE + RETURN +* +* End of ZUNM2R +* + END diff --git a/lib/linalg/zunmql.f b/lib/linalg/zunmql.f new file mode 100644 index 0000000000..06353a0c75 --- /dev/null +++ b/lib/linalg/zunmql.f @@ -0,0 +1,336 @@ +*> \brief \b ZUNMQL +* +* =========== DOCUMENTATION =========== +* +* Online html documentation available at +* http://www.netlib.org/lapack/explore-html/ +* +*> \htmlonly +*> Download ZUNMQL + dependencies +*> +*> [TGZ] +*> +*> [ZIP] +*> +*> [TXT] +*> \endhtmlonly +* +* Definition: +* =========== +* +* SUBROUTINE ZUNMQL( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, +* WORK, LWORK, INFO ) +* +* .. Scalar Arguments .. +* CHARACTER SIDE, TRANS +* INTEGER INFO, K, LDA, LDC, LWORK, M, N +* .. +* .. Array Arguments .. +* COMPLEX*16 A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * ) +* .. +* +* +*> \par Purpose: +* ============= +*> +*> \verbatim +*> +*> ZUNMQL overwrites the general complex M-by-N matrix C with +*> +*> SIDE = 'L' SIDE = 'R' +*> TRANS = 'N': Q * C C * Q +*> TRANS = 'C': Q**H * C C * Q**H +*> +*> where Q is a complex unitary matrix defined as the product of k +*> elementary reflectors +*> +*> Q = H(k) . . . H(2) H(1) +*> +*> as returned by ZGEQLF. Q is of order M if SIDE = 'L' and of order N +*> if SIDE = 'R'. +*> \endverbatim +* +* Arguments: +* ========== +* +*> \param[in] SIDE +*> \verbatim +*> SIDE is CHARACTER*1 +*> = 'L': apply Q or Q**H from the Left; +*> = 'R': apply Q or Q**H from the Right. +*> \endverbatim +*> +*> \param[in] TRANS +*> \verbatim +*> TRANS is CHARACTER*1 +*> = 'N': No transpose, apply Q; +*> = 'C': Conjugate transpose, apply Q**H. +*> \endverbatim +*> +*> \param[in] M +*> \verbatim +*> M is INTEGER +*> The number of rows of the matrix C. M >= 0. +*> \endverbatim +*> +*> \param[in] N +*> \verbatim +*> N is INTEGER +*> The number of columns of the matrix C. N >= 0. +*> \endverbatim +*> +*> \param[in] K +*> \verbatim +*> K is INTEGER +*> The number of elementary reflectors whose product defines +*> the matrix Q. +*> If SIDE = 'L', M >= K >= 0; +*> if SIDE = 'R', N >= K >= 0. +*> \endverbatim +*> +*> \param[in] A +*> \verbatim +*> A is COMPLEX*16 array, dimension (LDA,K) +*> The i-th column must contain the vector which defines the +*> elementary reflector H(i), for i = 1,2,...,k, as returned by +*> ZGEQLF in the last k columns of its array argument A. +*> \endverbatim +*> +*> \param[in] LDA +*> \verbatim +*> LDA is INTEGER +*> The leading dimension of the array A. +*> If SIDE = 'L', LDA >= max(1,M); +*> if SIDE = 'R', LDA >= max(1,N). +*> \endverbatim +*> +*> \param[in] TAU +*> \verbatim +*> TAU is COMPLEX*16 array, dimension (K) +*> TAU(i) must contain the scalar factor of the elementary +*> reflector H(i), as returned by ZGEQLF. +*> \endverbatim +*> +*> \param[in,out] C +*> \verbatim +*> C is COMPLEX*16 array, dimension (LDC,N) +*> On entry, the M-by-N matrix C. +*> On exit, C is overwritten by Q*C or Q**H*C or C*Q**H or C*Q. +*> \endverbatim +*> +*> \param[in] LDC +*> \verbatim +*> LDC is INTEGER +*> The leading dimension of the array C. LDC >= max(1,M). +*> \endverbatim +*> +*> \param[out] WORK +*> \verbatim +*> WORK is COMPLEX*16 array, dimension (MAX(1,LWORK)) +*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK. +*> \endverbatim +*> +*> \param[in] LWORK +*> \verbatim +*> LWORK is INTEGER +*> The dimension of the array WORK. +*> If SIDE = 'L', LWORK >= max(1,N); +*> if SIDE = 'R', LWORK >= max(1,M). +*> For good performance, LWORK should generally be larger. +*> +*> If LWORK = -1, then a workspace query is assumed; the routine +*> only calculates the optimal size of the WORK array, returns +*> this value as the first entry of the WORK array, and no error +*> message related to LWORK is issued by XERBLA. +*> \endverbatim +*> +*> \param[out] INFO +*> \verbatim +*> INFO is INTEGER +*> = 0: successful exit +*> < 0: if INFO = -i, the i-th argument had an illegal value +*> \endverbatim +* +* Authors: +* ======== +* +*> \author Univ. of Tennessee +*> \author Univ. of California Berkeley +*> \author Univ. of Colorado Denver +*> \author NAG Ltd. +* +*> \ingroup complex16OTHERcomputational +* +* ===================================================================== + SUBROUTINE ZUNMQL( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, + $ WORK, LWORK, INFO ) +* +* -- LAPACK computational routine -- +* -- LAPACK is a software package provided by Univ. of Tennessee, -- +* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- +* +* .. Scalar Arguments .. + CHARACTER SIDE, TRANS + INTEGER INFO, K, LDA, LDC, LWORK, M, N +* .. +* .. Array Arguments .. + COMPLEX*16 A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * ) +* .. +* +* ===================================================================== +* +* .. Parameters .. + INTEGER NBMAX, LDT, TSIZE + PARAMETER ( NBMAX = 64, LDT = NBMAX+1, + $ TSIZE = LDT*NBMAX ) +* .. +* .. Local Scalars .. + LOGICAL LEFT, LQUERY, NOTRAN + INTEGER I, I1, I2, I3, IB, IINFO, IWT, LDWORK, LWKOPT, + $ MI, NB, NBMIN, NI, NQ, NW +* .. +* .. External Functions .. + LOGICAL LSAME + INTEGER ILAENV + EXTERNAL LSAME, ILAENV +* .. +* .. External Subroutines .. + EXTERNAL XERBLA, ZLARFB, ZLARFT, ZUNM2L +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, MIN +* .. +* .. Executable Statements .. +* +* Test the input arguments +* + INFO = 0 + LEFT = LSAME( SIDE, 'L' ) + NOTRAN = LSAME( TRANS, 'N' ) + LQUERY = ( LWORK.EQ.-1 ) +* +* NQ is the order of Q and NW is the minimum dimension of WORK +* + IF( LEFT ) THEN + NQ = M + NW = MAX( 1, N ) + ELSE + NQ = N + NW = MAX( 1, M ) + END IF + IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN + INFO = -1 + ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'C' ) ) THEN + INFO = -2 + ELSE IF( M.LT.0 ) THEN + INFO = -3 + ELSE IF( N.LT.0 ) THEN + INFO = -4 + ELSE IF( K.LT.0 .OR. K.GT.NQ ) THEN + INFO = -5 + ELSE IF( LDA.LT.MAX( 1, NQ ) ) THEN + INFO = -7 + ELSE IF( LDC.LT.MAX( 1, M ) ) THEN + INFO = -10 + ELSE IF( LWORK.LT.NW .AND. .NOT.LQUERY ) THEN + INFO = -12 + END IF +* + IF( INFO.EQ.0 ) THEN +* +* Compute the workspace requirements +* + IF( M.EQ.0 .OR. N.EQ.0 ) THEN + LWKOPT = 1 + ELSE + NB = MIN( NBMAX, ILAENV( 1, 'ZUNMQL', SIDE // TRANS, M, N, + $ K, -1 ) ) + LWKOPT = NW*NB + TSIZE + END IF + WORK( 1 ) = LWKOPT + END IF +* + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'ZUNMQL', -INFO ) + RETURN + ELSE IF( LQUERY ) THEN + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 ) THEN + RETURN + END IF +* + NBMIN = 2 + LDWORK = NW + IF( NB.GT.1 .AND. NB.LT.K ) THEN + IF( LWORK.LT.LWKOPT ) THEN + NB = (LWORK-TSIZE) / LDWORK + NBMIN = MAX( 2, ILAENV( 2, 'ZUNMQL', SIDE // TRANS, M, N, K, + $ -1 ) ) + END IF + END IF +* + IF( NB.LT.NBMIN .OR. NB.GE.K ) THEN +* +* Use unblocked code +* + CALL ZUNM2L( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, WORK, + $ IINFO ) + ELSE +* +* Use blocked code +* + IWT = 1 + NW*NB + IF( ( LEFT .AND. NOTRAN ) .OR. + $ ( .NOT.LEFT .AND. .NOT.NOTRAN ) ) THEN + I1 = 1 + I2 = K + I3 = NB + ELSE + I1 = ( ( K-1 ) / NB )*NB + 1 + I2 = 1 + I3 = -NB + END IF +* + IF( LEFT ) THEN + NI = N + ELSE + MI = M + END IF +* + DO 10 I = I1, I2, I3 + IB = MIN( NB, K-I+1 ) +* +* Form the triangular factor of the block reflector +* H = H(i+ib-1) . . . H(i+1) H(i) +* + CALL ZLARFT( 'Backward', 'Columnwise', NQ-K+I+IB-1, IB, + $ A( 1, I ), LDA, TAU( I ), WORK( IWT ), LDT ) + IF( LEFT ) THEN +* +* H or H**H is applied to C(1:m-k+i+ib-1,1:n) +* + MI = M - K + I + IB - 1 + ELSE +* +* H or H**H is applied to C(1:m,1:n-k+i+ib-1) +* + NI = N - K + I + IB - 1 + END IF +* +* Apply H or H**H +* + CALL ZLARFB( SIDE, TRANS, 'Backward', 'Columnwise', MI, NI, + $ IB, A( 1, I ), LDA, WORK( IWT ), LDT, C, LDC, + $ WORK, LDWORK ) + 10 CONTINUE + END IF + WORK( 1 ) = LWKOPT + RETURN +* +* End of ZUNMQL +* + END diff --git a/lib/linalg/zunmqr.f b/lib/linalg/zunmqr.f new file mode 100644 index 0000000000..2ae205f4fd --- /dev/null +++ b/lib/linalg/zunmqr.f @@ -0,0 +1,337 @@ +*> \brief \b ZUNMQR +* +* =========== DOCUMENTATION =========== +* +* Online html documentation available at +* http://www.netlib.org/lapack/explore-html/ +* +*> \htmlonly +*> Download ZUNMQR + dependencies +*> +*> [TGZ] +*> +*> [ZIP] +*> +*> [TXT] +*> \endhtmlonly +* +* Definition: +* =========== +* +* SUBROUTINE ZUNMQR( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, +* WORK, LWORK, INFO ) +* +* .. Scalar Arguments .. +* CHARACTER SIDE, TRANS +* INTEGER INFO, K, LDA, LDC, LWORK, M, N +* .. +* .. Array Arguments .. +* COMPLEX*16 A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * ) +* .. +* +* +*> \par Purpose: +* ============= +*> +*> \verbatim +*> +*> ZUNMQR overwrites the general complex M-by-N matrix C with +*> +*> SIDE = 'L' SIDE = 'R' +*> TRANS = 'N': Q * C C * Q +*> TRANS = 'C': Q**H * C C * Q**H +*> +*> where Q is a complex unitary matrix defined as the product of k +*> elementary reflectors +*> +*> Q = H(1) H(2) . . . H(k) +*> +*> as returned by ZGEQRF. Q is of order M if SIDE = 'L' and of order N +*> if SIDE = 'R'. +*> \endverbatim +* +* Arguments: +* ========== +* +*> \param[in] SIDE +*> \verbatim +*> SIDE is CHARACTER*1 +*> = 'L': apply Q or Q**H from the Left; +*> = 'R': apply Q or Q**H from the Right. +*> \endverbatim +*> +*> \param[in] TRANS +*> \verbatim +*> TRANS is CHARACTER*1 +*> = 'N': No transpose, apply Q; +*> = 'C': Conjugate transpose, apply Q**H. +*> \endverbatim +*> +*> \param[in] M +*> \verbatim +*> M is INTEGER +*> The number of rows of the matrix C. M >= 0. +*> \endverbatim +*> +*> \param[in] N +*> \verbatim +*> N is INTEGER +*> The number of columns of the matrix C. N >= 0. +*> \endverbatim +*> +*> \param[in] K +*> \verbatim +*> K is INTEGER +*> The number of elementary reflectors whose product defines +*> the matrix Q. +*> If SIDE = 'L', M >= K >= 0; +*> if SIDE = 'R', N >= K >= 0. +*> \endverbatim +*> +*> \param[in] A +*> \verbatim +*> A is COMPLEX*16 array, dimension (LDA,K) +*> The i-th column must contain the vector which defines the +*> elementary reflector H(i), for i = 1,2,...,k, as returned by +*> ZGEQRF in the first k columns of its array argument A. +*> \endverbatim +*> +*> \param[in] LDA +*> \verbatim +*> LDA is INTEGER +*> The leading dimension of the array A. +*> If SIDE = 'L', LDA >= max(1,M); +*> if SIDE = 'R', LDA >= max(1,N). +*> \endverbatim +*> +*> \param[in] TAU +*> \verbatim +*> TAU is COMPLEX*16 array, dimension (K) +*> TAU(i) must contain the scalar factor of the elementary +*> reflector H(i), as returned by ZGEQRF. +*> \endverbatim +*> +*> \param[in,out] C +*> \verbatim +*> C is COMPLEX*16 array, dimension (LDC,N) +*> On entry, the M-by-N matrix C. +*> On exit, C is overwritten by Q*C or Q**H*C or C*Q**H or C*Q. +*> \endverbatim +*> +*> \param[in] LDC +*> \verbatim +*> LDC is INTEGER +*> The leading dimension of the array C. LDC >= max(1,M). +*> \endverbatim +*> +*> \param[out] WORK +*> \verbatim +*> WORK is COMPLEX*16 array, dimension (MAX(1,LWORK)) +*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK. +*> \endverbatim +*> +*> \param[in] LWORK +*> \verbatim +*> LWORK is INTEGER +*> The dimension of the array WORK. +*> If SIDE = 'L', LWORK >= max(1,N); +*> if SIDE = 'R', LWORK >= max(1,M). +*> For good performance, LWORK should generally be larger. +*> +*> If LWORK = -1, then a workspace query is assumed; the routine +*> only calculates the optimal size of the WORK array, returns +*> this value as the first entry of the WORK array, and no error +*> message related to LWORK is issued by XERBLA. +*> \endverbatim +*> +*> \param[out] INFO +*> \verbatim +*> INFO is INTEGER +*> = 0: successful exit +*> < 0: if INFO = -i, the i-th argument had an illegal value +*> \endverbatim +* +* Authors: +* ======== +* +*> \author Univ. of Tennessee +*> \author Univ. of California Berkeley +*> \author Univ. of Colorado Denver +*> \author NAG Ltd. +* +*> \ingroup complex16OTHERcomputational +* +* ===================================================================== + SUBROUTINE ZUNMQR( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, + $ WORK, LWORK, INFO ) +* +* -- LAPACK computational routine -- +* -- LAPACK is a software package provided by Univ. of Tennessee, -- +* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- +* +* .. Scalar Arguments .. + CHARACTER SIDE, TRANS + INTEGER INFO, K, LDA, LDC, LWORK, M, N +* .. +* .. Array Arguments .. + COMPLEX*16 A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * ) +* .. +* +* ===================================================================== +* +* .. Parameters .. + INTEGER NBMAX, LDT, TSIZE + PARAMETER ( NBMAX = 64, LDT = NBMAX+1, + $ TSIZE = LDT*NBMAX ) +* .. +* .. Local Scalars .. + LOGICAL LEFT, LQUERY, NOTRAN + INTEGER I, I1, I2, I3, IB, IC, IINFO, IWT, JC, LDWORK, + $ LWKOPT, MI, NB, NBMIN, NI, NQ, NW +* .. +* .. External Functions .. + LOGICAL LSAME + INTEGER ILAENV + EXTERNAL LSAME, ILAENV +* .. +* .. External Subroutines .. + EXTERNAL XERBLA, ZLARFB, ZLARFT, ZUNM2R +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, MIN +* .. +* .. Executable Statements .. +* +* Test the input arguments +* + INFO = 0 + LEFT = LSAME( SIDE, 'L' ) + NOTRAN = LSAME( TRANS, 'N' ) + LQUERY = ( LWORK.EQ.-1 ) +* +* NQ is the order of Q and NW is the minimum dimension of WORK +* + IF( LEFT ) THEN + NQ = M + NW = MAX( 1, N ) + ELSE + NQ = N + NW = MAX( 1, M ) + END IF + IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN + INFO = -1 + ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'C' ) ) THEN + INFO = -2 + ELSE IF( M.LT.0 ) THEN + INFO = -3 + ELSE IF( N.LT.0 ) THEN + INFO = -4 + ELSE IF( K.LT.0 .OR. K.GT.NQ ) THEN + INFO = -5 + ELSE IF( LDA.LT.MAX( 1, NQ ) ) THEN + INFO = -7 + ELSE IF( LDC.LT.MAX( 1, M ) ) THEN + INFO = -10 + ELSE IF( LWORK.LT.NW .AND. .NOT.LQUERY ) THEN + INFO = -12 + END IF +* + IF( INFO.EQ.0 ) THEN +* +* Compute the workspace requirements +* + NB = MIN( NBMAX, ILAENV( 1, 'ZUNMQR', SIDE // TRANS, M, N, K, + $ -1 ) ) + LWKOPT = NW*NB + TSIZE + WORK( 1 ) = LWKOPT + END IF +* + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'ZUNMQR', -INFO ) + RETURN + ELSE IF( LQUERY ) THEN + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 .OR. K.EQ.0 ) THEN + WORK( 1 ) = 1 + RETURN + END IF +* + NBMIN = 2 + LDWORK = NW + IF( NB.GT.1 .AND. NB.LT.K ) THEN + IF( LWORK.LT.LWKOPT ) THEN + NB = (LWORK-TSIZE) / LDWORK + NBMIN = MAX( 2, ILAENV( 2, 'ZUNMQR', SIDE // TRANS, M, N, K, + $ -1 ) ) + END IF + END IF +* + IF( NB.LT.NBMIN .OR. NB.GE.K ) THEN +* +* Use unblocked code +* + CALL ZUNM2R( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, WORK, + $ IINFO ) + ELSE +* +* Use blocked code +* + IWT = 1 + NW*NB + IF( ( LEFT .AND. .NOT.NOTRAN ) .OR. + $ ( .NOT.LEFT .AND. NOTRAN ) ) THEN + I1 = 1 + I2 = K + I3 = NB + ELSE + I1 = ( ( K-1 ) / NB )*NB + 1 + I2 = 1 + I3 = -NB + END IF +* + IF( LEFT ) THEN + NI = N + JC = 1 + ELSE + MI = M + IC = 1 + END IF +* + DO 10 I = I1, I2, I3 + IB = MIN( NB, K-I+1 ) +* +* Form the triangular factor of the block reflector +* H = H(i) H(i+1) . . . H(i+ib-1) +* + CALL ZLARFT( 'Forward', 'Columnwise', NQ-I+1, IB, A( I, I ), + $ LDA, TAU( I ), WORK( IWT ), LDT ) + IF( LEFT ) THEN +* +* H or H**H is applied to C(i:m,1:n) +* + MI = M - I + 1 + IC = I + ELSE +* +* H or H**H is applied to C(1:m,i:n) +* + NI = N - I + 1 + JC = I + END IF +* +* Apply H or H**H +* + CALL ZLARFB( SIDE, TRANS, 'Forward', 'Columnwise', MI, NI, + $ IB, A( I, I ), LDA, WORK( IWT ), LDT, + $ C( IC, JC ), LDC, WORK, LDWORK ) + 10 CONTINUE + END IF + WORK( 1 ) = LWKOPT + RETURN +* +* End of ZUNMQR +* + END diff --git a/lib/linalg/zunmtr.f b/lib/linalg/zunmtr.f new file mode 100644 index 0000000000..441a7c2bcc --- /dev/null +++ b/lib/linalg/zunmtr.f @@ -0,0 +1,307 @@ +*> \brief \b ZUNMTR +* +* =========== DOCUMENTATION =========== +* +* Online html documentation available at +* http://www.netlib.org/lapack/explore-html/ +* +*> \htmlonly +*> Download ZUNMTR + dependencies +*> +*> [TGZ] +*> +*> [ZIP] +*> +*> [TXT] +*> \endhtmlonly +* +* Definition: +* =========== +* +* SUBROUTINE ZUNMTR( SIDE, UPLO, TRANS, M, N, A, LDA, TAU, C, LDC, +* WORK, LWORK, INFO ) +* +* .. Scalar Arguments .. +* CHARACTER SIDE, TRANS, UPLO +* INTEGER INFO, LDA, LDC, LWORK, M, N +* .. +* .. Array Arguments .. +* COMPLEX*16 A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * ) +* .. +* +* +*> \par Purpose: +* ============= +*> +*> \verbatim +*> +*> ZUNMTR overwrites the general complex M-by-N matrix C with +*> +*> SIDE = 'L' SIDE = 'R' +*> TRANS = 'N': Q * C C * Q +*> TRANS = 'C': Q**H * C C * Q**H +*> +*> where Q is a complex unitary matrix of order nq, with nq = m if +*> SIDE = 'L' and nq = n if SIDE = 'R'. Q is defined as the product of +*> nq-1 elementary reflectors, as returned by ZHETRD: +*> +*> if UPLO = 'U', Q = H(nq-1) . . . H(2) H(1); +*> +*> if UPLO = 'L', Q = H(1) H(2) . . . H(nq-1). +*> \endverbatim +* +* Arguments: +* ========== +* +*> \param[in] SIDE +*> \verbatim +*> SIDE is CHARACTER*1 +*> = 'L': apply Q or Q**H from the Left; +*> = 'R': apply Q or Q**H from the Right. +*> \endverbatim +*> +*> \param[in] UPLO +*> \verbatim +*> UPLO is CHARACTER*1 +*> = 'U': Upper triangle of A contains elementary reflectors +*> from ZHETRD; +*> = 'L': Lower triangle of A contains elementary reflectors +*> from ZHETRD. +*> \endverbatim +*> +*> \param[in] TRANS +*> \verbatim +*> TRANS is CHARACTER*1 +*> = 'N': No transpose, apply Q; +*> = 'C': Conjugate transpose, apply Q**H. +*> \endverbatim +*> +*> \param[in] M +*> \verbatim +*> M is INTEGER +*> The number of rows of the matrix C. M >= 0. +*> \endverbatim +*> +*> \param[in] N +*> \verbatim +*> N is INTEGER +*> The number of columns of the matrix C. N >= 0. +*> \endverbatim +*> +*> \param[in] A +*> \verbatim +*> A is COMPLEX*16 array, dimension +*> (LDA,M) if SIDE = 'L' +*> (LDA,N) if SIDE = 'R' +*> The vectors which define the elementary reflectors, as +*> returned by ZHETRD. +*> \endverbatim +*> +*> \param[in] LDA +*> \verbatim +*> LDA is INTEGER +*> The leading dimension of the array A. +*> LDA >= max(1,M) if SIDE = 'L'; LDA >= max(1,N) if SIDE = 'R'. +*> \endverbatim +*> +*> \param[in] TAU +*> \verbatim +*> TAU is COMPLEX*16 array, dimension +*> (M-1) if SIDE = 'L' +*> (N-1) if SIDE = 'R' +*> TAU(i) must contain the scalar factor of the elementary +*> reflector H(i), as returned by ZHETRD. +*> \endverbatim +*> +*> \param[in,out] C +*> \verbatim +*> C is COMPLEX*16 array, dimension (LDC,N) +*> On entry, the M-by-N matrix C. +*> On exit, C is overwritten by Q*C or Q**H*C or C*Q**H or C*Q. +*> \endverbatim +*> +*> \param[in] LDC +*> \verbatim +*> LDC is INTEGER +*> The leading dimension of the array C. LDC >= max(1,M). +*> \endverbatim +*> +*> \param[out] WORK +*> \verbatim +*> WORK is COMPLEX*16 array, dimension (MAX(1,LWORK)) +*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK. +*> \endverbatim +*> +*> \param[in] LWORK +*> \verbatim +*> LWORK is INTEGER +*> The dimension of the array WORK. +*> If SIDE = 'L', LWORK >= max(1,N); +*> if SIDE = 'R', LWORK >= max(1,M). +*> For optimum performance LWORK >= N*NB if SIDE = 'L', and +*> LWORK >=M*NB if SIDE = 'R', where NB is the optimal +*> blocksize. +*> +*> If LWORK = -1, then a workspace query is assumed; the routine +*> only calculates the optimal size of the WORK array, returns +*> this value as the first entry of the WORK array, and no error +*> message related to LWORK is issued by XERBLA. +*> \endverbatim +*> +*> \param[out] INFO +*> \verbatim +*> INFO is INTEGER +*> = 0: successful exit +*> < 0: if INFO = -i, the i-th argument had an illegal value +*> \endverbatim +* +* Authors: +* ======== +* +*> \author Univ. of Tennessee +*> \author Univ. of California Berkeley +*> \author Univ. of Colorado Denver +*> \author NAG Ltd. +* +*> \ingroup complex16OTHERcomputational +* +* ===================================================================== + SUBROUTINE ZUNMTR( SIDE, UPLO, TRANS, M, N, A, LDA, TAU, C, LDC, + $ WORK, LWORK, INFO ) +* +* -- LAPACK computational routine -- +* -- LAPACK is a software package provided by Univ. of Tennessee, -- +* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- +* +* .. Scalar Arguments .. + CHARACTER SIDE, TRANS, UPLO + INTEGER INFO, LDA, LDC, LWORK, M, N +* .. +* .. Array Arguments .. + COMPLEX*16 A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * ) +* .. +* +* ===================================================================== +* +* .. Local Scalars .. + LOGICAL LEFT, LQUERY, UPPER + INTEGER I1, I2, IINFO, LWKOPT, MI, NB, NI, NQ, NW +* .. +* .. External Functions .. + LOGICAL LSAME + INTEGER ILAENV + EXTERNAL LSAME, ILAENV +* .. +* .. External Subroutines .. + EXTERNAL XERBLA, ZUNMQL, ZUNMQR +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input arguments +* + INFO = 0 + LEFT = LSAME( SIDE, 'L' ) + UPPER = LSAME( UPLO, 'U' ) + LQUERY = ( LWORK.EQ.