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consolidate fortran test keeper modules into a single module

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This commit is contained in:
Axel Kohlmeyer
2022-09-29 09:47:40 -04:00
parent 77fb3e8af8
commit c068c226cc
7 changed files with 89 additions and 103 deletions
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80
unittest/fortran/test_fortran_extract_global.f90
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@ -1,7 +1,7 @@
FUNCTION f_lammps_with_args() BIND(C, name="f_lammps_with_args")
USE ISO_C_BINDING, ONLY: c_ptr
USE liblammps
USE keepglobal, ONLY: lmp
USE keepstuff, ONLY: lmp
IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_with_args
CHARACTER(len=12), DIMENSION(12), PARAMETER :: args = &
@ -15,7 +15,7 @@ END FUNCTION f_lammps_with_args
SUBROUTINE f_lammps_close() BIND(C, name="f_lammps_close")
USE ISO_C_BINDING, ONLY: c_null_ptr
USE liblammps
USE keepglobal, ONLY: lmp
USE keepstuff, ONLY: lmp
IMPLICIT NONE
CALL lmp%close()
@ -24,10 +24,10 @@ END SUBROUTINE f_lammps_close
SUBROUTINE f_lammps_setup_extract_global () BIND(C)
USE LIBLAMMPS
USE keepglobal, ONLY : lmp, demo_input, cont_input, pair_input
USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input
IMPLICIT NONE
CALL lmp%commands_list(demo_input)
CALL lmp%commands_list(big_input)
CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(pair_input)
CALL lmp%command('run 0')
@ -35,7 +35,7 @@ END SUBROUTINE f_lammps_setup_extract_global
SUBROUTINE f_lammps_setup_full_extract_global () BIND(C)
USE LIBLAMMPS
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTERFACE
SUBROUTINE f_lammps_setup_extract_global () BIND(C)
@ -53,7 +53,7 @@ END SUBROUTINE f_lammps_setup_full_extract_global
FUNCTION f_lammps_extract_global_units () BIND(C) RESULT(success)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE LIBLAMMPS
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER (C_int) :: success
CHARACTER (LEN=16) :: units
@ -70,7 +70,7 @@ END FUNCTION f_lammps_extract_global_units
FUNCTION f_lammps_extract_global_ntimestep () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: ntimestep
@ -81,7 +81,7 @@ FUNCTION f_lammps_extract_global_ntimestep () BIND(C)
END FUNCTION f_lammps_extract_global_ntimestep
FUNCTION f_lammps_extract_global_ntimestep_big () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: ntimestep
@ -93,7 +93,7 @@ END FUNCTION f_lammps_extract_global_ntimestep_big
FUNCTION f_lammps_extract_global_dt () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double), POINTER :: dt
@ -105,7 +105,7 @@ END FUNCTION f_lammps_extract_global_dt
SUBROUTINE f_lammps_extract_global_boxlo (C_boxlo) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double), DIMENSION(3) :: C_boxlo
@ -117,7 +117,7 @@ END SUBROUTINE f_lammps_extract_global_boxlo
SUBROUTINE f_lammps_extract_global_boxhi (C_boxhi) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double), DIMENSION(3) :: C_boxhi
@ -129,7 +129,7 @@ END SUBROUTINE f_lammps_extract_global_boxhi
FUNCTION f_lammps_extract_global_boxxlo () BIND(C) RESULT(C_boxxlo)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxxlo
@ -141,7 +141,7 @@ END FUNCTION f_lammps_extract_global_boxxlo
FUNCTION f_lammps_extract_global_boxxhi () BIND(C) RESULT(C_boxxhi)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxxhi
@ -153,7 +153,7 @@ END FUNCTION f_lammps_extract_global_boxxhi
FUNCTION f_lammps_extract_global_boxylo () BIND(C) RESULT(C_boxylo)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxylo
@ -165,7 +165,7 @@ END FUNCTION f_lammps_extract_global_boxylo
FUNCTION f_lammps_extract_global_boxyhi () BIND(C) RESULT(C_boxyhi)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxyhi
@ -177,7 +177,7 @@ END FUNCTION f_lammps_extract_global_boxyhi
FUNCTION f_lammps_extract_global_boxzlo () BIND(C) RESULT(C_boxzlo)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxzlo
@ -189,7 +189,7 @@ END FUNCTION f_lammps_extract_global_boxzlo
FUNCTION f_lammps_extract_global_boxzhi () BIND(C) RESULT(C_boxzhi)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxzhi
@ -201,7 +201,7 @@ END FUNCTION f_lammps_extract_global_boxzhi
