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Karl Hammond
2022-10-25 08:30:21 -05:00
parent ffa0460ca0
commit dfaff2dc9a
1 changed files with 16 additions and 16 deletions
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doc/src/Fortran.rst
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@ -390,7 +390,7 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS.
``MPI_comm`` derived type to access the integer value of the
communicator, such as in
.. code-block:: Fortran
.. code-block:: fortran
PROGRAM testmpi
USE LIBLAMMPS
@ -561,7 +561,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
represents a properly-initialized LAMMPS instance, the following code will
extract the periodic box settings into the variable "periodic":
.. code-block:: Fortran
.. code-block:: fortran
! code to start up
logical :: periodic(3)
@ -714,7 +714,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
but you can automatically reallocate it to the correct length after the
function returns, viz.,
.. code-block :: Fortran
.. code-block :: fortran
PROGRAM test
USE LIBLAMMPS
@ -788,7 +788,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
**transposed** from equivalent arrays in C, and they will be indexed
from 1 instead of 0. For example, in C,
.. code-block:: C
.. code-block:: c
void *lmp;
double **x;
@ -799,7 +799,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
will print the *y*-coordinate of the sixth atom on this processor.
Conversely,
.. code-block:: Fortran
.. code-block:: fortran
TYPE(lammps) :: lmp
REAL(c_double), DIMENSION(:,:), POINTER :: x => NULL()
@ -849,7 +849,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
typical notation in C and C++, but not Fortran), you can create another
pointer and associate it thus:
.. code-block:: Fortran
.. code-block:: fortran
REAL(c_double), DIMENSION(:,:), POINTER :: x, x0
x = lmp%extract_atom("x")
@ -881,7 +881,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
For example,
.. code-block:: Fortran
.. code-block:: fortran
TYPE(lammps) :: lmp
REAL(c_double), DIMENSION(:), POINTER :: COM
@ -1069,7 +1069,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
For example,
.. code-block:: Fortran
.. code-block:: fortran
TYPE(lammps) :: lmp
REAL(c_double) :: dr, dx, dy, dz
@ -1091,7 +1091,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
appropriate size to match the internal data, and will be
type/kind/rank-checked at the time of the assignment. For example,
.. code-block:: Fortran
.. code-block:: fortran
TYPE(lammps) :: lmp
REAL(c_double), DIMENSION(:), POINTER :: r
@ -1104,7 +1104,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
array computed by :doc:`fix store/state <fix_store_state>` when three
inputs are specified. Similarly,
.. code-block:: Fortran
.. code-block:: fortran
TYPE(lammps) :: lmp
REAL(c_double), DIMENSION(:), POINTER :: x
@ -1192,7 +1192,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
For example,
.. code-block:: Fortran
.. code-block:: fortran
TYPE(lammps) :: lmp
REAL(c_double) :: area
@ -1265,7 +1265,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
If you want data from this function to be accessible as a two-dimensional
array, you can declare a rank-2 pointer and reassign it, like so:
.. code-block:: Fortran
.. code-block:: fortran
USE, INTRINSIC :: ISO_C_BINDING
USE LIBLAMMPS
@ -1426,7 +1426,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
An example of how to use this routine is below:
.. code-block:: Fortran
.. code-block:: fortran
PROGRAM bonds
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
@ -1491,7 +1491,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
*id* to be present as well. To have LAMMPS generate the ids for you,
use a call something like
.. code-block:: Fortran
.. code-block:: fortran
lmp%create_atoms(type=new_types, x=new_xs)
@ -1965,13 +1965,13 @@ Procedures Bound to the :f:type:`lammps` Derived Type
variable; it cannot be used as the argument to another function or as part
of an array constructor. For example,
.. code-block:: Fortran
.. code-block:: fortran
my_images = [lmp%encode_image_flags(0,0,0), lmp%encode_image_flags(1,0,0)]
will *not* work; instead, do something like
.. code-block:: Fortran
.. code-block:: fortran
my_images(1) = lmp%encode_image_flags(0,0,0)
my_images(2) = lmp%encode_image_flags(1,0,0)