-1 ) +* +* NQ is the order of Q and NW is the minimum dimension of WORK +* + IF( LEFT ) THEN + NQ = M + NW = MAX( 1, N ) + ELSE + NQ = N + NW = MAX( 1, M ) + END IF + IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN + INFO = -1 + ELSE IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN + INFO = -2 + ELSE IF( .NOT.LSAME( TRANS, 'N' ) .AND. .NOT.LSAME( TRANS, 'C' ) ) + $ THEN + INFO = -3 + ELSE IF( M.LT.0 ) THEN + INFO = -4 + ELSE IF( N.LT.0 ) THEN + INFO = -5 + ELSE IF( LDA.LT.MAX( 1, NQ ) ) THEN + INFO = -7 + ELSE IF( LDC.LT.MAX( 1, M ) ) THEN + INFO = -10 + ELSE IF( LWORK.LT.NW .AND. .NOT.LQUERY ) THEN + INFO = -12 + END IF +* + IF( INFO.EQ.0 ) THEN + IF( UPPER ) THEN + IF( LEFT ) THEN + NB = ILAENV( 1, 'ZUNMQL', SIDE // TRANS, M-1, N, M-1, + $ -1 ) + ELSE + NB = ILAENV( 1, 'ZUNMQL', SIDE // TRANS, M, N-1, N-1, + $ -1 ) + END IF + ELSE + IF( LEFT ) THEN + NB = ILAENV( 1, 'ZUNMQR', SIDE // TRANS, M-1, N, M-1, + $ -1 ) + ELSE + NB = ILAENV( 1, 'ZUNMQR', SIDE // TRANS, M, N-1, N-1, + $ -1 ) + END IF + END IF + LWKOPT = NW*NB + WORK( 1 ) = LWKOPT + END IF +* + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'ZUNMTR', -INFO ) + RETURN + ELSE IF( LQUERY ) THEN + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 .OR. NQ.EQ.1 ) THEN + WORK( 1 ) = 1 + RETURN + END IF +* + IF( LEFT ) THEN + MI = M - 1 + NI = N + ELSE + MI = M + NI = N - 1 + END IF +* + IF( UPPER ) THEN +* +* Q was determined by a call to ZHETRD with UPLO = 'U' +* + CALL ZUNMQL( SIDE, TRANS, MI, NI, NQ-1, A( 1, 2 ), LDA, TAU, C, + $ LDC, WORK, LWORK, IINFO ) + ELSE +* +* Q was determined by a call to ZHETRD with UPLO = 'L' +* + IF( LEFT ) THEN + I1 = 2 + I2 = 1 + ELSE + I1 = 1 + I2 = 2 + END IF + CALL ZUNMQR( SIDE, TRANS, MI, NI, NQ-1, A( 2, 1 ), LDA, TAU, + $ C( I1, I2 ), LDC, WORK, LWORK, IINFO ) + END IF + WORK( 1 ) = LWKOPT + RETURN +* +* End of ZUNMTR +* + END diff --git a/src/.gitignore b/src/.gitignore index 4c1cf49b3b..44615bd25e 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -409,8 +409,8 @@ /angle_mm3.h /angle_quartic.cpp /angle_quartic.h -/angle_sdk.cpp -/angle_sdk.h +/angle_spica.cpp +/angle_spica.h /angle_table.cpp /angle_table.h /atom_vec_angle.cpp @@ -990,7 +990,7 @@ /improper_umbrella.h /interlayer_taper.h /kissfft.h -/lj_sdk_common.h +/lj_spica_common.h /math_complex.h /math_vector.h /message.cpp @@ -1218,12 +1218,12 @@ /pair_lj_long_tip4p_long.h /pair_lj_cut_tgpu.cpp /pair_lj_cut_tgpu.h -/pair_lj_sdk.cpp -/pair_lj_sdk.h -/pair_lj_sdk_coul_long.cpp -/pair_lj_sdk_coul_long.h -/pair_lj_sdk_coul_msm.cpp -/pair_lj_sdk_coul_msm.h +/pair_lj_spica.cpp +/pair_lj_spica.h +/pair_lj_spica_coul_long.cpp +/pair_lj_spica_coul_long.h +/pair_lj_spica_coul_msm.cpp +/pair_lj_spica_coul_msm.h /pair_lj_sf_dipole_sf.cpp /pair_lj_sf_dipole_sf.h /pair_lj_switch3_coulgauss_long.cpp @@ -1522,6 +1522,8 @@ /fix_smd_wall_surface.h /fix_srp.cpp /fix_srp.h +/fix_srp_react.cpp +/fix_srp_react.h /fix_tfmc.cpp /fix_tfmc.h /fix_ttm.cpp @@ -1562,6 +1564,8 @@ /pair_smd_ulsph.h /pair_srp.cpp /pair_srp.h +/pair_srp_react.cpp +/pair_srp_react.h /pair_thole.cpp /pair_thole.h /pair_buck_mdf.cpp diff --git a/src/CG-SDK/README b/src/CG-SDK/README deleted file mode 100644 index c6bd90531e..0000000000 --- a/src/CG-SDK/README +++ /dev/null @@ -1,39 +0,0 @@ -This package implements 4 commands which can be used in a LAMMPS input -script: - -pair_style lj/sdk -pair_style lj/sdk/coul/long -pair_style lj/sdk/coul/msm -angle_style sdk - -These styles allow coarse grained MD simulations with the -parametrization of Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007) -(SDK), with extensions to simulate ionic liquids, electrolytes, -lipids and charged amino acids. - -See the doc pages for these commands for details. - -There are example scripts for using this package in -examples/PACKAGES/cgsdk - -This is the second generation implementation reducing the the clutter -of the previous version. For many systems with long range -electrostatics, it will be faster to use pair_style hybrid/overlay -with lj/sdk and coul/long instead of the combined lj/sdk/coul/long -style, since the number of charged atom types is usually small. -To exploit this property, the use of the kspace_style pppm/cg is -recommended over regular pppm. - -The person who created this package is Axel Kohlmeyer at Temple U -(akohlmey at gmail.com). Contact him directly if you have questions. - ---------------------------------- - -Thanks for contributions, support and testing goes to - -Wataru Shinoda (Nagoya University) -Russell DeVane (Procter & Gamble) -Michael L. Klein (Temple University, Philadelphia) -Balasubramanian Sundaram (JNCASR, Bangalore) - -version: 1.0 / 2017-04-26 diff --git a/src/CG-SDK/Install.sh b/src/CG-SPICA/Install.sh similarity index 66% rename from src/CG-SDK/Install.sh rename to src/CG-SPICA/Install.sh index 8e2432343d..f8477c6e0c 100755 --- a/src/CG-SDK/Install.sh +++ b/src/CG-SPICA/Install.sh @@ -28,12 +28,12 @@ action () { # list of files with optional dependcies -action angle_sdk.cpp -action angle_sdk.h -action lj_sdk_common.h -action pair_lj_sdk.cpp -action pair_lj_sdk.h -action pair_lj_sdk_coul_long.cpp pppm.cpp -action pair_lj_sdk_coul_long.h pppm.cpp -action pair_lj_sdk_coul_msm.cpp msm.cpp -action pair_lj_sdk_coul_msm.h msm.cpp +action angle_spica.cpp +action angle_spica.h +action lj_spica_common.h +action pair_lj_spica.cpp +action pair_lj_spica.h +action pair_lj_spica_coul_long.cpp pppm.cpp +action pair_lj_spica_coul_long.h pppm.cpp +action pair_lj_spica_coul_msm.cpp msm.cpp +action pair_lj_spica_coul_msm.h msm.cpp diff --git a/src/CG-SPICA/README b/src/CG-SPICA/README new file mode 100644 index 0000000000..8a84a735a8 --- /dev/null +++ b/src/CG-SPICA/README @@ -0,0 +1,55 @@ +This package implements 4 commands which can be used in a LAMMPS input +script: + +pair_style lj/spica +pair_style lj/spica/coul/long +pair_style lj/spica/coul/msm +angle_style spica + +These styles allow coarse grained MD simulations with the +parametrization of the SPICA (formerly called SDK) and the pSPICA +force fields, to simulate biological or soft material systems. +For details about the force fields using this implementation, +see the following papers: + SDK - Shinoda, DeVane, Klein, Mol Sim, 33, 27-36 (2007). + SPICA - Seo, Shinoda, J Chem Theory Comput, 15, 762-774 (2019). + pSPICA - Miyazaki, Okazaki, Shinoda, J Chem Theory Comput, 16, 782-793 (2020). +Summary information on these force fields can be found at this web site: +https://www.spica-ff.org + +See the doc pages for these commands for details. + +There are example scripts for using this package in +examples/PACKAGES/cgspica + +This is the third generation implementation (version 2.0) changing style +names and adding a new function type. The following pair and angle styles +are available for backward compatibility: + pair_style lj/sdk + pair_style lj/sdk/coul/long + pair_style lj/sdk/coul/msm + angle_style sdk + +The second generation implementation (version 1.0) is to reduce the clutter +of the previous version. For many systems with long range +electrostatics, it will be faster to use pair_style hybrid/overlay +with lj/spica and coul/long instead of the combined lj/spica/coul/long +style, since the number of charged atom types is usually small. +To exploit this property, the use of the kspace_style pppm/cg is +recommended over regular pppm. + +Original Author: Axel Kohlmeyer (akohlmey at gmail.com) at Temple U . +Maintainers : Yusuke Miyazaki (ymiyazaki93 at gmail.com) and + Wataru Shinoda (shinoda at okayama-u.ac.jp) at Okayama U. +Contact them if you have questions. + +--------------------------------- + +Thanks for contributions, support and testing goes to + +Russell DeVane (Procter & Gamble) +Michael L. Klein (Temple University, Philadelphia) +Balasubramanian Sundaram (JNCASR, Bangalore) + +version: 1.0 / 2017-04-26 +version: 2.0 / 2022-07-08 diff --git a/src/CG-SDK/angle_sdk.cpp b/src/CG-SPICA/angle_spica.cpp similarity index 90% rename from src/CG-SDK/angle_sdk.cpp rename to src/CG-SPICA/angle_spica.cpp index 5e649d7846..d25779d60c 100644 --- a/src/CG-SDK/angle_sdk.cpp +++ b/src/CG-SPICA/angle_spica.cpp @@ -16,10 +16,10 @@ Contributing author: Axel Kohlmeyer (Temple U) Variant of the harmonic angle potential for use with the - lj/sdk potential for coarse grained MD simulations. + lj/spica potential for coarse grained MD simulations. ------------------------------------------------------------------------- */ -#include "angle_sdk.h" +#include "angle_spica.h" #include #include "atom.h" @@ -33,21 +33,21 @@ #include "error.h" -#include "lj_sdk_common.h" +#include "lj_spica_common.h" using namespace LAMMPS_NS; using namespace MathConst; -using namespace LJSDKParms; +using namespace LJSPICAParms; #define SMALL 0.001 /* ---------------------------------------------------------------------- */ -AngleSDK::AngleSDK(LAMMPS *lmp) : Angle(lmp) { repflag = 0;} +AngleSPICA::AngleSPICA(LAMMPS *lmp) : Angle(lmp) { repflag = 0;} /* ---------------------------------------------------------------------- */ -AngleSDK::~AngleSDK() +AngleSPICA::~AngleSPICA() { if (allocated) { memory->destroy(setflag); @@ -61,7 +61,7 @@ AngleSDK::~AngleSDK() /* ---------------------------------------------------------------------- */ -void AngleSDK::compute(int eflag, int vflag) +void AngleSPICA::compute(int eflag, int vflag) { int i1,i2,i3,n,type; double delx1,dely1,delz1,delx2,dely2,delz2,delx3,dely3,delz3; @@ -158,6 +158,13 @@ void AngleSDK::compute(int eflag, int vflag) f13 = r6inv*(lj1[type1][type3]*r6inv - lj2[type1][type3]); if (eflag) e13 = r6inv*(lj3[type1][type3]*r6inv - lj4[type1][type3]); + + } else if (ljt == LJ12_5) { + const double r5inv = r2inv*r2inv*sqrt(r2inv); + const double r7inv = r5inv*r2inv; + + f13 = r5inv*(lj1[type1][type3]*r7inv - lj2[type1][type3]); + if (eflag) e13 = r5inv*(lj3[type1][type3]*r7inv - lj4[type1][type3]); } // make sure energy is 0.0 at the cutoff. @@ -217,7 +224,7 @@ void AngleSDK::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ -void AngleSDK::allocate() +void AngleSPICA::allocate() { allocated = 1; int n = atom->nangletypes; @@ -234,7 +241,7 @@ void AngleSDK::allocate() set coeffs for one or more types ------------------------------------------------------------------------- */ -void AngleSDK::coeff(int narg, char **arg) +void AngleSPICA::coeff(int narg, char **arg) { if ((narg < 3) || (narg > 6)) error->all(FLERR,"Incorrect args for angle coefficients"); @@ -278,21 +285,21 @@ void AngleSDK::coeff(int narg, char **arg) error check and initialize all values needed for force computation ------------------------------------------------------------------------- */ -void AngleSDK::init_style() +void AngleSPICA::init_style() { - // make sure we use an SDK pair_style and that we need the 1-3 repulsion + // make sure we use an SPICA pair_style and that we need the 1-3 repulsion repflag = 0; for (int i = 1; i <= atom->nangletypes; i++) if (repscale[i] > 0.0) repflag = 1; - // set up pointers to access SDK LJ parameters for 1-3 interactions + // set up pointers to access SPICA LJ parameters for 1-3 interactions if (repflag) { int itmp; if (force->pair == nullptr) - error->all(FLERR,"Angle style SDK requires use of a compatible with Pair style"); + error->all(FLERR,"Angle style SPICA requires use of a compatible with Pair style"); lj1 = (double **) force->pair->extract("lj1",itmp); lj2 = (double **) force->pair->extract("lj2",itmp); @@ -303,13 +310,13 @@ void AngleSDK::init_style() emin = (double **) force->pair->extract("emin",itmp); if (!lj1 || !lj2 || !lj3 || !lj4 || !lj_type || !rminsq || !emin) - error->all(FLERR,"Angle style SDK is incompatible with Pair style"); + error->all(FLERR,"Angle style SPICA is incompatible with Pair style"); } } /* ---------------------------------------------------------------------- */ -double AngleSDK::equilibrium_angle(int i) +double AngleSPICA::equilibrium_angle(int i) { return theta0[i]; } @@ -318,7 +325,7 @@ double AngleSDK::equilibrium_angle(int i) proc 0 writes out coeffs to restart file ------------------------------------------------------------------------- */ -void AngleSDK::write_restart(FILE *fp) +void AngleSPICA::write_restart(FILE *fp) { fwrite(&k[1],sizeof(double),atom->nangletypes,fp); fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp); @@ -329,7 +336,7 @@ void AngleSDK::write_restart(FILE *fp) proc 0 reads coeffs from restart file, bcasts them ------------------------------------------------------------------------- */ -void AngleSDK::read_restart(FILE *fp) +void AngleSPICA::read_restart(FILE *fp) { allocate(); @@ -349,7 +356,7 @@ void AngleSDK::read_restart(FILE *fp) proc 0 writes to data file ------------------------------------------------------------------------- */ -void AngleSDK::write_data(FILE *fp) +void AngleSPICA::write_data(FILE *fp) { for (int i = 1; i <= atom->nangletypes; i++) fprintf(fp,"%d %g %g\n",i,k[i],theta0[i]/MY_PI*180.0); @@ -357,7 +364,7 @@ void AngleSDK::write_data(FILE *fp) /* ---------------------------------------------------------------------- */ -void AngleSDK::ev_tally13(int i, int j, int nlocal, int newton_bond, +void AngleSPICA::ev_tally13(int i, int j, int nlocal, int newton_bond, double evdwl, double fpair, double delx, double dely, double delz) { @@ -439,7 +446,7 @@ void AngleSDK::ev_tally13(int i, int j, int nlocal, int newton_bond, /* ---------------------------------------------------------------------- */ -double AngleSDK::single(int type, int i1, int i2, int i3) +double AngleSPICA::single(int type, int i1, int i2, int i3) { double **x = atom->x; @@ -493,6 +500,12 @@ double AngleSDK::single(int type, int i1, int i2, int i3) const double r6inv = r2inv*r2inv*r2inv; e13 = r6inv*(lj3[type1][type3]*r6inv - lj4[type1][type3]); + + } else if (ljt == LJ12_5) { + const double r5inv = r2inv*r2inv*sqrt(r2inv); + const double r7inv = r5inv*r2inv; + + e13 = r5inv*(lj3[type1][type3]*r7inv - lj4[type1][type3]); } // make sure energy is 0.0 at the cutoff. diff --git a/src/CG-SDK/angle_sdk.h b/src/CG-SPICA/angle_spica.h similarity index 85% rename from src/CG-SDK/angle_sdk.h rename to src/CG-SPICA/angle_spica.h index 0db35444bf..e270ee5de5 100644 --- a/src/CG-SDK/angle_sdk.h +++ b/src/CG-SPICA/angle_spica.h @@ -13,21 +13,22 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(sdk,AngleSDK); +AngleStyle(spica,AngleSPICA); +AngleStyle(sdk,AngleSPICA); // clang-format on #else -#ifndef LMP_ANGLE_SDK_H -#define LMP_ANGLE_SDK_H +#ifndef LMP_ANGLE_SPICA_H +#define LMP_ANGLE_SPICA_H #include "angle.h" namespace LAMMPS_NS { -class AngleSDK : public Angle { +class AngleSPICA : public Angle { public: - AngleSDK(class LAMMPS *); - ~AngleSDK() override; + AngleSPICA(class LAMMPS *); + ~AngleSPICA() override; void compute(int, int) override; void coeff(int, char **) override; void init_style() override; @@ -42,7 +43,7 @@ class AngleSDK : public Angle { // scaling factor for repulsive 1-3 interaction double *repscale; - // parameters from SDK pair style + // parameters from SPICA pair style int **lj_type; double **lj1, **lj2, **lj3, **lj4; double **rminsq, **emin; diff --git a/src/CG-SDK/lj_sdk_common.h b/src/CG-SPICA/lj_spica_common.h similarity index 77% rename from src/CG-SDK/lj_sdk_common.h rename to src/CG-SPICA/lj_spica_common.h index 1157b89521..656b5dedb6 100644 --- a/src/CG-SDK/lj_sdk_common.h +++ b/src/CG-SPICA/lj_spica_common.h @@ -14,20 +14,21 @@ /* ---------------------------------------------------------------------- Common data for the Shinoda, DeVane, Klein (SDK) coarse grain model Contributing author: Axel Kohlmeyer (Temple U) + Contributing author (added LJ12_5) : Yusuke Miyazaki (Okayama U) ------------------------------------------------------------------------- */ -#ifndef LMP_LJ_SDK_COMMON_H -#define LMP_LJ_SDK_COMMON_H +#ifndef LMP_LJ_SPICA_COMMON_H +#define LMP_LJ_SPICA_COMMON_H #include namespace LAMMPS_NS { -namespace LJSDKParms { +namespace LJSPICAParms { // LJ type flags. list of supported LJ exponent combinations - enum { LJ_NOT_SET = 0, LJ9_6, LJ12_4, LJ12_6, NUM_LJ_TYPES }; + enum { LJ_NOT_SET = 0, LJ9_6, LJ12_4, LJ12_6, LJ12_5, NUM_LJ_TYPES }; -#if defined(LMP_NEED_SDK_FIND_LJ_TYPE) +#if defined(LMP_NEED_SPICA_FIND_LJ_TYPE) static int find_lj_type(const char *label, const char *const *const list) { for (int i = 0; i < NUM_LJ_TYPES; ++i) @@ -38,11 +39,11 @@ namespace LJSDKParms { #endif // clang-format off - static const char *const lj_type_list[] = {"none", "lj9_6", "lj12_4", "lj12_6"}; - static constexpr double lj_prefact[] = {0.0, 6.75, 2.59807621135332, 4.0}; - static constexpr double lj_pow1[] = {0.0, 9.00, 12.0, 12.0}; - static constexpr double lj_pow2[] = {0.0, 6.00, 4.0, 6.0}; + static const char *const lj_type_list[] = {"none", "lj9_6", "lj12_4", "lj12_6", "lj12_5"}; + static constexpr double lj_prefact[] = {0.0, 6.75, 2.59807621135332, 4.0, 3.20377984125109}; + static constexpr double lj_pow1[] = {0.0, 9.00, 12.0, 12.0, 12.0}; + static constexpr double lj_pow2[] = {0.0, 6.00, 4.0, 6.0, 5.0}; // clang-format on -} // namespace LJSDKParms +} // namespace LJSPICAParms } // namespace LAMMPS_NS #endif diff --git a/src/CG-SDK/pair_lj_sdk.cpp b/src/CG-SPICA/pair_lj_spica.cpp similarity index 90% rename from src/CG-SDK/pair_lj_sdk.cpp rename to src/CG-SPICA/pair_lj_spica.cpp index 597c1d59c4..6a14d12146 100644 --- a/src/CG-SDK/pair_lj_sdk.cpp +++ b/src/CG-SPICA/pair_lj_spica.cpp @@ -17,7 +17,7 @@ This style is a simplified re-implementation of the CG/CMM pair style ------------------------------------------------------------------------- */ -#include "pair_lj_sdk.h" +#include "pair_lj_spica.h" #include #include @@ -29,15 +29,15 @@ #include "error.h" -#define LMP_NEED_SDK_FIND_LJ_TYPE 1 -#include "lj_sdk_common.h" +#define LMP_NEED_SPICA_FIND_LJ_TYPE 1 +#include "lj_spica_common.h" using namespace LAMMPS_NS; -using namespace LJSDKParms; +using namespace LJSPICAParms; /* ---------------------------------------------------------------------- */ -PairLJSDK::PairLJSDK(LAMMPS *lmp) : Pair(lmp) +PairLJSPICA::PairLJSPICA(LAMMPS *lmp) : Pair(lmp) { respa_enable = 0; single_enable = 1; @@ -46,7 +46,7 @@ PairLJSDK::PairLJSDK(LAMMPS *lmp) : Pair(lmp) /* ---------------------------------------------------------------------- */ -PairLJSDK::~PairLJSDK() +PairLJSPICA::~PairLJSPICA() { if (copymode) return; @@ -73,7 +73,7 @@ PairLJSDK::~PairLJSDK() /* ---------------------------------------------------------------------- */ -void PairLJSDK::compute(int eflag, int vflag) +void PairLJSPICA::compute(int eflag, int vflag) { ev_init(eflag,vflag); @@ -96,7 +96,7 @@ void PairLJSDK::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ template -void PairLJSDK::eval() +void PairLJSPICA::eval() { int i,j,ii,jj,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; @@ -170,6 +170,16 @@ void PairLJSDK::eval() if (EFLAG) evdwl = r6inv*(lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - offset[itype][jtype]; + + } else if (ljt == LJ12_5) { + const double r5inv = r2inv*r2inv*sqrt(r2inv); + const double r7inv = r5inv*r2inv; + forcelj = r5inv*(lj1[itype][jtype]*r7inv + - lj2[itype][jtype]); + if (EFLAG) + evdwl = r5inv*(lj3[itype][jtype]*r7inv + - lj4[itype][jtype]) - offset[itype][jtype]; + } else continue; fpair = factor_lj*forcelj*r2inv; @@ -198,7 +208,7 @@ void PairLJSDK::eval() allocate all arrays ------------------------------------------------------------------------- */ -void PairLJSDK::allocate() +void PairLJSPICA::allocate() { allocated = 1; int n = atom->ntypes; @@ -233,7 +243,7 @@ void PairLJSDK::allocate() global settings ------------------------------------------------------------------------- */ -void PairLJSDK::settings(int narg, char **arg) +void PairLJSPICA::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR,"Illegal pair_style command"); @@ -253,7 +263,7 @@ void PairLJSDK::settings(int narg, char **arg) set coeffs for one or more type pairs ------------------------------------------------------------------------- */ -void PairLJSDK::coeff(int narg, char **arg) +void PairLJSPICA::coeff(int narg, char **arg) { if (narg < 5 || narg > 6) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); @@ -291,10 +301,10 @@ void PairLJSDK::coeff(int narg, char **arg) init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairLJSDK::init_one(int i, int j) +double PairLJSPICA::init_one(int i, int j) { if (setflag[i][j] == 0) - error->all(FLERR,"No mixing support for lj/sdk. " + error->all(FLERR,"No mixing support for lj/spica. " "Coefficients for all pairs need to be set explicitly."); const int ljt = lj_type[i][j]; @@ -321,7 +331,7 @@ double PairLJSDK::init_one(int i, int j) offset[j][i] = offset[i][j]; lj_type[j][i] = lj_type[i][j]; - // compute derived parameters for SDK angle potential + // compute derived parameters for SPICA angle potential const double eps = epsilon[i][j]; const double sig = sigma[i][j]; @@ -338,7 +348,7 @@ double PairLJSDK::init_one(int i, int j) // count total # of atoms of type I and J via Allreduce if (tail_flag) - error->all(FLERR,"Tail flag not supported by lj/sdk pair style"); + error->all(FLERR,"Tail flag not supported by lj/spica pair style"); return cut[i][j]; } @@ -347,7 +357,7 @@ double PairLJSDK::init_one(int i, int j) proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairLJSDK::write_restart(FILE *fp) +void PairLJSPICA::write_restart(FILE *fp) { write_restart_settings(fp); @@ -368,7 +378,7 @@ void PairLJSDK::write_restart(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairLJSDK::read_restart(FILE *fp) +void PairLJSPICA::read_restart(FILE *fp) { read_restart_settings(fp); allocate(); @@ -398,7 +408,7 @@ void PairLJSDK::read_restart(FILE *fp) proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairLJSDK::write_restart_settings(FILE *fp) +void PairLJSPICA::write_restart_settings(FILE *fp) { fwrite(&cut_global,sizeof(double),1,fp); fwrite(&offset_flag,sizeof(int),1,fp); @@ -410,7 +420,7 @@ void PairLJSDK::write_restart_settings(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairLJSDK::read_restart_settings(FILE *fp) +void PairLJSPICA::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { @@ -426,12 +436,12 @@ void PairLJSDK::read_restart_settings(FILE *fp) } /* ---------------------------------------------------------------------- - lj/sdk does not support per atom type output with mixing + lj/spica does not support per atom type output with mixing ------------------------------------------------------------------------- */ -void PairLJSDK::write_data(FILE *) +void PairLJSPICA::write_data(FILE *) { - error->one(FLERR, "Pair style lj/sdk requires using " + error->one(FLERR, "Pair style lj/spica requires using " "write_data with the 'pair ij' option"); } @@ -439,7 +449,7 @@ void PairLJSDK::write_data(FILE *) proc 0 writes all pairs to data file ------------------------------------------------------------------------- */ -void PairLJSDK::write_data_all(FILE *fp) +void PairLJSPICA::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) for (int j = i; j <= atom->ntypes; j++) @@ -449,7 +459,7 @@ void PairLJSDK::write_data_all(FILE *fp) /* ---------------------------------------------------------------------- */ -double PairLJSDK::single(int, int, int itype, int jtype, double rsq, +double PairLJSPICA::single(int, int, int itype, int jtype, double rsq, double, double factor_lj, double &fforce) { @@ -475,7 +485,7 @@ double PairLJSDK::single(int, int, int itype, int jtype, double rsq, /* ---------------------------------------------------------------------- */ -void *PairLJSDK::extract(const char *str, int &dim) +void *PairLJSPICA::extract(const char *str, int &dim) { dim = 2; if (strcmp(str,"epsilon") == 0) return (void *) epsilon; @@ -492,7 +502,7 @@ void *PairLJSDK::extract(const char *str, int &dim) /* ---------------------------------------------------------------------- */ -double PairLJSDK::memory_usage() +double PairLJSPICA::memory_usage() { double bytes = Pair::memory_usage(); int n = atom->ntypes; diff --git a/src/CG-SDK/pair_lj_sdk.h b/src/CG-SPICA/pair_lj_spica.h similarity index 88% rename from src/CG-SDK/pair_lj_sdk.h rename to src/CG-SPICA/pair_lj_spica.h index 28cef78d44..6c016ccd7c 100644 --- a/src/CG-SDK/pair_lj_sdk.h +++ b/src/CG-SPICA/pair_lj_spica.h @@ -17,21 +17,22 