SUBROUTINE f_lammps_extract_global_periodicity (C_periodicity) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), DIMENSION(3) :: C_periodicity
@ -213,7 +213,7 @@ END SUBROUTINE f_lammps_extract_global_periodicity
FUNCTION f_lammps_extract_global_triclinic () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: triclinic
@ -225,7 +225,7 @@ END FUNCTION f_lammps_extract_global_triclinic
FUNCTION f_lammps_extract_global_xy () BIND(C) RESULT(C_xy)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_xy
@ -237,7 +237,7 @@ END FUNCTION f_lammps_extract_global_xy
FUNCTION f_lammps_extract_global_xz () BIND(C) RESULT(C_xz)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_xz
@ -249,7 +249,7 @@ END FUNCTION f_lammps_extract_global_xz
FUNCTION f_lammps_extract_global_yz () BIND(C) RESULT(C_yz)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_yz
@ -261,7 +261,7 @@ END FUNCTION f_lammps_extract_global_yz
FUNCTION f_lammps_extract_global_natoms () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: natoms
@ -272,7 +272,7 @@ FUNCTION f_lammps_extract_global_natoms () BIND(C)
END FUNCTION f_lammps_extract_global_natoms
FUNCTION f_lammps_extract_global_natoms_big () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: natoms
@ -284,7 +284,7 @@ END FUNCTION f_lammps_extract_global_natoms_big
FUNCTION f_lammps_extract_global_nbonds () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nbonds
@ -295,7 +295,7 @@ FUNCTION f_lammps_extract_global_nbonds () BIND(C)
END FUNCTION f_lammps_extract_global_nbonds
FUNCTION f_lammps_extract_global_nbonds_big () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: nbonds
@ -307,7 +307,7 @@ END FUNCTION f_lammps_extract_global_nbonds_big
FUNCTION f_lammps_extract_global_nangles () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nangles
@ -318,7 +318,7 @@ FUNCTION f_lammps_extract_global_nangles () BIND(C)
END FUNCTION f_lammps_extract_global_nangles
FUNCTION f_lammps_extract_global_nangles_big () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: nangles
@ -330,7 +330,7 @@ END FUNCTION f_lammps_extract_global_nangles_big
FUNCTION f_lammps_extract_global_ndihedrals () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: ndihedrals
@ -341,7 +341,7 @@ FUNCTION f_lammps_extract_global_ndihedrals () BIND(C)
END FUNCTION f_lammps_extract_global_ndihedrals
FUNCTION f_lammps_extract_global_ndihedrals_big () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: ndihedrals
@ -353,7 +353,7 @@ END FUNCTION f_lammps_extract_global_ndihedrals_big
FUNCTION f_lammps_extract_global_nimpropers () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nimpropers
@ -364,7 +364,7 @@ FUNCTION f_lammps_extract_global_nimpropers () BIND(C)
END FUNCTION f_lammps_extract_global_nimpropers
FUNCTION f_lammps_extract_global_nimpropers_big () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: nimpropers
@ -377,7 +377,7 @@ END FUNCTION f_lammps_extract_global_nimpropers_big
FUNCTION f_lammps_extract_global_ntypes () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: ntypes
@ -389,7 +389,7 @@ END FUNCTION f_lammps_extract_global_ntypes
FUNCTION f_lammps_extract_global_nlocal () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nlocal
@ -401,7 +401,7 @@ END FUNCTION f_lammps_extract_global_nlocal
FUNCTION f_lammps_extract_global_nghost () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nghost
@ -413,7 +413,7 @@ END FUNCTION f_lammps_extract_global_nghost
FUNCTION f_lammps_extract_global_nmax () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nmax
@ -425,7 +425,7 @@ END FUNCTION f_lammps_extract_global_nmax
FUNCTION f_lammps_extract_global_boltz () BIND(C) RESULT(C_k_B)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_k_B
@ -437,7 +437,7 @@ END FUNCTION f_lammps_extract_global_boltz
FUNCTION f_lammps_extract_global_hplanck () BIND(C) RESULT(C_h)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_h
@ -449,7 +449,7 @@ END FUNCTION f_lammps_extract_global_hplanck
FUNCTION f_lammps_extract_global_angstrom () BIND(C) RESULT(Angstrom)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: Angstrom
@ -461,7 +461,7 @@ END FUNCTION f_lammps_extract_global_angstrom
FUNCTION f_lammps_extract_global_femtosecond () BIND(C) RESULT(fs)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: fs