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk,PairLJSDK); +PairStyle(lj/spica,PairLJSPICA); +PairStyle(lj/sdk,PairLJSPICA); // clang-format on #else -#ifndef LMP_PAIR_LJ_SDK_H -#define LMP_PAIR_LJ_SDK_H +#ifndef LMP_PAIR_LJ_SPICA_H +#define LMP_PAIR_LJ_SPICA_H #include "pair.h" namespace LAMMPS_NS { -class PairLJSDK : public Pair { +class PairLJSPICA : public Pair { public: - PairLJSDK(LAMMPS *); - ~PairLJSDK() override; + PairLJSPICA(LAMMPS *); + ~PairLJSPICA() override; void compute(int, int) override; void settings(int, char **) override; void coeff(int, char **) override; @@ -54,7 +55,7 @@ class PairLJSDK : public Pair { double **lj1, **lj2, **lj3, **lj4, **offset; // cutoff and offset for minimum of LJ potential - // to be used in SDK angle potential, which + // to be used in SPICA angle potential, which // uses only the repulsive part of the potential double **rminsq, **emin; diff --git a/src/CG-SDK/pair_lj_sdk_coul_long.cpp b/src/CG-SPICA/pair_lj_spica_coul_long.cpp similarity index 90% rename from src/CG-SDK/pair_lj_sdk_coul_long.cpp rename to src/CG-SPICA/pair_lj_spica_coul_long.cpp index e1d79789b8..416561c3a1 100644 --- a/src/CG-SDK/pair_lj_sdk_coul_long.cpp +++ b/src/CG-SPICA/pair_lj_spica_coul_long.cpp @@ -16,7 +16,7 @@ This style is a simplified re-implementation of the CG/CMM pair style ------------------------------------------------------------------------- */ -#include "pair_lj_sdk_coul_long.h" +#include "pair_lj_spica_coul_long.h" #include "atom.h" #include "comm.h" @@ -30,11 +30,11 @@ #include #include -#define LMP_NEED_SDK_FIND_LJ_TYPE 1 -#include "lj_sdk_common.h" +#define LMP_NEED_SPICA_FIND_LJ_TYPE 1 +#include "lj_spica_common.h" using namespace LAMMPS_NS; -using namespace LJSDKParms; +using namespace LJSPICAParms; #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 @@ -46,7 +46,7 @@ using namespace LJSDKParms; /* ---------------------------------------------------------------------- */ -PairLJSDKCoulLong::PairLJSDKCoulLong(LAMMPS *lmp) : Pair(lmp) +PairLJSPICACoulLong::PairLJSPICACoulLong(LAMMPS *lmp) : Pair(lmp) { ewaldflag = pppmflag = 1; respa_enable = 0; @@ -56,7 +56,7 @@ PairLJSDKCoulLong::PairLJSDKCoulLong(LAMMPS *lmp) : Pair(lmp) /* ---------------------------------------------------------------------- */ -PairLJSDKCoulLong::~PairLJSDKCoulLong() +PairLJSPICACoulLong::~PairLJSPICACoulLong() { if (allocated) { memory->destroy(setflag); @@ -83,7 +83,7 @@ PairLJSDKCoulLong::~PairLJSDKCoulLong() /* ---------------------------------------------------------------------- */ -void PairLJSDKCoulLong::compute(int eflag, int vflag) +void PairLJSPICACoulLong::compute(int eflag, int vflag) { ev_init(eflag, vflag); @@ -111,7 +111,7 @@ void PairLJSDKCoulLong::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ -template void PairLJSDKCoulLong::eval() +template void PairLJSPICACoulLong::eval() { int i, ii, j, jj, jtype, itable; double qtmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair; @@ -223,6 +223,14 @@ template void PairLJSDKCoulLong::eval() if (EFLAG) evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; + + } else if (ljt == LJ12_5) { + const double r5inv = r2inv * r2inv * sqrt(r2inv); + const double r7inv = r5inv * r2inv; + forcelj = r5inv * (lj1[itype][jtype] * r7inv - lj2[itype][jtype]); + if (EFLAG) + evdwl = + r5inv * (lj3[itype][jtype] * r7inv - lj4[itype][jtype]) - offset[itype][jtype]; } forcelj *= factor_lj; if (EFLAG) evdwl *= factor_lj; @@ -252,7 +260,7 @@ template void PairLJSDKCoulLong::eval() allocate all arrays ------------------------------------------------------------------------- */ -void PairLJSDKCoulLong::allocate() +void PairLJSPICACoulLong::allocate() { allocated = 1; int np1 = atom->ntypes + 1; @@ -288,7 +296,7 @@ void PairLJSDKCoulLong::allocate() global settings ------------------------------------------------------------------------- */ -void PairLJSDKCoulLong::settings(int narg, char **arg) +void PairLJSPICACoulLong::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR, "Illegal pair_style command"); @@ -312,7 +320,7 @@ void PairLJSDKCoulLong::settings(int narg, char **arg) set coeffs for one or more type pairs ------------------------------------------------------------------------- */ -void PairLJSDKCoulLong::coeff(int narg, char **arg) +void PairLJSPICACoulLong::coeff(int narg, char **arg) { if (narg < 5 || narg > 6) error->all(FLERR, "Incorrect args for pair coefficients"); if (!allocated) allocate(); @@ -349,7 +357,7 @@ void PairLJSDKCoulLong::coeff(int narg, char **arg) init specific to this pair style ------------------------------------------------------------------------- */ -void PairLJSDKCoulLong::init_style() +void PairLJSPICACoulLong::init_style() { if (!atom->q_flag) error->all(FLERR, "Pair style lj/cut/coul/long requires atom attribute q"); @@ -371,11 +379,11 @@ void PairLJSDKCoulLong::init_style() init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairLJSDKCoulLong::init_one(int i, int j) +double PairLJSPICACoulLong::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR, - "No mixing support for lj/sdk/coul/long. " + "No mixing support for lj/spica/coul/long. " "Coefficients for all pairs need to be set explicitly."); const int ljt = lj_type[i][j]; @@ -406,7 +414,7 @@ double PairLJSDKCoulLong::init_one(int i, int j) offset[j][i] = offset[i][j]; lj_type[j][i] = lj_type[i][j]; - // compute LJ derived parameters for SDK angle potential (LJ only!) + // compute LJ derived parameters for SPICA angle potential (LJ only!) const double eps = epsilon[i][j]; const double sig = sigma[i][j]; @@ -422,7 +430,7 @@ double PairLJSDKCoulLong::init_one(int i, int j) // compute I,J contribution to long-range tail correction // count total # of atoms of type I and J via Allreduce - if (tail_flag) error->all(FLERR, "Tail flag not supported by lj/sdk/coul/long pair style"); + if (tail_flag) error->all(FLERR, "Tail flag not supported by lj/spica/coul/long pair style"); return cut; } @@ -431,7 +439,7 @@ double PairLJSDKCoulLong::init_one(int i, int j) proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairLJSDKCoulLong::write_restart(FILE *fp) +void PairLJSPICACoulLong::write_restart(FILE *fp) { write_restart_settings(fp); @@ -452,7 +460,7 @@ void PairLJSDKCoulLong::write_restart(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairLJSDKCoulLong::read_restart(FILE *fp) +void PairLJSPICACoulLong::read_restart(FILE *fp) { read_restart_settings(fp); allocate(); @@ -482,7 +490,7 @@ void PairLJSDKCoulLong::read_restart(FILE *fp) proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairLJSDKCoulLong::write_restart_settings(FILE *fp) +void PairLJSPICACoulLong::write_restart_settings(FILE *fp) { fwrite(&cut_lj_global, sizeof(double), 1, fp); fwrite(&cut_coul, sizeof(double), 1, fp); @@ -497,7 +505,7 @@ void PairLJSDKCoulLong::write_restart_settings(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairLJSDKCoulLong::read_restart_settings(FILE *fp) +void PairLJSPICACoulLong::read_restart_settings(FILE *fp) { if (comm->me == 0) { utils::sfread(FLERR, &cut_lj_global, sizeof(double), 1, fp, nullptr, error); @@ -518,13 +526,13 @@ void PairLJSDKCoulLong::read_restart_settings(FILE *fp) } /* ---------------------------------------------------------------------- - lj/sdk does not support per atom type output with mixing + lj/spica does not support per atom type output with mixing ------------------------------------------------------------------------- */ -void PairLJSDKCoulLong::write_data(FILE *) +void PairLJSPICACoulLong::write_data(FILE *) { error->one(FLERR, - "Pair style lj/sdk/coul/* requires using " + "Pair style lj/spica/coul/* requires using " "write_data with the 'pair ij' option"); } @@ -532,7 +540,7 @@ void PairLJSDKCoulLong::write_data(FILE *) proc 0 writes all pairs to data file ------------------------------------------------------------------------- */ -void PairLJSDKCoulLong::write_data_all(FILE *fp) +void PairLJSPICACoulLong::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) for (int j = i; j <= atom->ntypes; j++) @@ -542,7 +550,7 @@ void PairLJSDKCoulLong::write_data_all(FILE *fp) /* ---------------------------------------------------------------------- */ -double PairLJSDKCoulLong::single(int i, int j, int itype, int jtype, double rsq, double factor_coul, +double PairLJSPICACoulLong::single(int i, int j, int itype, int jtype, double rsq, double factor_coul, double factor_lj, double &fforce) { double r2inv, r, grij, expm2, t, erfc, prefactor; @@ -605,6 +613,12 @@ double PairLJSDKCoulLong::single(int i, int j, int itype, int jtype, double rsq, const double r6inv = r2inv * r2inv * r2inv; forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); philj = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; + + } else if (ljt == LJ12_5) { + const double r5inv = r2inv * r2inv * sqrt(r2inv); + const double r7inv = r5inv * r2inv; + forcelj = r5inv * (lj1[itype][jtype] * r7inv - lj2[itype][jtype]); + philj = r5inv * (lj3[itype][jtype] * r7inv - lj4[itype][jtype]) - offset[itype][jtype]; } forcelj *= factor_lj; philj *= factor_lj; @@ -617,7 +631,7 @@ double PairLJSDKCoulLong::single(int i, int j, int itype, int jtype, double rsq, /* ---------------------------------------------------------------------- */ -void *PairLJSDKCoulLong::extract(const char *str, int &dim) +void *PairLJSPICACoulLong::extract(const char *str, int &dim) { dim = 2; if (strcmp(str, "epsilon") == 0) return (void *) epsilon; @@ -637,7 +651,7 @@ void *PairLJSDKCoulLong::extract(const char *str, int &dim) /* ---------------------------------------------------------------------- */ -double PairLJSDKCoulLong::memory_usage() +double PairLJSPICACoulLong::memory_usage() { double bytes = Pair::memory_usage(); int n = atom->ntypes; diff --git a/src/CG-SDK/pair_lj_sdk_coul_long.h b/src/CG-SPICA/pair_lj_spica_coul_long.h similarity index 85% rename from src/CG-SDK/pair_lj_sdk_coul_long.h rename to src/CG-SPICA/pair_lj_spica_coul_long.h index 6a81a921b5..dce60e5e77 100644 --- a/src/CG-SDK/pair_lj_sdk_coul_long.h +++ b/src/CG-SPICA/pair_lj_spica_coul_long.h @@ -17,21 +17,22 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/coul/long,PairLJSDKCoulLong); +PairStyle(lj/spica/coul/long,PairLJSPICACoulLong); +PairStyle(lj/sdk/coul/long,PairLJSPICACoulLong); // clang-format on #else -#ifndef LMP_PAIR_LJ_SDK_COUL_LONG_H -#define LMP_PAIR_LJ_SDK_COUL_LONG_H +#ifndef LMP_PAIR_LJ_SPICA_COUL_LONG_H +#define LMP_PAIR_LJ_SPICA_COUL_LONG_H #include "pair.h" namespace LAMMPS_NS { -class PairLJSDKCoulLong : public Pair { +class PairLJSPICACoulLong : public Pair { public: - PairLJSDKCoulLong(class LAMMPS *); - ~PairLJSDKCoulLong() override; + PairLJSPICACoulLong(class LAMMPS *); + ~PairLJSPICACoulLong() override; void compute(int, int) override; void settings(int, char **) override; void coeff(int, char **) override; @@ -55,7 +56,7 @@ class PairLJSDKCoulLong : public Pair { int **lj_type; // cutoff and offset for minimum of LJ potential - // to be used in SDK angle potential, which + // to be used in SPICA angle potential, which // uses only the repulsive part of the potential double **rminsq, **emin; diff --git a/src/CG-SDK/pair_lj_sdk_coul_msm.cpp b/src/CG-SPICA/pair_lj_spica_coul_msm.cpp similarity index 90% rename from src/CG-SDK/pair_lj_sdk_coul_msm.cpp rename to src/CG-SPICA/pair_lj_spica_coul_msm.cpp index fb7a1fdddc..536c01595c 100644 --- a/src/CG-SDK/pair_lj_sdk_coul_msm.cpp +++ b/src/CG-SPICA/pair_lj_spica_coul_msm.cpp @@ -17,7 +17,7 @@ This style is a simplified re-implementation of the CG/CMM pair style ------------------------------------------------------------------------- */ -#include "pair_lj_sdk_coul_msm.h" +#include "pair_lj_spica_coul_msm.h" #include "atom.h" #include "error.h" @@ -28,14 +28,14 @@ #include #include -#include "lj_sdk_common.h" +#include "lj_spica_common.h" using namespace LAMMPS_NS; -using namespace LJSDKParms; +using namespace LJSPICAParms; /* ---------------------------------------------------------------------- */ -PairLJSDKCoulMSM::PairLJSDKCoulMSM(LAMMPS *lmp) : PairLJSDKCoulLong(lmp) +PairLJSPICACoulMSM::PairLJSPICACoulMSM(LAMMPS *lmp) : PairLJSPICACoulLong(lmp) { ewaldflag = pppmflag = 0; msmflag = 1; @@ -45,7 +45,7 @@ PairLJSDKCoulMSM::PairLJSDKCoulMSM(LAMMPS *lmp) : PairLJSDKCoulLong(lmp) /* ---------------------------------------------------------------------- */ -void PairLJSDKCoulMSM::compute(int eflag, int vflag) +void PairLJSPICACoulMSM::compute(int eflag, int vflag) { if (force->kspace->scalar_pressure_flag) error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' with Pair style"); @@ -71,7 +71,7 @@ void PairLJSDKCoulMSM::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ template -void PairLJSDKCoulMSM::eval_msm() +void PairLJSPICACoulMSM::eval_msm() { int i,ii,j,jj,jtype,itable; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; @@ -187,6 +187,15 @@ void PairLJSDKCoulMSM::eval_msm() if (EFLAG) evdwl = r6inv*(lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - offset[itype][jtype]; + + } else if (ljt == LJ12_5) { + const double r5inv = r2inv*r2inv*sqrt(r2inv); + const double r7inv = r5inv*r2inv; + forcelj = r5inv*(lj1[itype][jtype]*r7inv + - lj2[itype][jtype]); + if (EFLAG) + evdwl = r5inv*(lj3[itype][jtype]*r7inv + - lj4[itype][jtype]) - offset[itype][jtype]; } forcelj *= factor_lj; if (EFLAG) evdwl *= factor_lj; @@ -215,7 +224,7 @@ void PairLJSDKCoulMSM::eval_msm() /* ---------------------------------------------------------------------- */ -double PairLJSDKCoulMSM::single(int i, int j, int itype, int jtype, +double PairLJSPICACoulMSM::single(int i, int j, int itype, int jtype, double rsq, double factor_coul, double factor_lj, double &fforce) @@ -283,6 +292,14 @@ double PairLJSDKCoulMSM::single(int i, int j, int itype, int jtype, - lj2[itype][jtype]); philj = r6inv*(lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - offset[itype][jtype]; + + } else if (ljt == LJ12_5) { + const double r5inv = r2inv*r2inv*sqrt(r2inv); + const double r7inv = r5inv*r2inv; + forcelj = r5inv*(lj1[itype][jtype]*r7inv + - lj2[itype][jtype]); + philj = r5inv*(lj3[itype][jtype]*r7inv + - lj4[itype][jtype]) - offset[itype][jtype]; } forcelj *= factor_lj; philj *= factor_lj; @@ -295,7 +312,7 @@ double PairLJSDKCoulMSM::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ -void *PairLJSDKCoulMSM::extract(const char *str, int &dim) +void *PairLJSPICACoulMSM::extract(const char *str, int &dim) { dim = 2; if (strcmp(str,"epsilon") == 0) return (void *) epsilon; diff --git a/src/CG-SDK/pair_lj_sdk_coul_msm.h b/src/CG-SPICA/pair_lj_spica_coul_msm.h similarity index 80% rename from src/CG-SDK/pair_lj_sdk_coul_msm.h rename to src/CG-SPICA/pair_lj_spica_coul_msm.h index 1b43f39ec9..be43b5ba52 100644 --- a/src/CG-SDK/pair_lj_sdk_coul_msm.h +++ b/src/CG-SPICA/pair_lj_spica_coul_msm.h @@ -17,20 +17,21 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/coul/msm,PairLJSDKCoulMSM); +PairStyle(lj/spica/coul/msm,PairLJSPICACoulMSM); +PairStyle(lj/sdk/coul/msm,PairLJSPICACoulMSM); // clang-format on #else -#ifndef LMP_PAIR_LJ_SDK_COUL_MSM_H -#define LMP_PAIR_LJ_SDK_COUL_MSM_H +#ifndef LMP_PAIR_LJ_SPICA_COUL_MSM_H +#define LMP_PAIR_LJ_SPICA_COUL_MSM_H -#include "pair_lj_sdk_coul_long.h" +#include "pair_lj_spica_coul_long.h" namespace LAMMPS_NS { -class PairLJSDKCoulMSM : public PairLJSDKCoulLong { +class PairLJSPICACoulMSM : public PairLJSPICACoulLong { public: - PairLJSDKCoulMSM(class LAMMPS *); + PairLJSPICACoulMSM(class LAMMPS *); void compute(int, int) override; double single(int, int, int, int, double, double, double, double &) override; void *extract(const char *, int &) override; diff --git a/src/Depend.sh b/src/Depend.sh index 0d49512c3e..90dfdbba7a 100755 --- a/src/Depend.sh +++ b/src/Depend.sh @@ -106,7 +106,7 @@ if (test $1 = "INTERLAYER") then fi if (test $1 = "KSPACE") then - depend CG-SDK + depend CG-SPICA depend CORESHELL depend DIELECTRIC depend GPU @@ -128,6 +128,10 @@ if (test $1 = "MANYBODY") then depend OPENMP fi +if (test $1 = "MC") then + depend MISC +fi + if (test $1 = "MEAM") then depend KOKKOS fi @@ -168,7 +172,7 @@ if (test $1 = "ML-SNAP") then depend ML-IAP fi -if (test $1 = "CG-SDK") then +if (test $1 = "CG-SPICA") then depend GPU depend KOKKOS depend OPENMP diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh index f13e87d317..1768ec024f 100755 --- a/src/GPU/Install.sh +++ b/src/GPU/Install.sh @@ -121,10 +121,10 @@ action pair_lj_expand_coul_long_gpu.cpp pair_lj_expand_coul_long.cpp action pair_lj_expand_coul_long_gpu.h pair_lj_expand_coul_long.cpp action pair_lj_gromacs_gpu.cpp pair_lj_gromacs.cpp action pair_lj_gromacs_gpu.h pair_lj_gromacs.h -action pair_lj_sdk_coul_long_gpu.cpp pair_lj_sdk_coul_long.cpp -action pair_lj_sdk_coul_long_gpu.h pair_lj_sdk_coul_long.cpp -action pair_lj_sdk_gpu.cpp pair_lj_sdk.cpp -action pair_lj_sdk_gpu.h pair_lj_sdk.cpp +action pair_lj_spica_coul_long_gpu.cpp pair_lj_spica_coul_long.cpp +action pair_lj_spica_coul_long_gpu.h pair_lj_spica_coul_long.cpp +action pair_lj_spica_gpu.cpp pair_lj_spica.cpp +action pair_lj_spica_gpu.h pair_lj_spica.cpp action pair_mie_cut_gpu.cpp pair_mie_cut.cpp action pair_mie_cut_gpu.h pair_mie_cut.h action pair_morse_gpu.cpp diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index 85b4f8e0e9..3ca57133a9 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -275,7 +275,7 @@ void FixGPU::init() // also disallow GPU neighbor lists for hybrid styles if (force->pair_match("^hybrid",0) != nullptr) { - auto hybrid = dynamic_cast( force->pair); + auto hybrid = dynamic_cast(force->pair); for (int i = 0; i < hybrid->nstyles; i++) if (!utils::strmatch(hybrid->keywords[i],"/gpu$")) force->pair->no_virial_fdotr_compute = 1; diff --git a/src/GPU/fix_nh_gpu.cpp b/src/GPU/fix_nh_gpu.cpp index e90be98d6b..53999fe52c 100644 --- a/src/GPU/fix_nh_gpu.cpp +++ b/src/GPU/fix_nh_gpu.cpp @@ -77,7 +77,7 @@ void FixNHGPU::remap() double oldlo,oldhi; double expfac; - auto * _noalias const x = (dbl3_t *) atom->x[0]; + dbl3_t * _noalias const x = (dbl3_t *) atom->x[0]; int *mask = atom->mask; int nlocal = atom->nlocal; double *h = domain->h; @@ -414,7 +414,7 @@ void FixNHGPU::nh_v_press() return; } - auto * _noalias const v = (dbl3_t *)atom->v[0]; + dbl3_t * _noalias const v = (dbl3_t *)atom->v[0]; int *mask = atom->mask; int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_spica_coul_long_gpu.cpp similarity index 86% rename from src/GPU/pair_lj_sdk_coul_long_gpu.cpp rename to src/GPU/pair_lj_spica_coul_long_gpu.cpp index 8638f3d21d..9c72fe5ed3 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_spica_coul_long_gpu.cpp @@ -15,7 +15,7 @@ Contributing author: Mike Brown (SNL) ------------------------------------------------------------------------- */ -#include "pair_lj_sdk_coul_long_gpu.h" +#include "pair_lj_spica_coul_long_gpu.h" #include "atom.h" #include "domain.h" @@ -41,34 +41,34 @@ using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition -int sdkl_gpu_init(const int ntypes, double **cutsq, int **lj_type, double **host_lj1, +int spical_gpu_init(const int ntypes, double **cutsq, int **lj_type, double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj4, double **offset, double *special_lj, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen, double **host_cut_ljsq, double host_cut_coulsq, double *host_special_coul, const double qqrd2e, const double g_ewald); -void sdkl_gpu_clear(); -int **sdkl_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, +void spical_gpu_clear(); +int **spical_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double *boxlo, double *prd); -void sdkl_gpu_compute(const int ago, const int inum, const int nall, double **host_x, +void spical_gpu_compute(const int ago, const int inum, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success, double *host_q, const int nlocal, double *boxlo, double *prd); -double sdkl_gpu_bytes(); +double spical_gpu_bytes(); -#include "lj_sdk_common.h" +#include "lj_spica_common.h" -using namespace LJSDKParms; +using namespace LJSPICAParms; /* ---------------------------------------------------------------------- */ -PairLJSDKCoulLongGPU::PairLJSDKCoulLongGPU(LAMMPS *lmp) : - PairLJSDKCoulLong(lmp), gpu_mode(GPU_FORCE) +PairLJSPICACoulLongGPU::PairLJSPICACoulLongGPU(LAMMPS *lmp) : + PairLJSPICACoulLong(lmp), gpu_mode(GPU_FORCE) { respa_enable = 0; reinitflag = 0; @@ -81,14 +81,14 @@ PairLJSDKCoulLongGPU::PairLJSDKCoulLongGPU(LAMMPS *lmp) : free all arrays ------------------------------------------------------------------------- */ -PairLJSDKCoulLongGPU::~PairLJSDKCoulLongGPU() +PairLJSPICACoulLongGPU::~PairLJSPICACoulLongGPU() { - sdkl_gpu_clear(); + spical_gpu_clear(); } /* ---------------------------------------------------------------------- */ -void PairLJSDKCoulLongGPU::compute(int eflag, int vflag) +void PairLJSPICACoulLongGPU::compute(int eflag, int vflag) { ev_init(eflag, vflag); @@ -110,7 +110,7 @@ void PairLJSDKCoulLongGPU::compute(int eflag, int vflag) domain->bbox(domain->sublo_lamda, domain->subhi_lamda, sublo, subhi); } inum = atom->nlocal; - firstneigh = sdkl_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, + firstneigh = spical_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag, atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom, host_start, &ilist, &numneigh, cpu_time, success, atom->q, domain->boxlo, domain->prd); @@ -119,7 +119,7 @@ void PairLJSDKCoulLongGPU::compute(int eflag, int vflag) ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; - sdkl_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh, + spical_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success, atom->q, atom->nlocal, domain->boxlo, domain->prd); } @@ -142,9 +142,9 @@ void PairLJSDKCoulLongGPU::compute(int eflag, int vflag) init specific to this pair style ------------------------------------------------------------------------- */ -void PairLJSDKCoulLongGPU::init_style() +void PairLJSPICACoulLongGPU::init_style() { - if (!atom->q_flag) error->all(FLERR, "Pair style lj/sdk/coul/long/gpu requires atom attribute q"); + if (!atom->q_flag) error->all(FLERR, "Pair style lj/spica/coul/long/gpu requires atom attribute q"); // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; @@ -177,7 +177,7 @@ void PairLJSDKCoulLongGPU::init_style() if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = - sdkl_gpu_init(atom->ntypes + 1, cutsq, lj_type, lj1, lj2, lj3, lj4, offset, force->special_lj, + spical_gpu_init(atom->ntypes + 1, cutsq, lj_type, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald); GPU_EXTRA::check_flag(success, error, world); @@ -187,15 +187,15 @@ void PairLJSDKCoulLongGPU::init_style() /* ---------------------------------------------------------------------- */ -double PairLJSDKCoulLongGPU::memory_usage() +double PairLJSPICACoulLongGPU::memory_usage() { double bytes = Pair::memory_usage(); - return bytes + sdkl_gpu_bytes(); + return bytes + spical_gpu_bytes(); } /* ---------------------------------------------------------------------- */ template -void PairLJSDKCoulLongGPU::cpu_compute(int start, int inum, int *ilist, int *numneigh, +void PairLJSPICACoulLongGPU::cpu_compute(int start, int inum, int *ilist, int *numneigh, int **firstneigh) { int i, j, ii, jj; @@ -307,6 +307,14 @@ void PairLJSDKCoulLongGPU::cpu_compute(int start, int inum, int *ilist, int *num if (EFLAG) evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; + + } else if (ljt == LJ12_5) { + const double r5inv = r2inv * r2inv * sqrt(r2inv); + const double r7inv = r5inv * r2inv; + forcelj = r5inv * (lj1[itype][jtype] * r7inv - lj2[itype][jtype]); + if (EFLAG) + evdwl = + r5inv * (lj3[itype][jtype] * r7inv - lj4[itype][jtype]) - offset[itype][jtype]; } if (EFLAG) evdwl *= factor_lj; diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.h b/src/GPU/pair_lj_spica_coul_long_gpu.h similarity index 73% rename from src/GPU/pair_lj_sdk_coul_long_gpu.h rename to src/GPU/pair_lj_spica_coul_long_gpu.h index 02cac49d0b..3fd267fe5a 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.h +++ b/src/GPU/pair_lj_spica_coul_long_gpu.h @@ -13,21 +13,22 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/coul/long/gpu,PairLJSDKCoulLongGPU); +PairStyle(lj/spica/coul/long/gpu,PairLJSPICACoulLongGPU); +PairStyle(lj/sdk/coul/long/gpu,PairLJSPICACoulLongGPU); // clang-format on #else -#ifndef LMP_PAIR_LJ_SDK_COUL_LONG_GPU_H -#define LMP_PAIR_LJ_SDK_COUL_LONG_GPU_H +#ifndef LMP_PAIR_LJ_SPICA_COUL_LONG_GPU_H +#define LMP_PAIR_LJ_SPICA_COUL_LONG_GPU_H -#include "pair_lj_sdk_coul_long.h" +#include "pair_lj_spica_coul_long.h" namespace LAMMPS_NS { -class PairLJSDKCoulLongGPU : public PairLJSDKCoulLong { +class PairLJSPICACoulLongGPU : public PairLJSPICACoulLong { public: - PairLJSDKCoulLongGPU(LAMMPS *lmp); - ~PairLJSDKCoulLongGPU() override; + PairLJSPICACoulLongGPU(LAMMPS *lmp); + ~PairLJSPICACoulLongGPU() override; template void cpu_compute(int, int, int *, int *, int **); void compute(int, int) override; void init_style() override; diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_spica_gpu.cpp similarity index 83% rename from src/GPU/pair_lj_sdk_gpu.cpp rename to src/GPU/pair_lj_spica_gpu.cpp index 21e079e06f..394480428c 100644 --- a/src/GPU/pair_lj_sdk_gpu.cpp +++ b/src/GPU/pair_lj_spica_gpu.cpp @@ -15,7 +15,7 @@ Contributing author: Mike Brown (SNL) ------------------------------------------------------------------------- */ -#include "pair_lj_sdk_gpu.h" +#include "pair_lj_spica_gpu.h" #include "atom.h" #include "domain.h" @@ -32,29 +32,29 @@ using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition -int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types, double **host_lj1, +int spica_gpu_init(const int ntypes, double **cutsq, int **cg_types, double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj4, double **offset, double *special_lj, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); -void sdk_gpu_clear(); -int **sdk_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, +void spica_gpu_clear(); +int **spica_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); -void sdk_gpu_compute(const int ago, const int inum, const int nall, double **host_x, int *host_type, +void spica_gpu_compute(const int ago, const int inum, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success); -double sdk_gpu_bytes(); +double spica_gpu_bytes(); -#include "lj_sdk_common.h" +#include "lj_spica_common.h" -using namespace LJSDKParms; +using namespace LJSPICAParms; /* ---------------------------------------------------------------------- */ -PairLJSDKGPU::PairLJSDKGPU(LAMMPS *lmp) : PairLJSDK(lmp), gpu_mode(GPU_FORCE) +PairLJSPICAGPU::PairLJSPICAGPU(LAMMPS *lmp) : PairLJSPICA(lmp), gpu_mode(GPU_FORCE) { respa_enable = 0; reinitflag = 0; @@ -67,14 +67,14 @@ PairLJSDKGPU::PairLJSDKGPU(LAMMPS *lmp) : PairLJSDK(lmp), gpu_mode(GPU_FORCE) free all arrays ------------------------------------------------------------------------- */ -PairLJSDKGPU::~PairLJSDKGPU() +PairLJSPICAGPU::~PairLJSPICAGPU() { - sdk_gpu_clear(); + spica_gpu_clear(); } /* ---------------------------------------------------------------------- */ -void PairLJSDKGPU::compute(int eflag, int vflag) +void PairLJSPICAGPU::compute(int eflag, int vflag) { ev_init(eflag, vflag); @@ -97,7 +97,7 @@ void PairLJSDKGPU::compute(int eflag, int vflag) } inum = atom->nlocal; firstneigh = - sdk_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag, + spica_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag, atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom, host_start, &ilist, &numneigh, cpu_time, success); } else { @@ -105,7 +105,7 @@ void PairLJSDKGPU::compute(int eflag, int vflag) ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; - sdk_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh, + spica_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success); } if (!success) error->one(FLERR, "Insufficient memory on accelerator"); @@ -127,7 +127,7 @@ void PairLJSDKGPU::compute(int eflag, int vflag) init specific to this pair style ------------------------------------------------------------------------- */ -void PairLJSDKGPU::init_style() +void PairLJSPICAGPU::init_style() { // Repeat cutsq calculation because done after call to init_style @@ -149,7 +149,7 @@ void PairLJSDKGPU::init_style() int maxspecial = 0; if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; - int success = sdk_gpu_init(atom->ntypes + 1, cutsq, lj_type, lj1, lj2, lj3, lj4, offset, + int success = spica_gpu_init(atom->ntypes + 1, cutsq, lj_type, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success, error, world); @@ -159,15 +159,15 @@ void PairLJSDKGPU::init_style() /* ---------------------------------------------------------------------- */ -double PairLJSDKGPU::memory_usage() +double PairLJSPICAGPU::memory_usage() { double bytes = Pair::memory_usage(); - return bytes + sdk_gpu_bytes(); + return bytes + spica_gpu_bytes(); } /* ---------------------------------------------------------------------- */ template -void PairLJSDKGPU::cpu_compute(int start, int inum, int *ilist, int *numneigh, int **firstneigh) +void PairLJSPICAGPU::cpu_compute(int start, int inum, int *ilist, int *numneigh, int **firstneigh) { int i, j, ii, jj, jtype; double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; @@ -228,6 +228,13 @@ void PairLJSDKGPU::cpu_compute(int start, int inum, int *ilist, int *numneigh, i forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); if (EFLAG) evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; + + } else if (ljt == LJ12_5) { + const double r5inv = r2inv * r2inv * sqrt(r2inv); + const double r7inv = r5inv * r2inv; + forcelj = r5inv * (lj1[itype][jtype] * r7inv - lj2[itype][jtype]); + if (EFLAG) + evdwl = r5inv * (lj3[itype][jtype] * r7inv - lj4[itype][jtype]) - offset[itype][jtype]; } else continue; diff --git a/src/GPU/pair_lj_sdk_gpu.h b/src/GPU/pair_lj_spica_gpu.h similarity index 79% rename from src/GPU/pair_lj_sdk_gpu.h rename to src/GPU/pair_lj_spica_gpu.h index 529349ed0d..e8953d90da 100644 --- a/src/GPU/pair_lj_sdk_gpu.h +++ b/src/GPU/pair_lj_spica_gpu.h @@ -13,21 +13,22 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/gpu,PairLJSDKGPU); +PairStyle(lj/spica/gpu,PairLJSPICAGPU); +PairStyle(lj/sdk/gpu,PairLJSPICAGPU); // clang-format on #else -#ifndef LMP_PAIR_LJ_SDK_GPU_H -#define LMP_PAIR_LJ_SDK_GPU_H +#ifndef LMP_PAIR_LJ_SPICA_GPU_H +#define LMP_PAIR_LJ_SPICA_GPU_H -#include "pair_lj_sdk.h" +#include "pair_lj_spica.h" namespace LAMMPS_NS { -class PairLJSDKGPU : public PairLJSDK { +class PairLJSPICAGPU : public PairLJSPICA { public: - PairLJSDKGPU(LAMMPS *lmp); - ~PairLJSDKGPU() override; + PairLJSPICAGPU(LAMMPS *lmp); + ~PairLJSPICAGPU() override; template void cpu_compute(int, int, int *, int *, int **); void compute(int, int) override; void init_style() override; diff --git a/src/GRANULAR/compute_contact_atom.cpp b/src/GRANULAR/compute_contact_atom.cpp index 5a07d14eb8..91511f57ec 100644 --- a/src/GRANULAR/compute_contact_atom.cpp +++ b/src/GRANULAR/compute_contact_atom.cpp @@ -18,6 +18,7 @@ #include "comm.h" #include "error.h" #include "force.h" +#include "group.h" #include "memory.h" #include "modify.h" #include "neigh_list.h" @@ -34,7 +35,16 @@ ComputeContactAtom::ComputeContactAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), contact(nullptr) { - if (narg != 3) error->all(FLERR,"Illegal compute contact/atom command"); + if (narg != 3 && narg != 4) error->all(FLERR,"Illegal compute contact/atom command"); + + jgroup = group->find("all"); + jgroupbit = group->bitmask[jgroup]; + if (narg == 4) { + group2 = utils::strdup(arg[3]); + jgroup = group->find(group2); + if (jgroup == -1) error->all(FLERR, "Compute contact/atom group2 ID does not exist"); + jgroupbit = group->bitmask[jgroup]; + } peratom_flag = 1; size_peratom_cols = 0; @@ -115,33 +125,41 @@ void ComputeContactAtom::compute_peratom() int *mask = atom->mask; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; + bool update_i_flag, update_j_flag; for (i = 0; i < nall; i++) contact[i] = 0.0; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - if (mask[i] & groupbit) { - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - radi = radius[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; + // Only proceed if i is either part of the compute group or will contribute to contacts + if (! (mask[i] & groupbit) && ! (mask[i] & jgroupbit)) continue; - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - radsum = radi + radius[j]; - radsumsq = radsum*radsum; - if (rsq <= radsumsq) { - contact[i] += 1.0; - contact[j] += 1.0; - } + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + radi = radius[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + // Only tally for atoms in compute group (groupbit) if neighbor is in group2 (jgroupbit) + update_i_flag = (mask[i] & groupbit) && (mask[j] & jgroupbit); + update_j_flag = (mask[j] & groupbit) && (mask[i] & jgroupbit); + if (! update_i_flag && ! update_j_flag) continue; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + radsum = radi + radius[j]; + radsumsq = radsum * radsum; + if (rsq <= radsumsq) { + if (update_i_flag) contact[i] += 1.0; + if (update_j_flag) contact[j] += 1.0; } } } diff --git a/src/GRANULAR/compute_contact_atom.h b/src/GRANULAR/compute_contact_atom.h index f01815e666..5262c1b29b 100644 --- a/src/GRANULAR/compute_contact_atom.h +++ b/src/GRANULAR/compute_contact_atom.h @@ -37,6 +37,10 @@ class ComputeContactAtom : public Compute { private: int nmax; + + char *group2; + int jgroup, jgroupbit; + class NeighList *list; double *contact; }; diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 6ad96be466..cfdf0356f7 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -294,8 +294,8 @@ action pair_lj_gromacs_coul_gromacs_kokkos.cpp pair_lj_gromacs_coul_gromacs.cpp action pair_lj_gromacs_coul_gromacs_kokkos.h pair_lj_gromacs_coul_gromacs.h action pair_lj_gromacs_kokkos.cpp pair_lj_gromacs.cpp action pair_lj_gromacs_kokkos.h pair_lj_gromacs.h -action pair_lj_sdk_kokkos.cpp pair_lj_sdk.cpp -action pair_lj_sdk_kokkos.h pair_lj_sdk.h +action pair_lj_spica_kokkos.cpp pair_lj_spica.cpp +action pair_lj_spica_kokkos.h pair_lj_spica.h action pair_meam_kokkos.cpp pair_meam.cpp action pair_meam_kokkos.h pair_meam.h action pair_morse_kokkos.cpp diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_spica_kokkos.cpp similarity index 84% rename from src/KOKKOS/pair_lj_sdk_kokkos.cpp rename to src/KOKKOS/pair_lj_spica_kokkos.cpp index aed03f157d..4e77edb200 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_kokkos.cpp @@ -12,7 +12,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "pair_lj_sdk_kokkos.h" +#include "pair_lj_spica_kokkos.h" #include "atom_kokkos.h" #include "atom_masks.h" @@ -26,13 +26,13 @@ #include "respa.h" #include "update.h" -#include "lj_sdk_common.h" +#include "lj_spica_common.h" #include #include using namespace LAMMPS_NS; -using namespace LJSDKParms; +using namespace LJSPICAParms; #define KOKKOS_CUDA_MAX_THREADS 256 #define KOKKOS_CUDA_MIN_BLOCKS 8 @@ -40,7 +40,7 @@ using namespace LJSDKParms; /* ---------------------------------------------------------------------- */ template -PairLJSDKKokkos::PairLJSDKKokkos(LAMMPS *lmp) : PairLJSDK(lmp) +PairLJSPICAKokkos::PairLJSPICAKokkos(LAMMPS *lmp) : PairLJSPICA(lmp) { respa_enable = 0; @@ -54,7 +54,7 @@ PairLJSDKKokkos::PairLJSDKKokkos(LAMMPS *lmp) : PairLJSDK(lmp) /* ---------------------------------------------------------------------- */ template -PairLJSDKKokkos::~PairLJSDKKokkos() +PairLJSPICAKokkos::~PairLJSPICAKokkos() { if (copymode) return; @@ -68,7 +68,7 @@ PairLJSDKKokkos::~PairLJSDKKokkos() /* ---------------------------------------------------------------------- */ template -void PairLJSDKKokkos::compute(int eflag_in, int vflag_in) +void PairLJSPICAKokkos::compute(int eflag_in, int vflag_in) { eflag = eflag_in; vflag = vflag_in; @@ -112,7 +112,7 @@ void PairLJSDKKokkos::compute(int eflag_in, int vflag_in) // loop over neighbors of my atoms - EV_FLOAT ev = pair_compute,void >(this,(NeighListKokkos*)list); + EV_FLOAT ev = pair_compute,void >(this,(NeighListKokkos*)list); if (eflag) eng_vdwl += ev.evdwl; if (vflag_global) { @@ -141,7 +141,7 @@ void PairLJSDKKokkos::compute(int eflag_in, int vflag_in) template template KOKKOS_INLINE_FUNCTION -F_FLOAT PairLJSDKKokkos:: +F_FLOAT PairLJSPICAKokkos:: compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { (void) i; (void) j; @@ -167,19 +167,25 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c const double r6inv = r2inv*r2inv*r2inv; return r6inv*(lj_1*r6inv - lj_2) * r2inv; + } else if (ljt == LJ12_5) { + + const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); + const F_FLOAT r7inv = r5inv*r2inv; + return r5inv*(lj_1*r7inv - lj_2) * r2inv; + } - if (ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6) return 0.0;*/ + if (ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6 && ljt!=LJ12_5) return 0.0;*/ const F_FLOAT r4inv=r2inv*r2inv; const F_FLOAT r6inv=r2inv*r4inv; - const F_FLOAT a = ljt==LJ12_4?r4inv:r6inv; - const F_FLOAT b = ljt==LJ12_4?r4inv:(ljt==LJ9_6?1.0/sqrt(r2inv):r2inv); + const F_FLOAT a = ljt==LJ12_4?r4inv:(ljt==LJ12_5?r4inv*sqrt(r2inv):r6inv); + const F_FLOAT b = ljt==LJ12_4?r4inv:(ljt==LJ9_6?1.0/sqrt(r2inv):(ljt==LJ12_5?r2inv*sqrt(r2inv):r2inv)); return a* ( lj_1*r6inv*b - lj_2 * r2inv); } template template KOKKOS_INLINE_FUNCTION -F_FLOAT PairLJSDKKokkos:: +F_FLOAT PairLJSPICAKokkos:: compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { (void) i; (void) j; @@ -203,6 +209,11 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c } else if (ljt == LJ12_6) { const double r6inv = r2inv*r2inv*r2inv; return r6inv*(lj_3*r6inv - lj_4) - offset; + + } else if (ljt == LJ12_5) { + const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); + const F_FLOAT r7inv = r5inv*r2inv; + return r5inv*(lj_3*r7inv - lj_4) - offset; } else return 0.0; } @@ -212,15 +223,15 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c ------------------------------------------------------------------------- */ template -void PairLJSDKKokkos::allocate() +void PairLJSPICAKokkos::allocate() { - PairLJSDK::allocate(); + PairLJSPICA::allocate(); int n = atom->ntypes; memory->destroy(cutsq); memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); - k_params = Kokkos::DualView("PairLJSDK::params",n+1,n+1); + k_params = Kokkos::DualView("PairLJSPICA::params",n+1,n+1); params = k_params.template view(); } @@ -229,11 +240,11 @@ void PairLJSDKKokkos::allocate() ------------------------------------------------------------------------- */ template -void PairLJSDKKokkos::settings(int narg, char **arg) +void PairLJSPICAKokkos::settings(int narg, char **arg) { if (narg > 2) error->all(FLERR,"Illegal pair_style command"); - PairLJSDK::settings(1,arg); + PairLJSPICA::settings(1,arg); } /* ---------------------------------------------------------------------- @@ -241,9 +252,9 @@ void PairLJSDKKokkos::settings(int narg, char **arg) ------------------------------------------------------------------------- */ template -void PairLJSDKKokkos::init_style() +void PairLJSPICAKokkos::init_style() { - PairLJSDK::init_style(); + PairLJSPICA::init_style(); // error if rRESPA with inner levels @@ -270,9 +281,9 @@ void PairLJSDKKokkos::init_style() ------------------------------------------------------------------------- */ template -double PairLJSDKKokkos::init_one(int i, int j) +double PairLJSPICAKokkos::init_one(int i, int j) { - double cutone = PairLJSDK::init_one(i,j); + double cutone = PairLJSPICA::init_one(i,j); k_params.h_view(i,j).lj1 = lj1[i][j]; k_params.h_view(i,j).lj2 = lj2[i][j]; @@ -297,9 +308,9 @@ double PairLJSDKKokkos::init_one(int i, int j) namespace LAMMPS_NS { -template class PairLJSDKKokkos; +template class PairLJSPICAKokkos; #ifdef LMP_KOKKOS_GPU -template class PairLJSDKKokkos; +template class PairLJSPICAKokkos; #endif } diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.h b/src/KOKKOS/pair_lj_spica_kokkos.h similarity index 65% rename from src/KOKKOS/pair_lj_sdk_kokkos.h rename to src/KOKKOS/pair_lj_spica_kokkos.h index edc42c7f6a..ba6c996df4 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.h +++ b/src/KOKKOS/pair_lj_spica_kokkos.h @@ -13,31 +13,34 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/kk,PairLJSDKKokkos); -PairStyle(lj/sdk/kk/device,PairLJSDKKokkos); -PairStyle(lj/sdk/kk/host,PairLJSDKKokkos); +PairStyle(lj/spica/kk,PairLJSPICAKokkos); +PairStyle(lj/spica/kk/device,PairLJSPICAKokkos); +PairStyle(lj/spica/kk/host,PairLJSPICAKokkos); +PairStyle(lj/sdk/kk,PairLJSPICAKokkos); +PairStyle(lj/sdk/kk/device,PairLJSPICAKokkos); +PairStyle(lj/sdk/kk/host,PairLJSPICAKokkos); // clang-format on #else // clang-format off -#ifndef LMP_PAIR_LJ_SDK_KOKKOS_H -#define LMP_PAIR_LJ_SDK_KOKKOS_H +#ifndef LMP_PAIR_LJ_SPICA_KOKKOS_H +#define LMP_PAIR_LJ_SPICA_KOKKOS_H #include "pair_kokkos.h" -#include "pair_lj_sdk.h" +#include "pair_lj_spica.h" #include "neigh_list_kokkos.h" namespace LAMMPS_NS { template -class PairLJSDKKokkos : public PairLJSDK { +class PairLJSPICAKokkos : public PairLJSPICA { public: enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF}; enum {COUL_FLAG=0}; typedef DeviceType device_type; typedef ArrayTypes AT; - PairLJSDKKokkos(class LAMMPS *); - ~PairLJSDKKokkos() override; + PairLJSPICAKokkos(class LAMMPS *); + ~PairLJSPICAKokkos() override; void compute(int, int) override; @@ -95,17 +98,17 @@ class PairLJSDKKokkos : public PairLJSDK { int nlocal,nall,eflag,vflag; void allocate() override; - friend struct PairComputeFunctor; - friend struct PairComputeFunctor; - friend struct PairComputeFunctor; - friend struct PairComputeFunctor; - friend struct PairComputeFunctor; - friend struct PairComputeFunctor; - friend EV_FLOAT pair_compute_neighlist(PairLJSDKKokkos*,NeighListKokkos*); - friend EV_FLOAT pair_compute_neighlist(PairLJSDKKokkos*,NeighListKokkos*); - friend EV_FLOAT pair_compute_neighlist(PairLJSDKKokkos*,NeighListKokkos*); - friend EV_FLOAT pair_compute(PairLJSDKKokkos*,NeighListKokkos*); - friend void pair_virial_fdotr_compute(PairLJSDKKokkos*); + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend EV_FLOAT pair_compute_neighlist(PairLJSPICAKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairLJSPICAKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairLJSPICAKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute(PairLJSPICAKokkos*,NeighListKokkos*); + friend void pair_virial_fdotr_compute(PairLJSPICAKokkos*); }; } diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h index afc9df6cc6..6fdb6a3a20 100644 --- a/src/MC/fix_bond_break.h +++ b/src/MC/fix_bond_break.h @@ -25,6 +25,7 @@ FixStyle(bond/break,FixBondBreak); namespace LAMMPS_NS { class FixBondBreak : public Fix { + friend class FixSRPREACT; public: FixBondBreak(class LAMMPS *, int, char **); ~FixBondBreak() override; diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h index 929e656722..469394af32 100644 --- a/src/MC/fix_bond_create.h +++ b/src/MC/fix_bond_create.h @@ -25,6 +25,7 @@ FixStyle(bond/create,FixBondCreate); namespace LAMMPS_NS { class FixBondCreate : public Fix { + friend class FixSRPREACT; public: FixBondCreate(class LAMMPS *, int, char **); ~FixBondCreate() override; diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index db1c59ada9..12bd6938aa 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -242,14 +242,39 @@ void FixMDIQM::init() reallocate(); - int ierr = MDI_Send_command(">NATOMS", mdicomm); - if (ierr) error->all(FLERR, "MDI: >NATOMS command"); - int n = static_cast (atom->natoms); - ierr = MDI_Send(&n, 1, MDI_INT, mdicomm); - if (ierr) error->all(FLERR, "MDI: >NATOMS data"); + int natoms_exists; + int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &natoms_exists); + if (ierr) error->all(FLERR, "MDI: >NATOMS command check"); + if ( natoms_exists ) { - if (elements) send_elements(); - else send_types(); + ierr = MDI_Send_command(">NATOMS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >NATOMS command"); + int n = static_cast (atom->natoms); + ierr = MDI_Send(&n, 1, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >NATOMS data"); + + } else { // confirm that the engine's NATOMS is correct + + ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: natoms ) error->all(FLERR, "MDI: Engine has the wrong number of atoms, and does not support the >NATOMS command."); + + } + + int elements_exists; + int types_exists; + ierr = MDI_Check_command_exists("@DEFAULT", ">ELEMENTS", mdicomm, &elements_exists); + if (ierr) error->all(FLERR, "MDI: >ELEMENTS command check"); + ierr = MDI_Check_command_exists("@DEFAULT", ">TYPES", mdicomm, &types_exists); + if (ierr) error->all(FLERR, "MDI: >TYPES command check"); + if ( elements && elements_exists ) { + send_elements(); + } else if ( types_exists ) { + send_types(); + } send_box(); } @@ -502,13 +527,18 @@ void FixMDIQM::send_box() { double cell[9]; - int ierr = MDI_Send_command(">CELL_DISPL", mdicomm); - if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command"); - cell[0] = domain->boxlo[0] * lmp2mdi_length; - cell[1] = domain->boxlo[1] * lmp2mdi_length; - cell[2] = domain->boxlo[2] * lmp2mdi_length; - ierr = MDI_Send(cell, 3, MDI_DOUBLE, mdicomm); - if (ierr) error->all(FLERR, "MDI: >CELL_DISPL data"); + int celldispl_exists; + int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &celldispl_exists); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command check"); + if ( celldispl_exists ) { + ierr = MDI_Send_command(">CELL_DISPL", mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command"); + cell[0] = domain->boxlo[0] * lmp2mdi_length; + cell[1] = domain->boxlo[1] * lmp2mdi_length; + cell[2] = domain->boxlo[2] * lmp2mdi_length; + ierr = MDI_Send(cell, 3, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL data"); + } ierr = MDI_Send_command(">CELL", mdicomm); if (ierr) error->all(FLERR, "MDI: >CELL command"); @@ -521,6 +551,10 @@ void FixMDIQM::send_box() cell[6] = domain->xz; cell[7] = domain->yz; cell[8] = domain->boxhi[2] - domain->boxlo[2]; + + // convert the cell units to bohr + for (int icell = 0; icell < 9; icell++) cell[icell] *= lmp2mdi_length; + ierr = MDI_Send(cell, 9, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: >CELL data"); } diff --git a/src/MISC/Install.sh b/src/MISC/Install.sh new file mode 100644 index 0000000000..b6ba8a13fe --- /dev/null +++ b/src/MISC/Install.sh @@ -0,0 +1,55 @@ +# Install/Uninstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +mode=$1 + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +# arg1 = file, arg2 = file it depends on + +action () { + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi + fi +} + +# package files without dependencies +action bond_special.cpp +action bond_special.h +action compute_viscosity_cos.cpp +action compute_viscosity_cos.h +action fix_accelerate_cos.cpp +action fix_accelerate_cos.h +action fix_imd.cpp +action fix_imd.h +action fix_ipi.cpp +action fix_ipi.h +action fix_srp.cpp +action fix_srp.h +action pair_agni.cpp +action pair_agni.h +action pair_list.cpp +action pair_list.h +action pair_srp.cpp +action pair_srp.h +action pair_tracker.cpp +action pair_tracker.h + +# package files with dependencies +action pair_srp_react.cpp fix_bond_break.h +action pair_srp_react.h fix_bond_break.h +action fix_srp_react.cpp fix_bond_break.h +action fix_srp_react.h fix_bond_break.h diff --git a/src/MISC/fix_srp.cpp b/src/MISC/fix_srp.cpp index 1fb15aafd3..f4f9abc629 100644 --- a/src/MISC/fix_srp.cpp +++ b/src/MISC/fix_srp.cpp @@ -68,6 +68,8 @@ FixSRP::FixSRP(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) btype = -1; bptype = -1; + pair_name = "srp"; + // zero for (int i = 0; i < atom->nmax; i++) for (int m = 0; m < 2; m++) @@ -101,15 +103,11 @@ int FixSRP::setmask() void FixSRP::init() { - if (force->pair_match("hybrid",1) == nullptr && force->pair_match("hybrid/overlay",1) == nullptr) - error->all(FLERR,"Cannot use pair srp without pair_style hybrid"); + if (!force->pair_match("^hybrid",0)) + error->all(FLERR,"Cannot use pair {} without pair_style hybrid", pair_name); - int has_rigid = 0; - for (int i = 0; i < modify->nfix; i++) - if (utils::strmatch(modify->fix[i]->style,"^rigid")) ++has_rigid; - - if (has_rigid > 0) - error->all(FLERR,"Pair srp is not compatible with rigid fixes."); + if (modify->get_fix_by_style("^rigid").size() > 0) + error->all(FLERR,"Pair {} is not compatible with rigid fixes.", pair_name); if ((bptype < 1) || (bptype > atom->ntypes)) error->all(FLERR,"Illegal bond particle type"); @@ -118,11 +116,10 @@ void FixSRP::init() // because this fix's pre_exchange() creates per-atom data structure // that data must be current for atom migration to carry it along - for (int i = 0; i < modify->nfix; i++) { - if (modify->fix[i] == this) break; - if (modify->fix[i]->pre_exchange_migrate) - error->all(FLERR,"Fix SRP comes after a fix which " - "migrates atoms in pre_exchange"); + for (auto ifix : modify->get_fix_list()) { + if (ifix == this) break; + if (ifix->pre_exchange_migrate) + error->all(FLERR,"Fix {} comes after a fix which migrates atoms in pre_exchange", style); } // setup neigh exclusions for diff atom types @@ -274,8 +271,8 @@ void FixSRP::setup_pre_force(int /*zz*/) // stop if cutghost is insufficient if (cutneighmax_srp > cutghostmin) - error->all(FLERR,"Communication cutoff too small for fix srp. " - "Need {:.8}, current {:.8}", cutneighmax_srp, cutghostmin); + error->all(FLERR,"Communication cutoff too small for fix {}. " + "Need {:.8}, current {:.8}", style, cutneighmax_srp, cutghostmin); // assign tags for new atoms, update map atom->tag_extend(); @@ -345,11 +342,11 @@ void FixSRP::pre_exchange() if (atom->type[ii] != bptype) continue; i = atom->map(static_cast(array[ii][0])); - if (i < 0) error->all(FLERR,"Fix SRP failed to map atom"); + if (i < 0) error->all(FLERR,"Fix {} failed to map atom", style); i = domain->closest_image(ii,i); j = atom->map(static_cast(array[ii][1])); - if (j < 0) error->all(FLERR,"Fix SRP failed to map atom"); + if (j < 0) error->all(FLERR,"Fix {} failed to map atom", style); j = domain->closest_image(ii,j); // position of bond particle ii diff --git a/src/MISC/fix_srp.h b/src/MISC/fix_srp.h index d0e2da1483..48f1f77a86 100644 --- a/src/MISC/fix_srp.h +++ b/src/MISC/fix_srp.h @@ -54,9 +54,10 @@ class FixSRP : public Fix { double **array; - private: + protected: int btype; int bptype; + std::string pair_name; }; } // namespace LAMMPS_NS diff --git a/src/MISC/fix_srp_react.cpp b/src/MISC/fix_srp_react.cpp new file mode 100644 index 0000000000..7ead11314b --- /dev/null +++ b/src/MISC/fix_srp_react.cpp @@ -0,0 +1,145 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Vaibhav Palkar (Kuksenok Lab, Clemson University) + based on the pair srp code by Timothy Sirk (ARL) + +This pair style interfaces the pair style srp with the stochastic reaction +fixes bond/break and bond/create by updating pseudo beads corresponding to +bonds as bond breaking and formation takes place. This is useful in +simulation of reactions in polymers with soft potentials such as DPD. + +See the doc page for pair_style srp/react command for usage instructions. + +There is an example script for this package in examples/PACKAGES/srp_react/. +------------------------------------------------------------------------- */ + +#include "fix_srp_react.h" + +#include "modify.h" +#include "neighbor.h" + +#include "fix_bond_break.h" +#include "fix_bond_create.h" + +#include + +using namespace LAMMPS_NS; +using namespace FixConst; + +// clang-format on +/* ---------------------------------------------------------------------- */ + +FixSRPREACT::FixSRPREACT(LAMMPS *lmp, int narg, char **arg) : + FixSRP(lmp, narg, arg), f_bb(nullptr), idbreak(nullptr), f_bc(nullptr), idcreate(nullptr) +{ + pair_name = "srp/react"; +} + +/* ---------------------------------------------------------------------- */ + +FixSRPREACT::~FixSRPREACT() +{ + // free memory + delete[] idbreak; + delete[] idcreate; +} + +/* ---------------------------------------------------------------------- */ + +int FixSRPREACT::setmask() +{ + int mask = 0; + mask |= PRE_FORCE; + mask |= PRE_EXCHANGE; + mask |= POST_RUN; + mask |= POST_NEIGHBOR; + + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixSRPREACT::init() +{ + FixSRP::init(); + + // find fix bond break + if (idbreak) f_bb = (FixBondBreak *) modify->get_fix_by_id(idbreak); + + // find fix bond create + if (idcreate) f_bc = (FixBondCreate *) modify->get_fix_by_id(idcreate); +} + +/* ---------------------------------------------------------------------- + rebuild bond particle array +------------------------------------------------------------------------- */ +void FixSRPREACT::post_neighbor() +{ + // store ncalls as it is reset in fix srp setup pre force + int ncalls = neighbor->ncalls; + + if (f_bb) { + if (f_bb->breakcount) { + setup_pre_force(0); + + //reset break count before exiting + // not reseting breakcount would lead to redundant rebuilds + f_bb->breakcount = 0; + + // count additional call during setup_pre_force + neighbor->ncalls = ncalls + 1; + } + } + + if (f_bc) { + if (f_bc->createcount) { + setup_pre_force(0); + + //reset create count before exiting + // not reseting createcount would lead to redundant rebuilds + f_bc->createcount = 0; + + // count additional call during setup_pre_force + neighbor->ncalls = ncalls + 1; + } + } +} + +/* ---------------------------------------------------------------------- + interface with pair class + in addition to bond type and bond particle type, + pair srp react sets id of either fix bond break or bond create +------------------------------------------------------------------------- */ + +int FixSRPREACT::modify_param(int /*narg*/, char **arg) +{ + if (strcmp(arg[0], "btype") == 0) { + btype = utils::inumeric(FLERR, arg[1], false, lmp); + return 2; + } + if (strcmp(arg[0], "bptype") == 0) { + bptype = utils::inumeric(FLERR, arg[1], false, lmp); + return 2; + } + if (strcmp(arg[0], "bond/break") == 0) { + idbreak = utils::strdup(arg[1]); + return 2; + } + if (strcmp(arg[0], "bond/create") == 0) { + idcreate = utils::strdup(arg[1]); + return 2; + } + return 0; +} diff --git a/src/MISC/fix_srp_react.h b/src/MISC/fix_srp_react.h new file mode 100644 index 0000000000..e892631416 --- /dev/null +++ b/src/MISC/fix_srp_react.h @@ -0,0 +1,44 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(SRPREACT,FixSRPREACT); +// clang-format on +#else + +#ifndef LMP_FIX_SRP_REACT_H +#define LMP_FIX_SRP_REACT_H + +#include "fix_srp.h" + +namespace LAMMPS_NS { + +class FixSRPREACT : public FixSRP { + public: + FixSRPREACT(class LAMMPS *, int, char **); + ~FixSRPREACT() override; + int setmask() override; + void init() override; + void post_neighbor() override; + int modify_param(int, char **) override; + + private: + class FixBondBreak *f_bb; + char *idbreak; + class FixBondCreate *f_bc; + char *idcreate; +}; +} // namespace LAMMPS_NS +#endif +#endif diff --git a/src/MISC/pair_srp.cpp b/src/MISC/pair_srp.cpp index 3667d0a2c2..bb731cdc32 100644 --- a/src/MISC/pair_srp.cpp +++ b/src/MISC/pair_srp.cpp @@ -33,7 +33,6 @@ Please contact Timothy Sirk for questions (tim.sirk@us.army.mil). #include "comm.h" #include "domain.h" #include "error.h" -#include "fix.h" #include "fix_srp.h" #include "force.h" #include "memory.h" @@ -84,7 +83,7 @@ PairSRP::PairSRP(LAMMPS *lmp) : Pair(lmp), fix_id(nullptr) // will be invoked before other fixes that migrate atoms // this is checked for in FixSRP - f_srp = dynamic_cast( modify->add_fix(fmt::format("{:02d}_FIX_SRP all SRP",srp_instance))); + f_srp = dynamic_cast(modify->add_fix(fmt::format("{:02d}_FIX_SRP all SRP", srp_instance))); ++srp_instance; } @@ -126,7 +125,7 @@ PairSRP::~PairSRP() } // check nfix in case all fixes have already been deleted - if (modify->nfix) modify->delete_fix(f_srp->id); + if (modify->nfix && modify->get_fix_by_id(f_srp->id)!=nullptr) modify->delete_fix(f_srp->id); } /* ---------------------------------------------------------------------- @@ -439,7 +438,7 @@ void PairSRP::coeff(int narg, char **arg) void PairSRP::init_style() { if (!force->newton_pair) - error->all(FLERR,"PairSRP: Pair srp requires newton pair on"); + error->all(FLERR,"Pair srp requires newton pair on"); // verify that fix SRP is still defined and has not been changed. diff --git a/src/MISC/pair_srp.h b/src/MISC/pair_srp.h index 03e7248d69..da04ba2ab1 100644 --- a/src/MISC/pair_srp.h +++ b/src/MISC/pair_srp.h @@ -40,7 +40,7 @@ class PairSRP : public Pair { void write_restart_settings(FILE *) override; void read_restart_settings(FILE *) override; - private: + protected: inline void onetwoexclude(int *&, int &, int *&, int *&, int **&); inline void remapBonds(int &); void allocate(); diff --git a/src/MISC/pair_srp_react.cpp b/src/MISC/pair_srp_react.cpp new file mode 100644 index 0000000000..f486aa33b7 --- /dev/null +++ b/src/MISC/pair_srp_react.cpp @@ -0,0 +1,230 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Vaibhav Palkar (Kuksenok Lab, Clemson University) + based on the pair srp code by Timothy Sirk (ARL) + +This pair style interfaces the pair style srp with the stochastic reaction +fixes bond/break and bond/create by updating pseudo beads corresponding to +bonds as bond breaking and formation takes place. This is useful in +simulation of reactions in polymers with soft potentials such as DPD. + +See the doc page for pair_style srp/react command for usage instructions. + +There is an example script for this package in examples/PACKAGES/srp_react/. +------------------------------------------------------------------------- */ + +#include "pair_srp_react.h" + +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "error.h" +#include "fix_srp_react.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "output.h" +#include "thermo.h" + +#include +#include + +using namespace LAMMPS_NS; + +static const char cite_srpreact[] = + "@Article{palkar2022\n" + " author = {Palkar, Vaibhav and Kuksenok, Olga},\n" + " title = {Controlling Degradation and Erosion of Polymer Networks: Insights from Mesoscale Modeling},\n" + " journal = {J. Phys. Chem. B},\n" + " year = {2022},\n" + " volume = {126},\n" + " pages = {336-346}\n" + "}\n\n"; + +static int srp_instance = 0; + +/* ---------------------------------------------------------------------- + constructor + ---------------------------------------------------------------------- */ + +PairSRPREACT::PairSRPREACT(LAMMPS *lmp) : + PairSRP(lmp), idbreak(nullptr), idcreate(nullptr), bond_break(false), bond_create(false) +{ + + if (lmp->citeme) lmp->citeme->add(cite_srpreact); + + // pair srp/react has its own fix, hence delete fix srp instance + // created in the constructor of pair srp + for (auto ifix : modify->get_fix_by_style("SRP")) + modify->delete_fix(ifix->id); + + // similar to fix SRP, create fix SRP REACT instance here with unique fix id + f_srp = (FixSRPREACT *) modify->add_fix(fmt::format("{:02d}_FIX_SRP_REACT all SRPREACT",srp_instance)); + ++srp_instance; +} + +PairSRPREACT::~PairSRPREACT() +{ + delete[] idbreak; + delete[] idcreate; +} + +/* ---------------------------------------------------------------------- + global settings + ------------------------------------------------------------------------- */ + +void PairSRPREACT::settings(int narg, char **arg) +{ + if (narg < 3 || narg > 8) + error->all(FLERR,"Illegal pair_style command"); + + if (atom->tag_enable == 0) + error->all(FLERR,"Pair_style srp/react requires atom IDs"); + + cut_global = utils::numeric(FLERR,arg[0],false,lmp); + // wildcard + if (strcmp(arg[1],"*") == 0) { + btype = 0; + } else { + btype = utils::inumeric(FLERR,arg[1],false,lmp); + if ((btype > atom->nbondtypes) || (btype <= 0)) + error->all(FLERR,"Illegal pair_style command"); + } + + // settings + midpoint = false; + min = false; + + if (strcmp(arg[2],"min") == 0) min = true; + else if (strcmp(arg[2],"mid") == 0) midpoint = true; + else + error->all(FLERR,"Illegal pair_style command"); + + // default for bond/break and bond/create settings + bond_create=false; + bond_break=false; + idbreak = nullptr; + idcreate= nullptr; + + // find whether id is of bond/break or bond/create + const char *reactid = arg[3]; + if (utils::strmatch(modify->get_fix_by_id(reactid)->style,"^bond/break")) { + bond_break = true; + idbreak = utils::strdup(reactid); + } else if (utils::strmatch(modify->get_fix_by_id(reactid)->style,"^bond/create")) { + bond_create = true; + idcreate = utils::strdup(reactid); + } else error->all(FLERR,"Illegal pair_style command"); + + int iarg = 4; + // default exclude 1-2 + // scaling for 1-2, etc not supported + exclude = 1; + + // use last atom type by default for bond particles + bptype = atom->ntypes; + + while (iarg < narg) { + if (strcmp(arg[iarg],"exclude") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal pair srp command"); + exclude = utils::logical(FLERR, arg[iarg+1], false, lmp); + if (min && !exclude) error->all(FLERR,"Illegal exclude option in pair srp command"); + iarg += 2; + } else if (strcmp(arg[iarg],"bptype") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal pair srp command"); + bptype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + if ((bptype < 1) || (bptype > atom->ntypes)) + error->all(FLERR,"Illegal bond particle type for srp"); + iarg += 2; + } else error->all(FLERR,"Illegal pair srp command"); + } + + // reset cutoffs if explicitly set + if (allocated) { + int i,j; + for (i = 1; i <= bptype; i++) + for (j = i; j <= bptype; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + init specific to this pair style + ------------------------------------------------------------------------- */ + +void PairSRPREACT::init_style() +{ + if (!force->newton_pair) + error->all(FLERR,"Pair srp/react requires newton pair on"); + + // verify that fix SRP is still defined and has not been changed. + + if (strcmp(f_srp->style,"SRPREACT") != 0) + error->all(FLERR,"Fix SRPREACT has been changed unexpectedly"); + + if (comm->me == 0) + utils::logmesg(lmp,"Using type {} for bond particles\n",bptype); + + // set bond and bond particle types in fix srp + // bonds of this type will be represented by bond particles + // if bond type is 0, then all bonds have bond particles + // btype = bond type + + char c0[20]; + char* arg0[2]; + sprintf(c0, "%d", btype); + arg0[0] = (char *) "btype"; + arg0[1] = c0; + f_srp->modify_params(2, arg0); + + // bptype = bond particle type + sprintf(c0, "%d", bptype); + arg0[0] = (char *) "bptype"; + arg0[1] = c0; + f_srp->modify_params(2, arg0); + + // if using fix bond/break, set id of fix bond/break in fix srp + // idbreak = id of fix bond break + if (bond_break) { + sprintf(c0, "%s", idbreak); + arg0[0] = (char *) "bond/break"; + arg0[1] = c0; + f_srp->modify_params(2, arg0); + } + + // if using fix bond/create, set id of fix bond/create in fix srp + // idcreate = id of fix bond break + if (bond_create) { + sprintf(c0, "%s", idcreate); + arg0[0] = (char *) "bond/create"; + arg0[1] = c0; + f_srp->modify_params(2, arg0); + } + + // bond particles do not contribute to energy or virial + // bond particles do not belong to group all + // but thermo normalization is by nall + // therefore should turn off normalization + char *arg1[2]; + arg1[0] = (char *) "norm"; + arg1[1] = (char *) "no"; + output->thermo->modify_params(2, arg1); + if (comm->me == 0) error->message(FLERR,"Thermo normalization turned off by pair srp/react"); + + neighbor->request(this,instance_me); +} diff --git a/src/MISC/pair_srp_react.h b/src/MISC/pair_srp_react.h new file mode 100644 index 0000000000..95a8163900 --- /dev/null +++ b/src/MISC/pair_srp_react.h @@ -0,0 +1,41 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(srp/react,PairSRPREACT); +// clang-format on +#else + +#ifndef LMP_PAIR_SRP_REACT_H +#define LMP_PAIR_SRP_REACT_H + +#include "pair_srp.h" + +namespace LAMMPS_NS { + +class PairSRPREACT : public PairSRP { + public: + PairSRPREACT(class LAMMPS *); + ~PairSRPREACT() override; + void settings(int, char **) override; + void init_style() override; + + private: + char *idbreak; + char *idcreate; + bool bond_create, bond_break; +}; +} // namespace LAMMPS_NS +#endif +#endif diff --git a/src/ML-SNAP/compute_grid.cpp b/src/ML-SNAP/compute_grid.cpp index 7a5ffe1e24..bedd8a04f4 100644 --- a/src/ML-SNAP/compute_grid.cpp +++ b/src/ML-SNAP/compute_grid.cpp @@ -235,8 +235,8 @@ void ComputeGrid::set_grid_local() double ComputeGrid::memory_usage() { - double nbytes = size_array_rows * size_array_cols * sizeof(double); // grid - nbytes += size_array_rows * size_array_cols * sizeof(double); // gridall - nbytes += size_array_cols * ngridlocal * sizeof(double); // gridlocal + double nbytes = (double) size_array_rows * size_array_cols * sizeof(double); // grid + nbytes += (double) size_array_rows * size_array_cols * sizeof(double); // gridall + nbytes += (double) size_array_cols * ngridlocal * sizeof(double); // gridlocal return nbytes; } diff --git a/src/ML-SNAP/compute_grid_local.cpp b/src/ML-SNAP/compute_grid_local.cpp index 48714962ac..0fa9440a02 100644 --- a/src/ML-SNAP/compute_grid_local.cpp +++ b/src/ML-SNAP/compute_grid_local.cpp @@ -265,6 +265,6 @@ void ComputeGridLocal::assign_coords() double ComputeGridLocal::memory_usage() { - int nbytes = size_local_rows * size_local_cols * sizeof(double); // gridlocal + double nbytes = (double) size_local_rows * size_local_cols * sizeof(double); // gridlocal return nbytes; } diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp index 497390f99a..dbce35ae08 100644 --- a/src/ML-SNAP/compute_sna_grid.cpp +++ b/src/ML-SNAP/compute_sna_grid.cpp @@ -292,7 +292,7 @@ void ComputeSNAGrid::compute_array() } } - memset(&grid[0][0], 0, size_array_rows * size_array_cols * sizeof(double)); + memset(&grid[0][0], 0, sizeof(double) * size_array_rows * size_array_cols); for (int iz = nzlo; iz <= nzhi; iz++) for (int iy = nylo; iy <= nyhi; iy++) diff --git a/src/Makefile b/src/Makefile index 14249ab517..3074b0f6b8 100644 --- a/src/Makefile +++ b/src/Makefile @@ -58,7 +58,7 @@ PACKAGE = \ bpm \ brownian \ cg-dna \ - cg-sdk \ + cg-spica \ class2 \ colloid \ colvars \ @@ -154,7 +154,7 @@ PACKMOST = \ bpm \ brownian \ cg-dna \ - cg-sdk \ + cg-spica \ class2 \ colloid \ coreshell \ diff --git a/src/OPENMP/angle_sdk_omp.cpp b/src/OPENMP/angle_spica_omp.cpp similarity index 91% rename from src/OPENMP/angle_sdk_omp.cpp rename to src/OPENMP/angle_spica_omp.cpp index e82121959b..f6198eab50 100644 --- a/src/OPENMP/angle_sdk_omp.cpp +++ b/src/OPENMP/angle_spica_omp.cpp @@ -17,32 +17,32 @@ ------------------------------------------------------------------------- */ #include "omp_compat.h" -#include "angle_sdk_omp.h" +#include "angle_spica_omp.h" #include #include "atom.h" #include "neighbor.h" #include "comm.h" #include "force.h" -#include "lj_sdk_common.h" +#include "lj_spica_common.h" #include "suffix.h" using namespace LAMMPS_NS; -using namespace LJSDKParms; +using namespace LJSPICAParms; #define SMALL 0.001 /* ---------------------------------------------------------------------- */ -AngleSDKOMP::AngleSDKOMP(class LAMMPS *lmp) - : AngleSDK(lmp), ThrOMP(lmp,THR_ANGLE) +AngleSPICAOMP::AngleSPICAOMP(class LAMMPS *lmp) + : AngleSPICA(lmp), ThrOMP(lmp,THR_ANGLE) { suffix_flag |= Suffix::OMP; } /* ---------------------------------------------------------------------- */ -void AngleSDKOMP::compute(int eflag, int vflag) +void AngleSPICAOMP::compute(int eflag, int vflag) { ev_init(eflag,vflag); @@ -81,7 +81,7 @@ void AngleSDKOMP::compute(int eflag, int vflag) } template -void AngleSDKOMP::eval(int nfrom, int nto, ThrData * const thr) +void AngleSPICAOMP::eval(int nfrom, int nto, ThrData * const thr) { int i1,i2,i3,n,type; double delx1,dely1,delz1,delx2,dely2,delz2,delx3,dely3,delz3; @@ -171,6 +171,13 @@ void AngleSDKOMP::eval(int nfrom, int nto, ThrData * const thr) f13 = r6inv*(lj1[type1][type3]*r6inv - lj2[type1][type3]); if (EFLAG) e13 = r6inv*(lj3[type1][type3]*r6inv - lj4[type1][type3]); + + } else if (ljt == LJ12_5) { + const double r5inv = r2inv*r2inv*sqrt(r2inv); + const double r7inv = r5inv*r2inv; + + f13 = r5inv*(lj1[type1][type3]*r7inv - lj2[type1][type3]); + if (EFLAG) e13 = r5inv*(lj3[type1][type3]*r7inv - lj4[type1][type3]); } // make sure energy is 0.0 at the cutoff. diff --git a/src/OPENMP/angle_sdk_omp.h b/src/OPENMP/angle_spica_omp.h similarity index 82% rename from src/OPENMP/angle_sdk_omp.h rename to src/OPENMP/angle_spica_omp.h index c4d12787f9..a6186c3f5e 100644 --- a/src/OPENMP/angle_sdk_omp.h +++ b/src/OPENMP/angle_spica_omp.h @@ -17,22 +17,23 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(sdk/omp,AngleSDKOMP); +AngleStyle(spica/omp,AngleSPICAOMP); +AngleStyle(sdk/omp,AngleSPICAOMP); // clang-format on #else -#ifndef LMP_ANGLE_SDK_OMP_H -#define LMP_ANGLE_SDK_OMP_H +#ifndef LMP_ANGLE_SPICA_OMP_H +#define LMP_ANGLE_SPICA_OMP_H -#include "angle_sdk.h" +#include "angle_spica.h" #include "thr_omp.h" namespace LAMMPS_NS { -class AngleSDKOMP : public AngleSDK, public ThrOMP { +class AngleSPICAOMP : public AngleSPICA, public ThrOMP { public: - AngleSDKOMP(class LAMMPS *lmp); + AngleSPICAOMP(class LAMMPS *lmp); void compute(int, int) override; private: diff --git a/src/OPENMP/pair_lj_sdk_coul_long_omp.cpp b/src/OPENMP/pair_lj_spica_coul_long_omp.cpp similarity index 89% rename from src/OPENMP/pair_lj_sdk_coul_long_omp.cpp rename to src/OPENMP/pair_lj_spica_coul_long_omp.cpp index fff5d17b13..a0c90d872c 100644 --- a/src/OPENMP/pair_lj_sdk_coul_long_omp.cpp +++ b/src/OPENMP/pair_lj_spica_coul_long_omp.cpp @@ -13,8 +13,8 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include "pair_lj_sdk_coul_long_omp.h" -#include "lj_sdk_common.h" +#include "pair_lj_spica_coul_long_omp.h" +#include "lj_spica_common.h" #include "atom.h" #include "comm.h" @@ -26,11 +26,11 @@ #include "omp_compat.h" using namespace LAMMPS_NS; -using namespace LJSDKParms; +using namespace LJSPICAParms; /* ---------------------------------------------------------------------- */ -PairLJSDKCoulLongOMP::PairLJSDKCoulLongOMP(LAMMPS *lmp) : - PairLJSDKCoulLong(lmp), ThrOMP(lmp, THR_PAIR) +PairLJSPICACoulLongOMP::PairLJSPICACoulLongOMP(LAMMPS *lmp) : + PairLJSPICACoulLong(lmp), ThrOMP(lmp, THR_PAIR) { suffix_flag |= Suffix::OMP; respa_enable = 0; @@ -38,7 +38,7 @@ PairLJSDKCoulLongOMP::PairLJSDKCoulLongOMP(LAMMPS *lmp) : /* ---------------------------------------------------------------------- */ -void PairLJSDKCoulLongOMP::compute(int eflag, int vflag) +void PairLJSPICACoulLongOMP::compute(int eflag, int vflag) { ev_init(eflag,vflag); @@ -78,7 +78,7 @@ void PairLJSDKCoulLongOMP::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ template -void PairLJSDKCoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr) +void PairLJSPICACoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr) { const auto * _noalias const x = (dbl3_t *) atom->x[0]; @@ -195,6 +195,15 @@ void PairLJSDKCoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr) if (EFLAG) evdwl = r6inv*(lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - offset[itype][jtype]; + + } else if (ljt == LJ12_5) { + const double r5inv = r2inv*r2inv*sqrt(r2inv); + const double r7inv = r5inv*r2inv; + forcelj = r5inv*(lj1[itype][jtype]*r7inv + - lj2[itype][jtype]); + if (EFLAG) + evdwl = r5inv*(lj3[itype][jtype]*r7inv + - lj4[itype][jtype]) - offset[itype][jtype]; } if (sbindex) { @@ -228,10 +237,10 @@ void PairLJSDKCoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr) /* ---------------------------------------------------------------------- */ -double PairLJSDKCoulLongOMP::memory_usage() +double PairLJSPICACoulLongOMP::memory_usage() { double bytes = memory_usage_thr(); - bytes += PairLJSDKCoulLong::memory_usage(); + bytes += PairLJSPICACoulLong::memory_usage(); return bytes; } diff --git a/src/OPENMP/pair_lj_sdk_coul_long_omp.h b/src/OPENMP/pair_lj_spica_coul_long_omp.h similarity index 77% rename from src/OPENMP/pair_lj_sdk_coul_long_omp.h rename to src/OPENMP/pair_lj_spica_coul_long_omp.h index d19139de26..0cc7c588cd 100644 --- a/src/OPENMP/pair_lj_sdk_coul_long_omp.h +++ b/src/OPENMP/pair_lj_spica_coul_long_omp.h @@ -17,22 +17,23 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/coul/long/omp,PairLJSDKCoulLongOMP); +PairStyle(lj/spica/coul/long/omp,PairLJSPICACoulLongOMP); +PairStyle(lj/sdk/coul/long/omp,PairLJSPICACoulLongOMP); // clang-format on #else -#ifndef LMP_PAIR_LJ_SDK_COUL_LONG_OMP_H -#define LMP_PAIR_LJ_SDK_COUL_LONG_OMP_H +#ifndef LMP_PAIR_LJ_SPICA_COUL_LONG_OMP_H +#define LMP_PAIR_LJ_SPICA_COUL_LONG_OMP_H -#include "pair_lj_sdk_coul_long.h" +#include "pair_lj_spica_coul_long.h" #include "thr_omp.h" namespace LAMMPS_NS { -class PairLJSDKCoulLongOMP : public PairLJSDKCoulLong, public ThrOMP { +class PairLJSPICACoulLongOMP : public PairLJSPICACoulLong, public ThrOMP { public: - PairLJSDKCoulLongOMP(class LAMMPS *); + PairLJSPICACoulLongOMP(class LAMMPS *); void compute(int, int) override; double memory_usage() override; diff --git a/src/OPENMP/pair_lj_sdk_coul_msm_omp.cpp b/src/OPENMP/pair_lj_spica_coul_msm_omp.cpp similarity index 89% rename from src/OPENMP/pair_lj_sdk_coul_msm_omp.cpp rename to src/OPENMP/pair_lj_spica_coul_msm_omp.cpp index 53c058fba1..b353361abe 100644 --- a/src/OPENMP/pair_lj_sdk_coul_msm_omp.cpp +++ b/src/OPENMP/pair_lj_spica_coul_msm_omp.cpp @@ -14,8 +14,8 @@ This style is a simplified re-implementation of the CG/CMM pair style ------------------------------------------------------------------------- */ -#include "pair_lj_sdk_coul_msm_omp.h" -#include "lj_sdk_common.h" +#include "pair_lj_spica_coul_msm_omp.h" +#include "lj_spica_common.h" #include "atom.h" #include "comm.h" @@ -29,11 +29,11 @@ #include "omp_compat.h" using namespace LAMMPS_NS; -using namespace LJSDKParms; +using namespace LJSPICAParms; /* ---------------------------------------------------------------------- */ -PairLJSDKCoulMSMOMP::PairLJSDKCoulMSMOMP(LAMMPS *lmp) : - PairLJSDKCoulMSM(lmp), ThrOMP(lmp, THR_PAIR) +PairLJSPICACoulMSMOMP::PairLJSPICACoulMSMOMP(LAMMPS *lmp) : + PairLJSPICACoulMSM(lmp), ThrOMP(lmp, THR_PAIR) { suffix_flag |= Suffix::OMP; respa_enable = 0; @@ -41,7 +41,7 @@ PairLJSDKCoulMSMOMP::PairLJSDKCoulMSMOMP(LAMMPS *lmp) : /* ---------------------------------------------------------------------- */ -void PairLJSDKCoulMSMOMP::compute(int eflag, int vflag) +void PairLJSPICACoulMSMOMP::compute(int eflag, int vflag) { if (force->kspace->scalar_pressure_flag) error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' " @@ -85,7 +85,7 @@ void PairLJSDKCoulMSMOMP::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ template -void PairLJSDKCoulMSMOMP::eval_msm_thr(int iifrom, int iito, ThrData * const thr) +void PairLJSPICACoulMSMOMP::eval_msm_thr(int iifrom, int iito, ThrData * const thr) { const double * const * const x = atom->x; @@ -194,6 +194,15 @@ void PairLJSDKCoulMSMOMP::eval_msm_thr(int iifrom, int iito, ThrData * const thr if (EFLAG) evdwl = r6inv*(lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - offset[itype][jtype]; + + } else if (ljt == LJ12_5) { + const double r5inv = r2inv*r2inv*sqrt(r2inv); + const double r7inv = r5inv*r2inv; + forcelj = r5inv*(lj1[itype][jtype]*r7inv + - lj2[itype][jtype]); + if (EFLAG) + evdwl = r5inv*(lj3[itype][jtype]*r7inv + - lj4[itype][jtype]) - offset[itype][jtype]; } if (sbindex) { @@ -227,10 +236,10 @@ void PairLJSDKCoulMSMOMP::eval_msm_thr(int iifrom, int iito, ThrData * const thr /* ---------------------------------------------------------------------- */ -double PairLJSDKCoulMSMOMP::memory_usage() +double PairLJSPICACoulMSMOMP::memory_usage() { double bytes = memory_usage_thr(); - bytes += PairLJSDKCoulMSM::memory_usage(); + bytes += PairLJSPICACoulMSM::memory_usage(); return bytes; } diff --git a/src/OPENMP/pair_lj_sdk_coul_msm_omp.h b/src/OPENMP/pair_lj_spica_coul_msm_omp.h similarity index 77% rename from src/OPENMP/pair_lj_sdk_coul_msm_omp.h rename to src/OPENMP/pair_lj_spica_coul_msm_omp.h index 9bcde691d0..b84bf35db8 100644 --- a/src/OPENMP/pair_lj_sdk_coul_msm_omp.h +++ b/src/OPENMP/pair_lj_spica_coul_msm_omp.h @@ -17,22 +17,23 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/coul/msm/omp,PairLJSDKCoulMSMOMP); +PairStyle(lj/spica/coul/msm/omp,PairLJSPICACoulMSMOMP); +PairStyle(lj/sdk/coul/msm/omp,PairLJSPICACoulMSMOMP); // clang-format on #else -#ifndef LMP_PAIR_LJ_SDK_COUL_MSM_OMP_H -#define LMP_PAIR_LJ_SDK_COUL_MSM_OMP_H +#ifndef LMP_PAIR_LJ_SPICA_COUL_MSM_OMP_H +#define LMP_PAIR_LJ_SPICA_COUL_MSM_OMP_H -#include "pair_lj_sdk_coul_msm.h" +#include "pair_lj_spica_coul_msm.h" #include "thr_omp.h" namespace LAMMPS_NS { -class PairLJSDKCoulMSMOMP : public PairLJSDKCoulMSM, public ThrOMP { +class PairLJSPICACoulMSMOMP : public PairLJSPICACoulMSM, public ThrOMP { public: - PairLJSDKCoulMSMOMP(class LAMMPS *); + PairLJSPICACoulMSMOMP(class LAMMPS *); void compute(int, int) override; double memory_usage() override; diff --git a/src/OPENMP/pair_lj_sdk_omp.cpp b/src/OPENMP/pair_lj_spica_omp.cpp similarity index 87% rename from src/OPENMP/pair_lj_sdk_omp.cpp rename to src/OPENMP/pair_lj_spica_omp.cpp index 909bb73fc8..054c5b7d44 100644 --- a/src/OPENMP/pair_lj_sdk_omp.cpp +++ b/src/OPENMP/pair_lj_spica_omp.cpp @@ -14,8 +14,8 @@ This style is a simplified re-implementation of the CG/CMM pair style ------------------------------------------------------------------------- */ -#include "pair_lj_sdk_omp.h" -#include "lj_sdk_common.h" +#include "pair_lj_spica_omp.h" +#include "lj_spica_common.h" #include "atom.h" #include "comm.h" @@ -27,12 +27,12 @@ #include "omp_compat.h" using namespace LAMMPS_NS; -using namespace LJSDKParms; +using namespace LJSPICAParms; /* ---------------------------------------------------------------------- */ -PairLJSDKOMP::PairLJSDKOMP(LAMMPS *lmp) : - PairLJSDK(lmp), ThrOMP(lmp, THR_PAIR) +PairLJSPICAOMP::PairLJSPICAOMP(LAMMPS *lmp) : + PairLJSPICA(lmp), ThrOMP(lmp, THR_PAIR) { suffix_flag |= Suffix::OMP; respa_enable = 0; @@ -40,7 +40,7 @@ PairLJSDKOMP::PairLJSDKOMP(LAMMPS *lmp) : /* ---------------------------------------------------------------------- */ -void PairLJSDKOMP::compute(int eflag, int vflag) +void PairLJSPICAOMP::compute(int eflag, int vflag) { ev_init(eflag,vflag); @@ -80,7 +80,7 @@ void PairLJSDKOMP::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ template -void PairLJSDKOMP::eval_thr(int iifrom, int iito, ThrData * const thr) +void PairLJSPICAOMP::eval_thr(int iifrom, int iito, ThrData * const thr) { int i,j,ii,jj,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; @@ -153,6 +153,15 @@ void PairLJSDKOMP::eval_thr(int iifrom, int iito, ThrData * const thr) if (EFLAG) evdwl = r6inv*(lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - offset[itype][jtype]; + + } else if (ljt == LJ12_5) { + const double r5inv = r2inv*r2inv*sqrt(r2inv); + const double r7inv = r5inv*r2inv; + forcelj = r5inv*(lj1[itype][jtype]*r7inv + - lj2[itype][jtype]); + if (EFLAG) + evdwl = r5inv*(lj3[itype][jtype]*r7inv + - lj4[itype][jtype]) - offset[itype][jtype]; } else continue; fpair = factor_lj*forcelj*r2inv; @@ -179,10 +188,10 @@ void PairLJSDKOMP::eval_thr(int iifrom, int iito, ThrData * const thr) /* ---------------------------------------------------------------------- */ -double PairLJSDKOMP::memory_usage() +double PairLJSPICAOMP::memory_usage() { double bytes = memory_usage_thr(); - bytes += PairLJSDK::memory_usage(); + bytes += PairLJSPICA::memory_usage(); return bytes; } diff --git a/src/OPENMP/pair_lj_sdk_omp.h b/src/OPENMP/pair_lj_spica_omp.h similarity index 81% rename from src/OPENMP/pair_lj_sdk_omp.h rename to src/OPENMP/pair_lj_spica_omp.h index 1ef27f6fb6..34a5b357dd 100644 --- a/src/OPENMP/pair_lj_sdk_omp.h +++ b/src/OPENMP/pair_lj_spica_omp.h @@ -17,22 +17,23 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/omp,PairLJSDKOMP); +PairStyle(lj/spica/omp,PairLJSPICAOMP); +PairStyle(lj/sdk/omp,PairLJSPICAOMP); // clang-format on #else -#ifndef LMP_PAIR_LJ_SDK_OMP_H -#define LMP_PAIR_LJ_SDK_OMP_H +#ifndef LMP_PAIR_LJ_SPICA_OMP_H +#define LMP_PAIR_LJ_SPICA_OMP_H -#include "pair_lj_sdk.h" +#include "pair_lj_spica.h" #include "thr_omp.h" namespace LAMMPS_NS { -class PairLJSDKOMP : public PairLJSDK, public ThrOMP { +class PairLJSPICAOMP : public PairLJSPICA, public ThrOMP { public: - PairLJSDKOMP(class LAMMPS *); + PairLJSPICAOMP(class LAMMPS *); void compute(int, int) override; double memory_usage() override; diff --git a/src/OPENMP/thr_omp.cpp b/src/OPENMP/thr_omp.cpp index 01f12ed17d..95392b17a4 100644 --- a/src/OPENMP/thr_omp.cpp +++ b/src/OPENMP/thr_omp.cpp @@ -1042,7 +1042,7 @@ void ThrOMP::ev_tally_thr(Angle * const angle, const int i, const int j, const i } /* ---------------------------------------------------------------------- - tally energy and virial from 1-3 repulsion of SDK angle into accumulators + tally energy and virial from 1-3 repulsion of SPICA angle into accumulators ------------------------------------------------------------------------- */ void ThrOMP::ev_tally13_thr(Angle * const angle, const int i1, const int i3, diff --git a/src/Purge.list b/src/Purge.list index a2fa9f1165..5b838be535 100644 --- a/src/Purge.list +++ b/src/Purge.list @@ -51,6 +51,30 @@ lmpinstalledpkgs.h lmpgitversion.h mliap_model_python_couple.cpp mliap_model_python_couple.h +# renamed on 11 July 2022 +lj_sdk_common.h +angle_sdk.cpp +pair_lj_sdk.cpp +pair_lj_sdk_coul_msm.cpp +pair_lj_sdk_coul_long.h +pair_lj_sdk_coul_msm.h +angle_sdk.h +pair_lj_sdk.h +pair_lj_sdk_coul_long.cpp +pair_lj_sdk_kokkos.h +pair_lj_sdk_kokkos.cpp +pair_lj_sdk_gpu.cpp +pair_lj_sdk_gpu.h +pair_lj_sdk_coul_long_gpu.cpp +pair_lj_sdk_coul_long_gpu.h +pair_lj_sdk_omp.h +pair_lj_sdk_coul_msm_omp.cpp +pair_lj_sdk_coul_long_omp.h +angle_sdk_omp.cpp +pair_lj_sdk_omp.cpp +pair_lj_sdk_coul_msm_omp.h +pair_lj_sdk_coul_long_omp.cpp +angle_sdk_omp.h # removed on 8 April 2022 fix_client_md.cpp fix_client_md.h diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index 6efb9630a2..0405971bdd 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -289,9 +289,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : char *str = utils::strdup(&arg[iarg][2]); var_id[NEVERY][rxn] = input->variable->find(str); if (var_id[NEVERY][rxn] < 0) - error->all(FLERR,"Bond/react: Variable name does not exist"); + error->all(FLERR,"Fix bond/react: Variable name does not exist"); if (!input->variable->equalstyle(var_id[NEVERY][rxn])) - error->all(FLERR,"Bond/react: Variable is not equal-style"); + error->all(FLERR,"Fix bond/react: Variable is not equal-style"); var_flag[NEVERY][rxn] = 1; delete [] str; } else { @@ -305,9 +305,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : char *str = utils::strdup(&arg[iarg][2]); var_id[RMIN][rxn] = input->variable->find(str); if (var_id[RMIN][rxn] < 0) - error->all(FLERR,"Bond/react: Variable name does not exist"); + error->all(FLERR,"Fix bond/react: Variable name does not exist"); if (!input->variable->equalstyle(var_id[RMIN][rxn])) - error->all(FLERR,"Bond/react: Variable is not equal-style"); + error->all(FLERR,"Fix bond/react: Variable is not equal-style"); double cutoff = input->variable->compute_equal(var_id[RMIN][rxn]); cutsq[rxn][0] = cutoff*cutoff; var_flag[RMIN][rxn] = 1; @@ -324,9 +324,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : char *str = utils::strdup(&arg[iarg][2]); var_id[RMAX][rxn] = input->variable->find(str); if (var_id[RMAX][rxn] < 0) - error->all(FLERR,"Bond/react: Variable name does not exist"); + error->all(FLERR,"Fix bond/react: Variable name does not exist"); if (!input->variable->equalstyle(var_id[RMAX][rxn])) - error->all(FLERR,"Bond/react: Variable is not equal-style"); + error->all(FLERR,"Fix bond/react: Variable is not equal-style"); double cutoff = input->variable->compute_equal(var_id[RMAX][rxn]); cutsq[rxn][1] = cutoff*cutoff; var_flag[RMAX][rxn] = 1; @@ -359,9 +359,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : char *str = utils::strdup(&arg[iarg+1][2]); var_id[PROB][rxn] = input->variable->find(str); if (var_id[PROB][rxn] < 0) - error->all(FLERR,"Bond/react: Variable name does not exist"); + error->all(FLERR,"Fix bond/react: Variable name does not exist"); if (!input->variable->equalstyle(var_id[PROB][rxn])) - error->all(FLERR,"Bond/react: Variable is not equal-style"); + error->all(FLERR,"Fix bond/react: Variable is not equal-style"); fraction[rxn] = input->variable->compute_equal(var_id[PROB][rxn]); var_flag[PROB][rxn] = 1; delete [] str; @@ -397,7 +397,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[iarg+1],"no") == 0) custom_charges_fragid[rxn] = -1; //default else { custom_charges_fragid[rxn] = atom->molecules[unreacted_mol[rxn]]->findfragment(arg[iarg+1]); - if (custom_charges_fragid[rxn] < 0) error->one(FLERR,"Bond/react: Molecule fragment for " + if (custom_charges_fragid[rxn] < 0) error->one(FLERR,"Fix bond/react: Molecule fragment for " "'custom_charges' keyword does not exist"); } iarg += 2; @@ -407,7 +407,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[iarg+1],"off") == 0) molecule_keyword[rxn] = OFF; //default else if (strcmp(arg[iarg+1],"inter") == 0) molecule_keyword[rxn] = INTER; else if (strcmp(arg[iarg+1],"intra") == 0) molecule_keyword[rxn] = INTRA; - else error->one(FLERR,"Bond/react: Illegal option for 'molecule' keyword"); + else error->one(FLERR,"Fix bond/react: Illegal option for 'molecule' keyword"); iarg += 2; } else if (strcmp(arg[iarg],"modify_create") == 0) { if (iarg++ > narg) error->all(FLERR,"Illegal fix bond/react command: " @@ -419,7 +419,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[iarg+1],"all") == 0) modify_create_fragid[rxn] = -1; //default else { modify_create_fragid[rxn] = atom->molecules[reacted_mol[rxn]]->findfragment(arg[iarg+1]); - if (modify_create_fragid[rxn] < 0) error->one(FLERR,"Bond/react: Molecule fragment for " + if (modify_create_fragid[rxn] < 0) error->one(FLERR,"Fix bond/react: Molecule fragment for " "'modify_create' keyword does not exist"); } iarg += 2; @@ -477,9 +477,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : read(i); fclose(fp); if (ncreate == 0 && onemol->natoms != twomol->natoms) - error->all(FLERR,"Bond/react: Reaction templates must contain the same number of atoms"); + error->all(FLERR,"Fix bond/react: Reaction templates must contain the same number of atoms"); else if (ncreate > 0 && onemol->natoms + ncreate != twomol->natoms) - error->all(FLERR,"Bond/react: Incorrect number of created atoms"); + error->all(FLERR,"Fix bond/react: Incorrect number of created atoms"); iatomtype[i] = onemol->type[ibonding[i]-1]; jatomtype[i] = onemol->type[jbonding[i]-1]; find_landlocked_atoms(i); @@ -507,7 +507,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : delete [] files; if (atom->molecular != Atom::MOLECULAR) - error->all(FLERR,"Bond/react: Cannot use fix bond/react with non-molecular systems"); + error->all(FLERR,"Fix bond/react: Cannot use fix bond/react with non-molecular systems"); // check if bonding atoms are 1-2, 1-3, or 1-4 bonded neighbors // if so, we don't need non-bonded neighbor list @@ -799,7 +799,7 @@ void FixBondReact::init() for (int i = 0; i < nreacts; i++) { if (!utils::strmatch(force->pair_style,"^hybrid")) if (force->pair == nullptr || cutsq[i][1] > force->pair->cutsq[iatomtype[i]][jatomtype[i]]) - error->all(FLERR,"Bond/react: Fix bond/react cutoff is longer than pairwise cutoff"); + error->all(FLERR,"Fix bond/react: Fix bond/react cutoff is longer than pairwise cutoff"); } // need a half neighbor list, built every Nevery steps @@ -1357,7 +1357,7 @@ void FixBondReact::superimpose_algorithm() // let's go ahead and catch the simplest of hangs //if (hang_catch > onemol->natoms*4) if (hang_catch > atom->nlocal*30) { - error->one(FLERR,"Bond/react: Excessive iteration of superimpose algorithm. " + error->one(FLERR,"Fix bond/react: Excessive iteration of superimpose algorithm. " "Please check that all pre-reaction template atoms are linked to an initiator atom, " "via at least one path that does not involve edge atoms."); } @@ -1482,7 +1482,7 @@ void FixBondReact::make_a_guess() for (int i = 0; i < nxspecial[atom->map(glove[pion][1])][0]; i++) { if (atom->map(xspecial[atom->map(glove[pion][1])][i]) < 0) { - error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away"); // parallel issues. + error->one(FLERR,"Fix bond/react: Fix bond/react needs ghost atoms from further away"); // parallel issues. } if (i_limit_tags[(int)atom->map(xspecial[atom->map(glove[pion][1])][i])] != 0) { status = GUESSFAIL; @@ -1593,7 +1593,7 @@ void FixBondReact::check_a_neighbor() //another check for ghost atoms. perhaps remove the one in make_a_guess if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) { - error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away"); + error->one(FLERR,"Fix bond/react: Fix bond/react needs ghost atoms from further away"); } for (int j = 0; j < onemol_nxspecial[onemol_xspecial[pion][neigh]-1][0]; j++) { @@ -1645,7 +1645,7 @@ void FixBondReact::check_a_neighbor() //another check for ghost atoms. perhaps remove the one in make_a_guess if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) { - error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away"); + error->one(FLERR,"Fix bond/react: Fix bond/react needs ghost atoms from further away"); } for (int ii = 0; ii < onemol_nxspecial[onemol_xspecial[pion][neigh]-1][0]; ii++) { @@ -1687,7 +1687,7 @@ void FixBondReact::crosscheck_the_neighbor() glove[onemol_xspecial[pion][trace]-1][0] == 0) { if (avail_guesses == MAXGUESS) { - error->warning(FLERR,"Bond/react: Fix bond/react failed because MAXGUESS set too small. ask developer for info"); + error->warning(FLERR,"Fix bond/react: Fix bond/react failed because MAXGUESS set too small. ask developer for info"); status = GUESSFAIL; return; } @@ -1724,17 +1724,7 @@ void FixBondReact::inner_crosscheck_loop() int num_choices = 0; for (int i = 0; i < nfirst_neighs; i++) { - - int already_assigned = 0; - for (int j = 0; j < onemol->natoms; j++) { - if (glove[j][1] == xspecial[atom->map(glove[pion][1])][i]) { - already_assigned = 1; - break; - } - } - - if (already_assigned == 0 && - type[(int)atom->map(xspecial[atom->map(glove[pion][1])][i])] == onemol->type[(int)onemol_xspecial[pion][neigh]-1]) { + if (type[(int)atom->map(xspecial[atom->map(glove[pion][1])][i])] == onemol->type[(int)onemol_xspecial[pion][neigh]-1]) { if (num_choices > 5) { // here failed because too many identical first neighbors. but really no limit if situation arises status = GUESSFAIL; return; @@ -1748,15 +1738,32 @@ void FixBondReact::inner_crosscheck_loop() // ...actually, avail_guesses should never be zero here anyway if (guess_branch[avail_guesses-1] == 0) guess_branch[avail_guesses-1] = num_choices; - //std::size_t size = sizeof(tag_choices) / sizeof(tag_choices[0]); - std::sort(tag_choices, tag_choices + num_choices); //, std::greater()); - glove[onemol_xspecial[pion][neigh]-1][0] = onemol_xspecial[pion][neigh]; - glove[onemol_xspecial[pion][neigh]-1][1] = tag_choices[guess_branch[avail_guesses-1]-1]; - guess_branch[avail_guesses-1]--; + std::sort(tag_choices, tag_choices + num_choices); + for (int i = guess_branch[avail_guesses-1]-1; i >= 0; i--) { + int already_assigned = 0; + for (int j = 0; j < onemol->natoms; j++) { + if (glove[j][1] == tag_choices[i]) { + already_assigned = 1; + break; + } + } + if (already_assigned == 1) { + guess_branch[avail_guesses-1]--; + if (guess_branch[avail_guesses-1] == 0) { + status = REJECT; + return; + } + } else { + glove[onemol_xspecial[pion][neigh]-1][0] = onemol_xspecial[pion][neigh]; + glove[onemol_xspecial[pion][neigh]-1][1] = tag_choices[i]; + guess_branch[avail_guesses-1]--; + break; + } + } //another check for ghost atoms. perhaps remove the one in make_a_guess if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) { - error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away"); + error->one(FLERR,"Fix bond/react: Fix bond/react needs ghost atoms from further away"); } if (guess_branch[avail_guesses-1] == 0) avail_guesses--; @@ -2110,7 +2117,8 @@ get per-atom variable names used by custom constraint void FixBondReact::customvarnames() { - int pos,pos1,pos2,pos3,prev3; + std::size_t pos,pos1,pos2,pos3; + int prev3; std::string varstr,argstr,varid; // search all constraints' varstr for special 'rxn' functions @@ -2124,19 +2132,19 @@ void FixBondReact::customvarnames() prev3 = -1; while (true) { // find next reaction special function occurrence - pos1 = INT_MAX; + pos1 = std::string::npos; for (int i = 0; i < nrxnfunction; i++) { pos = varstr.find(rxnfunclist[i],prev3+1); if (pos == std::string::npos) continue; if (pos < pos1) pos1 = pos; } - if (pos1 == INT_MAX) break; + if (pos1 == std::string::npos) break; pos2 = varstr.find("(",pos1); pos3 = varstr.find(")",pos2); if (pos2 == std::string::npos || pos3 == std::string::npos) - error->all(FLERR,"Bond/react: Illegal rxn function syntax\n"); - prev3 = pos3; + error->all(FLERR,"Fix bond/react: Illegal rxn function syntax\n"); + prev3 = (int)pos3; argstr = varstr.substr(pos2+1,pos3-pos2-1); argstr.erase(remove_if(argstr.begin(), argstr.end(), isspace), argstr.end()); // remove whitespace pos2 = argstr.find(","); @@ -2181,15 +2189,15 @@ void FixBondReact::get_customvars() } for (int i = 0; i < ncustomvars; i++) { varid = customvarstrs[i]; - if (varid.substr(0,2) != "v_") error->all(FLERR,"Bond/react: Reaction special function variable " + if (varid.substr(0,2) != "v_") error->all(FLERR,"Fix bond/react: Reaction special function variable " "name should begin with 'v_'"); varid = varid.substr(2); int ivar = input->variable->find(varid.c_str()); if (ivar < 0) - error->all(FLERR,"Bond/react: Reaction special function variable " + error->all(FLERR,"Fix bond/react: Reaction special function variable " "name does not exist"); if (!input->variable->atomstyle(ivar)) - error->all(FLERR,"Bond/react: Reaction special function must " + error->all(FLERR,"Fix bond/react: Reaction special function must " "reference an atom-style variable"); input->variable->compute_atom(ivar,igroup,tempvvec,1,0); @@ -2204,7 +2212,8 @@ evaulate expression for variable constraint double FixBondReact::custom_constraint(const std::string& varstr) { - int pos,pos1,pos2,pos3,irxnfunc; + std::size_t pos,pos1,pos2,pos3; + int irxnfunc; int prev3 = -1; double val; std::string argstr,varid,fragid,evlcat; @@ -2213,7 +2222,7 @@ double FixBondReact::custom_constraint(const std::string& varstr) // search varstr for special 'rxn' functions while (true) { // find next reaction special function occurrence - pos1 = INT_MAX; + pos1 = std::string::npos; for (int i = 0; i < nrxnfunction; i++) { pos = varstr.find(rxnfunclist[i],prev3+1); if (pos == std::string::npos) continue; @@ -2222,13 +2231,13 @@ double FixBondReact::custom_constraint(const std::string& varstr) irxnfunc = i; } } - if (pos1 == INT_MAX) break; + if (pos1 == std::string::npos) break; fragid = "all"; // operate over entire reaction site by default pos2 = varstr.find("(",pos1); pos3 = varstr.find(")",pos2); if (pos2 == std::string::npos || pos3 == std::string::npos) - error->one(FLERR,"Bond/react: Illegal rxn function syntax\n"); + error->one(FLERR,"Fix bond/react: Illegal rxn function syntax\n"); evlstr.push_back(varstr.substr(prev3+1,pos1-(prev3+1))); prev3 = pos3; argstr = varstr.substr(pos2+1,pos3-pos2-1); @@ -2267,13 +2276,13 @@ double FixBondReact::rxnfunction(const std::string& rxnfunc, const std::string& // variable name should always be found, at this point // however, let's double check for completeness if (ivar < 0) - error->one(FLERR,"Bond/react: Reaction special function variable " + error->one(FLERR,"Fix bond/react: Reaction special function variable " "name does not exist"); int ifrag = -1; if (fragid != "all") { ifrag = onemol->findfragment(fragid.c_str()); - if (ifrag < 0) error->one(FLERR,"Bond/react: Molecule fragment " + if (ifrag < 0) error->one(FLERR,"Fix bond/react: Molecule fragment " "in reaction special function does not exist"); } @@ -2420,13 +2429,11 @@ void FixBondReact::find_landlocked_atoms(int myrxn) // bad molecule templates check // if atoms change types, but aren't landlocked, that's bad for (int i = 0; i < twomol->natoms; i++) { - if (create_atoms[i][myrxn] == 0) { - if (twomol->type[i] != onemol->type[equivalences[i][1][myrxn]-1] && landlocked_atoms[i][myrxn] == 0) { - char str[128]; - snprintf(str,128,"Bond/react: Atom type affected by reaction %s too close to template edge",rxn_name[myrxn]); - error->all(FLERR,str); - } - } + if ((create_atoms[i][myrxn] == 0) && + (twomol->type[i] != onemol->type[equivalences[i][1][myrxn]-1]) && + (landlocked_atoms[i][myrxn] == 0)) + error->all(FLERR, "Fix bond/react: Atom type affected by reaction {} is too close " + "to template edge", rxn_name[myrxn]); } // additionally, if a bond changes type, but neither involved atom is landlocked, bad @@ -2441,25 +2448,19 @@ void FixBondReact::find_landlocked_atoms(int myrxn) int onemol_batom; for (int m = 0; m < onemol->num_bond[onemol_atomi-1]; m++) { onemol_batom = onemol->bond_atom[onemol_atomi-1][m]; - if (onemol_batom == equivalences[twomol_atomj-1][1][myrxn]) { - if (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomi-1][m]) { - char str[128]; - snprintf(str,128,"Bond/react: Bond type affected by reaction %s too close to template edge",rxn_name[myrxn]); - error->all(FLERR,str); - } - } + if ((onemol_batom == equivalences[twomol_atomj-1][1][myrxn]) && + (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomi-1][m])) + error->all(FLERR, "Fix bond/react: Bond type affected by reaction {} is " + "too close to template edge",rxn_name[myrxn]); } if (newton_bond) { int onemol_atomj = equivalences[twomol_atomj-1][1][myrxn]; for (int m = 0; m < onemol->num_bond[onemol_atomj-1]; m++) { onemol_batom = onemol->bond_atom[onemol_atomj-1][m]; - if (onemol_batom == equivalences[i][1][myrxn]) { - if (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomj-1][m]) { - char str[128]; - snprintf(str,128,"Bond/react: Bond type affected by reaction %s too close to template edge",rxn_name[myrxn]); - error->all(FLERR,str); - } - } + if ((onemol_batom == equivalences[i][1][myrxn]) && + (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomj-1][m])) + error->all(FLERR, "Fix bond/react: Bond type affected by reaction {} is " + "too close to template edge",rxn_name[myrxn]); } } } @@ -2474,7 +2475,7 @@ void FixBondReact::find_landlocked_atoms(int myrxn) int ii = reverse_equiv[i][1][myrxn] - 1; for (int j = 0; j < twomol_nxspecial[ii][0]; j++) { if (delete_atoms[equivalences[twomol_xspecial[ii][j]-1][1][myrxn]-1][myrxn] == 0) { - error->all(FLERR,"Bond/react: A deleted atom cannot remain bonded to an atom that is not deleted"); + error->all(FLERR,"Fix bond/react: A deleted atom cannot remain bonded to an atom that is not deleted"); } } } @@ -2483,20 +2484,18 @@ void FixBondReact::find_landlocked_atoms(int myrxn) // also, if atoms change number of bonds, but aren't landlocked, that could be bad if (me == 0) for (int i = 0; i < twomol->natoms; i++) { - if (create_atoms[i][myrxn] == 0) { - if (twomol_nxspecial[i][0] != onemol_nxspecial[equivalences[i][1][myrxn]-1][0] && landlocked_atoms[i][myrxn] == 0) { - char str[128]; - snprintf(str,128,"Bond/react: Atom affected by reaction %s too close to template edge",rxn_name[myrxn]); - error->warning(FLERR,str); + if ((create_atoms[i][myrxn] == 0) && + (twomol_nxspecial[i][0] != onemol_nxspecial[equivalences[i][1][myrxn]-1][0]) && + (landlocked_atoms[i][myrxn] == 0)) + error->warning(FLERR, "Fix bond/react: Atom affected by reaction {} is too close " + "to template edge",rxn_name[myrxn]); break; - } - } } // finally, if a created atom is not landlocked, bad! for (int i = 0; i < twomol->natoms; i++) { if (create_atoms[i][myrxn] == 1 && landlocked_atoms[i][myrxn] == 0) { - error->one(FLERR,"Bond/react: Created atom too close to template edge"); + error->one(FLERR,"Fix bond/react: Created atom too close to template edge"); } } } @@ -2904,6 +2903,11 @@ void FixBondReact::update_everything() int nmark = nlocal; memory->create(mark,nmark,"bond/react:mark"); for (int i = 0; i < nmark; i++) mark[i] = 0; + + // flag used to delete special interactions + int *delflag; + memory->create(delflag,atom->maxspecial,"bond/react:delflag"); + tagint *tag = atom->tag; AtomVec *avec = atom->avec; @@ -3029,62 +3033,68 @@ void FixBondReact::update_everything() // very nice and easy to completely overwrite special bond info for landlocked atoms for (int i = 0; i < update_num_mega; i++) { rxnID = update_mega_glove[0][i]; + onemol = atom->molecules[unreacted_mol[rxnID]]; twomol = atom->molecules[reacted_mol[rxnID]]; for (int j = 0; j < twomol->natoms; j++) { int jj = equivalences[j][1][rxnID]-1; - if (atom->map(update_mega_glove[jj+1][i]) < nlocal && atom->map(update_mega_glove[jj+1][i]) >= 0) { + int ilocal = atom->map(update_mega_glove[jj+1][i]); + if (ilocal < nlocal && ilocal >= 0) { if (landlocked_atoms[j][rxnID] == 1) { for (int k = 0; k < 3; k++) { - nspecial[atom->map(update_mega_glove[jj+1][i])][k] = twomol->nspecial[j][k]; + nspecial[ilocal][k] = twomol->nspecial[j][k]; } for (int p = 0; p < twomol->nspecial[j][2]; p++) { - special[atom->map(update_mega_glove[jj+1][i])][p] = update_mega_glove[equivalences[twomol->special[j][p]-1][1][rxnID]][i]; + special[ilocal][p] = update_mega_glove[equivalences[twomol->special[j][p]-1][1][rxnID]][i]; } } // now delete and replace landlocked atoms from non-landlocked atoms' special info + // delete 1-2, 1-3, 1-4 specials individually. only delete if special exists in pre-reaction template if (landlocked_atoms[j][rxnID] == 0) { - for (int k = nspecial[atom->map(update_mega_glove[jj+1][i])][2]-1; k > -1; k--) { - for (int p = 0; p < twomol->natoms; p++) { - int pp = equivalences[p][1][rxnID]-1; - if (p!=j && special[atom->map(update_mega_glove[jj+1][i])][k] == update_mega_glove[pp+1][i] - && landlocked_atoms[p][rxnID] == 1) { - for (int n = k; n < nspecial[atom->map(update_mega_glove[jj+1][i])][2]-1; n++) { - special[atom->map(update_mega_glove[jj+1][i])][n] = special[atom->map(update_mega_glove[jj+1][i])][n+1]; + int ispec, fspec, imolspec, fmolspec, nspecdel[3]; + for (int k = 0; k < 3; k++) nspecdel[k] = 0; + for (int k = 0; k < atom->maxspecial; k++) delflag[k] = 0; + for (int specn = 0; specn < 3; specn++) { + if (specn == 0) { + imolspec = 0; + ispec = 0; + } else { + imolspec = onemol->nspecial[jj][specn-1]; + ispec = nspecial[ilocal][specn-1]; + } + fmolspec = onemol->nspecial[jj][specn]; + fspec = nspecial[ilocal][specn]; + for (int k = ispec; k < fspec; k++) { + for (int p = imolspec; p < fmolspec; p++) { + if (update_mega_glove[onemol->special[jj][p]][i] == special[ilocal][k]) { + delflag[k] = 1; + for (int m = 2; m >= specn; m--) nspecdel[m]++; + break; } - if (k+1 > nspecial[atom->map(update_mega_glove[jj+1][i])][1]) { - nspecial[atom->map(update_mega_glove[jj+1][i])][2]--; - } else if (k+1 > nspecial[atom->map(update_mega_glove[jj+1][i])][0]) { - nspecial[atom->map(update_mega_glove[jj+1][i])][1]--; - nspecial[atom->map(update_mega_glove[jj+1][i])][2]--; - } else { - nspecial[atom->map(update_mega_glove[jj+1][i])][0]--; - nspecial[atom->map(update_mega_glove[jj+1][i])][1]--; - nspecial[atom->map(update_mega_glove[jj+1][i])][2]--; - } - break; } } } + int incr = 0; + for (int k = 0; k < nspecial[ilocal][2]; k++) + if (delflag[k] == 0) special[ilocal][incr++] = special[ilocal][k]; + for (int m = 0; m < 3; m++) nspecial[ilocal][m] -= nspecdel[m]; // now reassign from reacted template for (int k = 0; k < twomol->nspecial[j][2]; k++) { - if (landlocked_atoms[twomol->special[j][k]-1][rxnID] == 1) { - if (k > twomol->nspecial[j][1] - 1) { - insert_num = nspecial[atom->map(update_mega_glove[jj+1][i])][2]++; - } else if (k > twomol->nspecial[j][0] - 1) { - insert_num = nspecial[atom->map(update_mega_glove[jj+1][i])][1]++; - nspecial[atom->map(update_mega_glove[jj+1][i])][2]++; - } else { - insert_num = nspecial[atom->map(update_mega_glove[jj+1][i])][0]++; - nspecial[atom->map(update_mega_glove[jj+1][i])][1]++; - nspecial[atom->map(update_mega_glove[jj+1][i])][2]++; - } - if (nspecial[atom->map(update_mega_glove[jj+1][i])][2] > atom->maxspecial) - error->one(FLERR,"Bond/react special bond generation overflow"); - for (int n = nspecial[atom->map(update_mega_glove[jj+1][i])][2]-1; n > insert_num; n--) { - special[atom->map(update_mega_glove[jj+1][i])][n] = special[atom->map(update_mega_glove[jj+1][i])][n-1]; - } - special[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->special[j][k]-1][1][rxnID]][i]; + if (k > twomol->nspecial[j][1] - 1) { + insert_num = nspecial[ilocal][2]++; + } else if (k > twomol->nspecial[j][0] - 1) { + insert_num = nspecial[ilocal][1]++; + nspecial[ilocal][2]++; + } else { + insert_num = nspecial[ilocal][0]++; + nspecial[ilocal][1]++; + nspecial[ilocal][2]++; } + if (nspecial[ilocal][2] > atom->maxspecial) + error->one(FLERR,"Fix bond/react special bond generation overflow"); + for (int n = nspecial[ilocal][2]-1; n > insert_num; n--) { + special[ilocal][n] = special[ilocal][n-1]; + } + special[ilocal][insert_num] = update_mega_glove[equivalences[twomol->special[j][k]-1][1][rxnID]][i]; } } } @@ -3173,7 +3183,7 @@ void FixBondReact::update_everything() dynamic_cast(ihistory)->check_cache(atom->map(update_mega_glove[jj+1][i]), insert_num); num_bond[atom->map(update_mega_glove[jj+1][i])]++; if (num_bond[atom->map(update_mega_glove[jj+1][i])] > atom->bond_per_atom) - error->one(FLERR,"Bond/react topology/atom exceed system topology/atom"); + error->one(FLERR,"Fix bond/react topology/atom exceed system topology/atom"); delta_bonds++; } } @@ -3253,7 +3263,7 @@ void FixBondReact::update_everything() angle_atom3[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->angle_atom3[j][p]-1][1][rxnID]][i]; num_angle[atom->map(update_mega_glove[jj+1][i])]++; if (num_angle[atom->map(update_mega_glove[jj+1][i])] > atom->angle_per_atom) - error->one(FLERR,"Bond/react topology/atom exceed system topology/atom"); + error->one(FLERR,"Fix bond/react topology/atom exceed system topology/atom"); delta_angle++; } } @@ -3336,7 +3346,7 @@ void FixBondReact::update_everything() dihedral_atom4[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->dihedral_atom4[j][p]-1][1][rxnID]][i]; num_dihedral[atom->map(update_mega_glove[jj+1][i])]++; if (num_dihedral[atom->map(update_mega_glove[jj+1][i])] > atom->dihedral_per_atom) - error->one(FLERR,"Bond/react topology/atom exceed system topology/atom"); + error->one(FLERR,"Fix bond/react topology/atom exceed system topology/atom"); delta_dihed++; } } @@ -3419,7 +3429,7 @@ void FixBondReact::update_everything() improper_atom4[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->improper_atom4[j][p]-1][1][rxnID]][i]; num_improper[atom->map(update_mega_glove[jj+1][i])]++; if (num_improper[atom->map(update_mega_glove[jj+1][i])] > atom->improper_per_atom) - error->one(FLERR,"Bond/react topology/atom exceed system topology/atom"); + error->one(FLERR,"Fix bond/react topology/atom exceed system topology/atom"); delta_imprp++; } } @@ -3480,6 +3490,7 @@ void FixBondReact::update_everything() } } memory->destroy(mark); + memory->destroy(delflag); MPI_Allreduce(&ndelone,&ndel,1,MPI_INT,MPI_SUM,world); @@ -3590,7 +3601,7 @@ int FixBondReact::insert_atoms(tagint **my_mega_glove, int iupdate) int ipre = equivalences[j][1][rxnID]-1; // equiv pre-reaction template index if (!create_atoms[j][rxnID] && !delete_atoms[ipre][rxnID]) { if (atom->map(my_mega_glove[ipre+1][iupdate]) < 0) { - printf("WARNING: eligible atoms skipped for created-atoms fit on %d\n",me); + error->warning(FLERR," eligible atoms skipped for created-atoms fit on rank {}\n",me); continue; } iatom = atom->map(my_mega_glove[ipre+1][iupdate]); @@ -3793,7 +3804,7 @@ void FixBondReact::read(int myrxn) // skip 1st line of file eof = fgets(line,MAXLINE,fp); - if (eof == nullptr) error->one(FLERR,"Bond/react: Unexpected end of superimpose file"); + if (eof == nullptr) error->one(FLERR,"Fix bond/react: Unexpected end of superimpose file"); // read header lines // skip blank lines or lines that start with "#" @@ -3814,7 +3825,7 @@ void FixBondReact::read(int myrxn) else if (strstr(line,"equivalences")) { sscanf(line,"%d",&nequivalent); if (nequivalent != onemol->natoms) - error->one(FLERR,"Bond/react: Number of equivalences in map file must " + error->one(FLERR,"Fix bond/react: Number of equivalences in map file must " "equal number of atoms in reaction templates"); } else if (strstr(line,"deleteIDs")) sscanf(line,"%d",&ndelete); @@ -3838,16 +3849,16 @@ void FixBondReact::read(int myrxn) while (strlen(keyword)) { if (strcmp(keyword,"InitiatorIDs") == 0 || strcmp(keyword,"BondingIDs") == 0) { if (strcmp(keyword,"BondingIDs") == 0) - if (me == 0) error->warning(FLERR,"Bond/react: The BondingIDs section title has been deprecated. Please use InitiatorIDs instead."); + if (me == 0) error->warning(FLERR,"Fix bond/react: The BondingIDs section title has been deprecated. Please use InitiatorIDs instead."); bondflag = 1; readline(line); sscanf(line,"%d",&ibonding[myrxn]); if (ibonding[myrxn] > onemol->natoms) - error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); + error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file"); readline(line); sscanf(line,"%d",&jbonding[myrxn]); if (jbonding[myrxn] > onemol->natoms) - error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); + error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file"); } else if (strcmp(keyword,"EdgeIDs") == 0) { EdgeIDs(line, myrxn); } else if (strcmp(keyword,"Equivalences") == 0) { @@ -3861,7 +3872,7 @@ void FixBondReact::read(int myrxn) ChiralCenters(line, myrxn); } else if (strcmp(keyword,"Constraints") == 0) { ReadConstraints(line, myrxn); - } else error->one(FLERR,"Bond/react: Unknown section in map file"); + } else error->one(FLERR,"Fix bond/react: Unknown section in map file"); parse_keyword(1,line,keyword); @@ -3869,7 +3880,7 @@ void FixBondReact::read(int myrxn) // error check if (bondflag == 0 || equivflag == 0) - error->all(FLERR,"Bond/react: Map file missing InitiatorIDs or Equivalences section\n"); + error->all(FLERR,"Fix bond/react: Map file missing InitiatorIDs or Equivalences section\n"); } void FixBondReact::EdgeIDs(char *line, int myrxn) @@ -3881,7 +3892,7 @@ void FixBondReact::EdgeIDs(char *line, int myrxn) readline(line); sscanf(line,"%d",&tmp); if (tmp > onemol->natoms) - error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); + error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file"); edge[tmp-1][myrxn] = 1; } } @@ -3894,7 +3905,7 @@ void FixBondReact::Equivalences(char *line, int myrxn) readline(line); sscanf(line,"%d %d",&tmp1,&tmp2); if (tmp1 > onemol->natoms || tmp2 > twomol->natoms) - error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); + error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file"); //equivalences is-> clmn 1: post-reacted, clmn 2: pre-reacted equivalences[tmp2-1][0][myrxn] = tmp2; equivalences[tmp2-1][1][myrxn] = tmp1; @@ -3911,7 +3922,7 @@ void FixBondReact::DeleteAtoms(char *line, int myrxn) readline(line); sscanf(line,"%d",&tmp); if (tmp > onemol->natoms) - error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); + error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file"); delete_atoms[tmp-1][myrxn] = 1; } } @@ -3943,17 +3954,17 @@ void FixBondReact::ChiralCenters(char *line, int myrxn) readline(line); sscanf(line,"%d",&tmp); if (tmp > onemol->natoms) - error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); + error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file"); chiral_atoms[tmp-1][0][myrxn] = 1; if (onemol->xflag == 0) - error->one(FLERR,"Bond/react: Molecule template 'Coords' section required for chiralIDs keyword"); + error->one(FLERR,"Fix bond/react: Molecule template 'Coords' section required for chiralIDs keyword"); if ((int) onemol_nxspecial[tmp-1][0] != 4) - error->one(FLERR,"Bond/react: Chiral atoms must have exactly four first neighbors"); + error->one(FLERR,"Fix bond/react: Chiral atoms must have exactly four first neighbors"); for (int j = 0; j < 4; j++) { for (int k = j+1; k < 4; k++) { if (onemol->type[onemol_xspecial[tmp-1][j]-1] == onemol->type[onemol_xspecial[tmp-1][k]-1]) - error->one(FLERR,"Bond/react: First neighbors of chiral atoms must be of mutually different types"); + error->one(FLERR,"Fix bond/react: First neighbors of chiral atoms must be of mutually different types"); } } // record order of atom types, and coords @@ -3979,7 +3990,7 @@ void FixBondReact::ReadConstraints(char *line, int myrxn) for (int i = 0; i < nconstraints[myrxn]; i++) { readline(line); // find left parentheses, add to constraintstr, and update line - for (int j = 0; j < strlen(line); j++) { + for (int j = 0; j < (int)strlen(line); j++) { if (line[j] == '(') strcat(constraintstr[myrxn],"("); if (isalpha(line[j])) { line = line + j; @@ -3998,7 +4009,7 @@ void FixBondReact::ReadConstraints(char *line, int myrxn) while (lptr[0] != ' ') lptr++; // skip second 'word' } // find right parentheses - for (int j = 0; j < strlen(lptr); j++) + for (int j = 0; j < (int)strlen(lptr); j++) if (lptr[j] == ')') strcat(constraintstr[myrxn],")"); // find logic symbols, and trim line via ptr if ((ptr = strstr(lptr,"&&"))) { @@ -4059,14 +4070,14 @@ void FixBondReact::ReadConstraints(char *line, int myrxn) constraints[i][myrxn].id[0] = -1; // optional molecule fragment if (isalpha(strargs[0][0])) { int ifragment = onemol->findfragment(strargs[0]); - if (ifragment < 0) error->one(FLERR,"Bond/react: Molecule fragment does not exist"); + if (ifragment < 0) error->one(FLERR,"Fix bond/react: Molecule fragment does not exist"); else constraints[i][myrxn].id[0] = ifragment; } } else if (strcmp(constraint_type,"custom") == 0) { constraints[i][myrxn].type = CUSTOM; std::vector args = utils::split_words(line); constraints[i][myrxn].str = args[1]; - } else error->one(FLERR,"Bond/react: Illegal constraint type in 'Constraints' section of map file"); + } else error->one(FLERR,"Fix bond/react: Illegal constraint type in 'Constraints' section of map file"); } strcat(constraintstr[myrxn],")"); // close boolean constraint logic string delete [] constraint_type; @@ -4083,12 +4094,12 @@ void FixBondReact::readID(char *strarg, int iconstr, int myrxn, int i) if (isalpha(strarg[0])) { constraints[iconstr][myrxn].idtype[i] = FRAG; // fragment vs. atom ID flag int ifragment = onemol->findfragment(strarg); - if (ifragment < 0) error->one(FLERR,"Bond/react: Molecule fragment does not exist"); + if (ifragment < 0) error->one(FLERR,"Fix bond/react: Molecule fragment does not exist"); constraints[iconstr][myrxn].id[i] = ifragment; } else { constraints[iconstr][myrxn].idtype[i] = ATOM; // fragment vs. atom ID flag int iatom = atoi(strarg); - if (iatom > onemol->natoms) error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); + if (iatom > onemol->natoms) error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file"); constraints[iconstr][myrxn].id[i] = iatom; } } @@ -4096,11 +4107,7 @@ void FixBondReact::readID(char *strarg, int iconstr, int myrxn, int i) void FixBondReact::open(char *file) { fp = fopen(file,"r"); - if (fp == nullptr) { - char str[128]; - snprintf(str,128,"Bond/react: Cannot open map file %s",file); - error->one(FLERR,str); - } + if (fp == nullptr) error->one(FLERR, "Fix bond/react: Cannot open map file {}",file); } void FixBondReact::readline(char *line) @@ -4111,7 +4118,7 @@ void FixBondReact::readline(char *line) else n = strlen(line) + 1; } MPI_Bcast(&n,1,MPI_INT,0,world); - if (n == 0) error->all(FLERR,"Bond/react: Unexpected end of map file"); + if (n == 0) error->all(FLERR,"Fix bond/react: Unexpected end of map file"); MPI_Bcast(line,n,MPI_CHAR,0,world); } diff --git a/src/VTK/dump_vtk.cpp b/src/VTK/dump_vtk.cpp index 51c6632b78..f346badfb5 100644 --- a/src/VTK/dump_vtk.cpp +++ b/src/VTK/dump_vtk.cpp @@ -334,13 +334,15 @@ int DumpVTK::count() // un-choose if not in region - auto region = domain->get_region_by_id(idregion); - if (region) { - region->prematch(); - double **x = atom->x; - for (i = 0; i < nlocal; i++) - if (choose[i] && region->match(x[i][0],x[i][1],x[i][2]) == 0) - choose[i] = 0; + if (idregion) { + auto region = domain->get_region_by_id(idregion); + if (region) { + region->prematch(); + double **x = atom->x; + for (i = 0; i < nlocal; i++) + if (choose[i] && region->match(x[i][0],x[i][1],x[i][2]) == 0) + choose[i] = 0; + } } // un-choose if any threshold criterion isn't met diff --git a/src/dump.cpp b/src/dump.cpp index 22750ed05c..9a8bac052a 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -1151,7 +1151,8 @@ void Dump::modify_params(int narg, char **arg) } } if ((icol < 0) || (icol >= (int)keyword_user.size())) - error->all(FLERR, "Illegal thermo_modify command"); + error->all(FLERR, "Incorrect dump_modify arguments: {} {} {}", + arg[iarg], arg[iarg+1], arg[iarg+2]); keyword_user[icol] = arg[iarg+2]; iarg += 3; } diff --git a/src/dump_local.cpp b/src/dump_local.cpp index 012e8b95dd..5fad243e74 100644 --- a/src/dump_local.cpp +++ b/src/dump_local.cpp @@ -34,9 +34,9 @@ using namespace LAMMPS_NS; DumpLocal::DumpLocal(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg), - label(nullptr), vtype(nullptr), vformat(nullptr), columns(nullptr), field2index(nullptr), - argindex(nullptr), id_compute(nullptr), compute(nullptr), id_fix(nullptr), fix(nullptr), - pack_choice(nullptr) + label(nullptr), vtype(nullptr), vformat(nullptr), columns(nullptr), columns_default(nullptr), + field2index(nullptr), argindex(nullptr), id_compute(nullptr), compute(nullptr), + id_fix(nullptr), fix(nullptr), pack_choice(nullptr) { if (narg == 5) error->all(FLERR,"No dump local arguments specified"); @@ -87,25 +87,30 @@ DumpLocal::DumpLocal(LAMMPS *lmp, int narg, char **arg) : // setup format strings vformat = new char*[size_one]; - std::string fdefault; + std::string cols; + for (int i = 0; i < size_one; i++) { - if (vtype[i] == Dump::INT) fdefault += "%d "; - else if (vtype[i] == Dump::DOUBLE) fdefault += "%g "; + if (vtype[i] == Dump::INT) cols += "%d "; + else if (vtype[i] == Dump::DOUBLE) cols += "%g "; vformat[i] = nullptr; } - format_default = utils::strdup(fdefault); + cols.resize(cols.size()-1); + format_default = utils::strdup(cols); format_column_user = new char*[size_one]; for (int i = 0; i < size_one; i++) format_column_user[i] = nullptr; // setup column string - std::string cols; + cols.clear(); + keyword_user.resize(nfield); for (int iarg = 0; iarg < nfield; iarg++) { + key2col[earg[iarg]] = iarg; + keyword_user[iarg].clear(); + if (cols.size()) cols += " "; cols += earg[iarg]; - cols += " "; } - columns = utils::strdup(cols); + columns_default = utils::strdup(cols); // setup default label string @@ -143,6 +148,7 @@ DumpLocal::~DumpLocal() delete[] format_column_user; delete[] columns; + delete[] columns_default; delete[] label; } @@ -150,6 +156,19 @@ DumpLocal::~DumpLocal() void DumpLocal::init_style() { + // assemble ITEMS: column string from defaults and user values + + delete[] columns; + std::string combined; + int icol = 0; + for (auto item : utils::split_words(columns_default)) { + if (combined.size()) combined += " "; + if (keyword_user[icol].size()) combined += keyword_user[icol]; + else combined += item; + ++icol; + } + columns = utils::strdup(combined); + if (sort_flag && sortcol == 0) error->all(FLERR,"Dump local cannot sort by atom ID"); diff --git a/src/dump_local.h b/src/dump_local.h index 160ff87f0a..ae49d6c479 100644 --- a/src/dump_local.h +++ b/src/dump_local.h @@ -37,7 +37,8 @@ class DumpLocal : public Dump { int *vtype; // type of each vector (INT, DOUBLE) char **vformat; // format string for each vector element - char *columns; // column labels + char *columns; // column labels + char *columns_default; int nfield; // # of keywords listed by user diff --git a/src/fix_store.cpp b/src/fix_store.cpp index a80c9b0b56..b94f573376 100644 --- a/src/fix_store.cpp +++ b/src/fix_store.cpp @@ -77,7 +77,7 @@ vstore(nullptr), astore(nullptr), rbuf(nullptr) else if (narg == 6) arrayflag = 1; else tensorflag = 1; nvalues = n2*n3; - nbytes = n2*n3 * sizeof(double); + nbytes = nvalues * sizeof(double); } vstore = nullptr; @@ -194,7 +194,7 @@ void FixStore::write_restart(FILE *fp) rbuf[0] = n1; rbuf[1] = n2; if (vecflag) memcpy(&rbuf[2],vstore,n1*sizeof(double)); - else if (arrayflag) memcpy(&rbuf[2],&astore[0][0],n1*n2*sizeof(double)); + else if (arrayflag) memcpy(&rbuf[2],&astore[0][0],sizeof(double)*n1*n2); int n = n1*n2 + 2; if (comm->me == 0) { @@ -391,8 +391,8 @@ int FixStore::size_restart(int /*nlocal*/) double FixStore::memory_usage() { - double bytes = 0.0; - if (flavor == GLOBAL) bytes += n1*n2 * sizeof(double); - if (flavor == PERATOM) bytes += atom->nmax*n2*n3 * sizeof(double); + double bytes = (double) n1 * n2; + if (flavor == GLOBAL) bytes *= sizeof(double); + if (flavor == PERATOM) bytes *= atom->nmax * sizeof(double); return bytes; } diff --git a/src/pair.h b/src/pair.h index 5f2cd00373..048abb6bb9 100644 --- a/src/pair.h +++ b/src/pair.h @@ -19,8 +19,8 @@ namespace LAMMPS_NS { class Pair : protected Pointers { - friend class AngleSDK; - friend class AngleSDKOMP; + friend class AngleSPICA; + friend class AngleSPICAOMP; friend class BondQuartic; friend class BondQuarticOMP; friend class DihedralCharmm; diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 375423c321..2ea749a3a3 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -33,9 +33,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp), - styles(nullptr), keywords(nullptr), multiple(nullptr), nmap(nullptr), - map(nullptr), special_lj(nullptr), special_coul(nullptr), compute_tally(nullptr), cutmax_style(nullptr) +PairHybrid::PairHybrid(LAMMPS *lmp) : + Pair(lmp), styles(nullptr), cutmax_style(nullptr), keywords(nullptr), multiple(nullptr), + nmap(nullptr), map(nullptr), special_lj(nullptr), special_coul(nullptr), compute_tally(nullptr) { nstyles = 0; diff --git a/src/variable.cpp b/src/variable.cpp index 878066f466..84ab0d69ae 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -2561,9 +2561,14 @@ double Variable::collapse_tree(Tree *tree) arg2 = collapse_tree(tree->second); if (tree->first->type != VALUE || tree->second->type != VALUE) return 0.0; tree->type = VALUE; - double delta = update->ntimestep - update->beginstep; - if (delta != 0.0) delta /= update->endstep - update->beginstep; - tree->value = arg1 + delta*(arg2-arg1); + if (update->whichflag == 0) { + tree->value = arg1; + } else { + double delta = update->ntimestep - update->beginstep; + if ((delta != 0.0) && (update->beginstep != update->endstep)) + delta /= update->endstep - update->beginstep; + tree->value = arg1 + delta*(arg2-arg1); + } return tree->value; } @@ -2730,7 +2735,7 @@ double Variable::collapse_tree(Tree *tree) tree->extra[0]->type != VALUE) return 0.0; tree->type = VALUE; if (arg3 == 0.0) - error->one(FLERR,"Invalid math function in variable formula"); + error->one(FLERR,"Invalid swiggle(x,y,z) function in variable formula: z must be > 0"); double delta = update->ntimestep - update->beginstep; double omega = 2.0*MY_PI/arg3; tree->value = arg1 + arg2*sin(omega*delta*update->dt); @@ -2745,7 +2750,7 @@ double Variable::collapse_tree(Tree *tree) tree->extra[0]->type != VALUE) return 0.0; tree->type = VALUE; if (arg3 == 0.0) - error->one(FLERR,"Invalid math function in variable formula"); + error->one(FLERR,"Invalid cwiggle(x,y,z) function in variable formula: z must be > 0"); double delta = update->ntimestep - update->beginstep; double omega = 2.0*MY_PI/arg3; tree->value = arg1 + arg2*(1.0-cos(omega*delta*update->dt)); @@ -2935,9 +2940,14 @@ double Variable::eval_tree(Tree *tree, int i) if (tree->type == RAMP) { arg1 = eval_tree(tree->first,i); arg2 = eval_tree(tree->second,i); - double delta = update->ntimestep - update->beginstep; - if (delta != 0.0) delta /= update->endstep - update->beginstep; - arg = arg1 + delta*(arg2-arg1); + if (update->whichflag == 0) { + arg = arg1; + } else { + double delta = update->ntimestep - update->beginstep; + if ((delta != 0.0) && (update->beginstep != update->endstep)) + delta /= update->endstep - update->beginstep; + arg = arg1 + delta*(arg2-arg1); + } return arg; } @@ -3054,7 +3064,7 @@ double Variable::eval_tree(Tree *tree, int i) arg2 = eval_tree(tree->second,i); arg3 = eval_tree(tree->extra[0],i); if (arg3 == 0.0) - error->one(FLERR,"Invalid math function in variable formula"); + error->one(FLERR,"Invalid swiggle(x,y,z) function in variable formula: z must be > 0"); double delta = update->ntimestep - update->beginstep; double omega = 2.0*MY_PI/arg3; arg = arg1 + arg2*sin(omega*delta*update->dt); @@ -3066,7 +3076,7 @@ double Variable::eval_tree(Tree *tree, int i) arg2 = eval_tree(tree->second,i); arg3 = eval_tree(tree->extra[0],i); if (arg3 == 0.0) - error->one(FLERR,"Invalid math function in variable formula"); + error->one(FLERR,"Invalid cwiggle(x,y,z) function in variable formula: z must be > 0"); double delta = update->ntimestep - update->beginstep; double omega = 2.0*MY_PI/arg3; arg = arg1 + arg2*(1.0-cos(omega*delta*update->dt)); @@ -3445,14 +3455,17 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree } else if (strcmp(word,"ramp") == 0) { if (narg != 2) print_var_error(FLERR,"Invalid math function in variable formula",ivar); - if (update->whichflag == 0) - print_var_error(FLERR,"Cannot use ramp in variable formula between runs",ivar); if (tree) newtree->type = RAMP; else { - double delta = update->ntimestep - update->beginstep; - if (delta != 0.0) delta /= update->endstep - update->beginstep; - double value = value1 + delta*(value2-value1); - argstack[nargstack++] = value; + if (update->whichflag == 0) { + argstack[nargstack++] = value1; + } else { + double delta = update->ntimestep - update->beginstep; + if ((delta != 0.0) && (update->beginstep != update->endstep)) + delta /= update->endstep - update->beginstep; + double value = value1 + delta*(value2-value1); + argstack[nargstack++] = value; + } } } else if (strcmp(word,"stagger") == 0) { @@ -3610,9 +3623,9 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree } else if (strcmp(word,"vdisplace") == 0) { if (narg != 2) - print_var_error(FLERR,"Invalid math function in variable formula",ivar); - if (update->whichflag == 0) - print_var_error(FLERR,"Cannot use vdisplace in variable formula between runs",ivar); + print_var_error(FLERR,"Invalid vdisplace function in variable formula: must have 2 arguments",ivar); + if (modify->get_fix_by_style("dt/reset").size() > 0) + print_var_error(FLERR,"Must not use vdisplace(x,y) function with fix dt/reset",ivar); if (tree) newtree->type = VDISPLACE; else { double delta = update->ntimestep - update->beginstep; @@ -3622,13 +3635,13 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree } else if (strcmp(word,"swiggle") == 0) { if (narg != 3) - print_var_error(FLERR,"Invalid math function in variable formula",ivar); - if (update->whichflag == 0) - print_var_error(FLERR,"Cannot use swiggle in variable formula between runs",ivar); - if (tree) newtree->type = CWIGGLE; + print_var_error(FLERR,"Invalid swiggle function in variable formula: must have 3 arguments",ivar); + if (modify->get_fix_by_style("dt/reset").size() > 0) + print_var_error(FLERR,"Must not use swiggle(x,y,z) function with fix dt/reset",ivar); + if (tree) newtree->type = SWIGGLE; else { if (values[0] == 0.0) - print_var_error(FLERR,"Invalid math function in variable formula",ivar); + print_var_error(FLERR,"Invalid swiggle(x,y,z) function in variable formula: z must be > 0",ivar); double delta = update->ntimestep - update->beginstep; double omega = 2.0*MY_PI/values[0]; double value = value1 + value2*sin(omega*delta*update->dt); @@ -3637,13 +3650,13 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree } else if (strcmp(word,"cwiggle") == 0) { if (narg != 3) - print_var_error(FLERR,"Invalid math function in variable formula",ivar); - if (update->whichflag == 0) - print_var_error(FLERR,"Cannot use cwiggle in variable formula between runs",ivar); + print_var_error(FLERR,"Invalid cwiggle function in variable formula: must have 3 arguments",ivar); + if (modify->get_fix_by_style("dt/reset").size() > 0) + print_var_error(FLERR,"Must not use cwiggle(x,y,z) function with fix dt/reset",ivar); if (tree) newtree->type = CWIGGLE; else { if (values[0] == 0.0) - print_var_error(FLERR,"Invalid math function in variable formula",ivar); + print_var_error(FLERR,"Invalid cwiggle(x,y,z) function in variable formula: z must be > 0",ivar); double delta = update->ntimestep - update->beginstep; double omega = 2.0*MY_PI/values[0]; double value = value1 + value2*(1.0-cos(omega*delta*update->dt)); diff --git a/tools/kate/lammps.xml b/tools/kate/lammps.xml index 0d8ba0fda4..d97b5cc8d3 100644 --- a/tools/kate/lammps.xml +++ b/tools/kate/lammps.xml @@ -394,6 +394,8 @@ edip eff/cut gauss/cut + lj/spica + lj/spica/coul/long lj/sdk lj/sdk/coul/long lj/sf @@ -517,6 +519,10 @@ lj/gromacs/coul/gromacs/omp lj/gromacs/cuda lj/gromacs/omp + lj/spica/gpu + lj/spica/omp + lj/spica/coul/long/gpu + lj/spica/coul/long/omp lj/sdk/gpu lj/sdk/omp lj/sdk/coul/long/gpu @@ -596,6 +602,7 @@ table + spica sdk cosine/shift cosine/shift/exp diff --git a/tools/moltemplate/README.txt b/tools/moltemplate/README.txt index 97f68a85de..c33554b14d 100644 --- a/tools/moltemplate/README.txt +++ b/tools/moltemplate/README.txt @@ -9,7 +9,7 @@ cross-platform, text-based molecule and topology builder for LAMMPS. Moltemplate was originally conceived for building custom coarse-grained molecular models, but it has since been generalized for all-atom simulations as well. It currently supports the OPLS, COMPASS, AMBER(GAFF,GAFF2), -MARTINI, SDK, LOPLS(2015), and TraPPE(1998) force fields, and includes +MARTINI, SPICA(SDK), LOPLS(2015), and TraPPE(1998) force fields, and includes (New force fields and examples are added continually through user contributions). diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk.yaml b/unittest/force-styles/tests/mol-pair-lj_spica.yaml similarity index 99% rename from unittest/force-styles/tests/mol-pair-lj_sdk.yaml rename to unittest/force-styles/tests/mol-pair-lj_spica.yaml index 74f8b1d80d..10d0602934 100644 --- a/unittest/force-styles/tests/mol-pair-lj_sdk.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_spica.yaml @@ -5,12 +5,12 @@ epsilon: 5e-14 skip_tests: prerequisites: ! | atom full - pair lj/sdk + pair lj/spica pre_commands: ! | variable write_data_pair index ij post_commands: ! "" input_file: in.fourmol -pair_style: lj/sdk 8.0 +pair_style: lj/spica 8.0 pair_coeff: ! | 1 1 lj9_6 0.02 2.5 1 2 lj9_6 0.01 1.58114 diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_spica_coul_long.yaml similarity index 98% rename from unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml rename to unittest/force-styles/tests/mol-pair-lj_spica_coul_long.yaml index 8decb35c5b..7f03b7b063 100644 --- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_spica_coul_long.yaml @@ -5,7 +5,7 @@ epsilon: 5e-14 skip_tests: prerequisites: ! | atom full - pair lj/sdk/coul/long + pair lj/spica/coul/long kspace ewald pre_commands: ! | variable write_data_pair index ij @@ -15,7 +15,7 @@ post_commands: ! | kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol -pair_style: lj/sdk/coul/long 8.0 +pair_style: lj/spica/coul/long 8.0 pair_coeff: ! | 1 1 lj9_6 0.02 2.5 1 2 lj9_6 0.01 1.58114 diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_spica_coul_msm.yaml similarity index 98% rename from unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml rename to unittest/force-styles/tests/mol-pair-lj_spica_coul_msm.yaml index e0e0629d10..64ec316de4 100644 --- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_spica_coul_msm.yaml @@ -5,7 +5,7 @@ epsilon: 5e-14 skip_tests: prerequisites: ! | atom full - pair lj/sdk/coul/long + pair lj/spica/coul/long kspace ewald pre_commands: ! | variable write_data_pair index ij @@ -16,7 +16,7 @@ post_commands: ! | kspace_modify cutoff/adjust no kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol -pair_style: lj/sdk/coul/msm 12.0 +pair_style: lj/spica/coul/msm 12.0 pair_coeff: ! | 1 1 lj9_6 0.02 2.5 1 2 lj9_6 0.01 1.58114 diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-lj_spica_coul_msm_table.yaml similarity index 98% rename from unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml rename to unittest/force-styles/tests/mol-pair-lj_spica_coul_msm_table.yaml index 035838fc1d..e7448e8337 100644 --- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_spica_coul_msm_table.yaml @@ -5,7 +5,7 @@ epsilon: 5e-14 skip_tests: gpu prerequisites: ! | atom full - pair lj/sdk/coul/long + pair lj/spica/coul/long kspace ewald pre_commands: ! | variable write_data_pair index ij @@ -16,7 +16,7 @@ post_commands: ! | kspace_modify cutoff/adjust no kspace_modify pressure/scalar no # required for OPENMP with msm input_file: in.fourmol -pair_style: lj/sdk/coul/msm 12.0 +pair_style: lj/spica/coul/msm 12.0 pair_coeff: ! | 1 1 lj9_6 0.02 2.5 1 2 lj9_6 0.01 1.58114 diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_spica_coul_table.yaml similarity index 98% rename from unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml rename to unittest/force-styles/tests/mol-pair-lj_spica_coul_table.yaml index 108460d616..3d1468b16c 100644 --- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_spica_coul_table.yaml @@ -5,7 +5,7 @@ epsilon: 5e-14 skip_tests: gpu prerequisites: ! | atom full - pair lj/sdk/coul/long + pair lj/spica/coul/long kspace ewald pre_commands: ! | variable write_data_pair index ij @@ -15,7 +15,7 @@ post_commands: ! | kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol -pair_style: lj/sdk/coul/long 8.0 +pair_style: lj/spica/coul/long 8.0 pair_coeff: ! | 1 1 lj9_6 0.02 2.5 1 2 lj9_6 0.01 1.58114 diff --git a/unittest/formats/test_dump_local.cpp b/unittest/formats/test_dump_local.cpp index c548427201..ead071743c 100644 --- a/unittest/formats/test_dump_local.cpp +++ b/unittest/formats/test_dump_local.cpp @@ -89,7 +89,7 @@ TEST_F(DumpLocalTest, run0) ASSERT_EQ(utils::split_words(lines[5]).size(), 2); ASSERT_EQ(utils::split_words(lines[6]).size(), 2); ASSERT_EQ(utils::split_words(lines[7]).size(), 2); - ASSERT_THAT(lines[8], Eq("ITEM: ENTRIES index c_comp[1] ")); + ASSERT_THAT(lines[8], Eq("ITEM: ENTRIES index c_comp[1]")); ASSERT_EQ(utils::split_words(lines[9]).size(), 2); ASSERT_THAT(lines[9], Eq("1 1.18765 ")); delete_file(dump_file); @@ -103,7 +103,7 @@ TEST_F(DumpLocalTest, label_run0) ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_THAT(lines[2], Eq("ITEM: NUMBER OF ELEMENTS")); - ASSERT_THAT(lines[8], Eq("ITEM: ELEMENTS index c_comp[1] ")); + ASSERT_THAT(lines[8], Eq("ITEM: ELEMENTS index c_comp[1]")); delete_file(dump_file); } @@ -178,7 +178,7 @@ TEST_F(DumpLocalTest, no_buffer_run0) ASSERT_EQ(utils::split_words(lines[5]).size(), 2); ASSERT_EQ(utils::split_words(lines[6]).size(), 2); ASSERT_EQ(utils::split_words(lines[7]).size(), 2); - ASSERT_THAT(lines[8], Eq("ITEM: ENTRIES index c_comp[1] ")); + ASSERT_THAT(lines[8], Eq("ITEM: ENTRIES index c_comp[1]")); ASSERT_EQ(utils::split_words(lines[9]).size(), 2); ASSERT_THAT(lines[9], Eq("1 1.18765 ")); delete_file(dump_file);