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unit test for gather and scatter; char* to const char* in library.*

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This commit is contained in:
Karl Hammond
2022-12-03 20:38:42 -06:00
parent 2f321576c5
commit c0345845e8
4 changed files with 231 additions and 29 deletions
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92
unittest/fortran/test_fortran_gather_scatter.f90
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@ -24,13 +24,16 @@ END SUBROUTINE f_lammps_close
SUBROUTINE f_lammps_setup_gather_scatter() BIND(C)
USE LIBLAMMPS
USE keepstuff, ONLY : lmp, big_input, cont_input, more_input
USE keepstuff, ONLY : lmp, big_input, cont_input, more_input, pair_input
IMPLICIT NONE
CALL lmp%command('atom_modify map array')
CALL lmp%commands_list(big_input)
CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(more_input)
CALL lmp%commands_list(pair_input)
CALL lmp%command('mass 1 1.0')
CALL lmp%command("compute pe all pe/atom")
END SUBROUTINE f_lammps_setup_gather_scatter
FUNCTION f_lammps_gather_atoms_mask(i) BIND(C)
@ -262,3 +265,90 @@ FUNCTION f_lammps_test_gather_bonds_big() BIND(C) RESULT(success)
success = 0_c_int
END IF
END FUNCTION f_lammps_test_gather_bonds_big
FUNCTION f_lammps_gather_pe_atom(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: f_lammps_gather_pe_atom
REAL(c_double), DIMENSION(:), ALLOCATABLE :: pe_atom
CALL lmp%gather('c_pe', 1_c_int, pe_atom)
f_lammps_gather_pe_atom = pe_atom(i)
END FUNCTION f_lammps_gather_pe_atom
FUNCTION f_lammps_gather_pe_atom_concat(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: f_lammps_gather_pe_atom_concat
REAL(c_double), DIMENSION(:), ALLOCATABLE :: pe_atom
INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: tag
INTEGER :: j
CALL lmp%gather_concat('id', 1_c_int, tag)
CALL lmp%gather_concat('c_pe', 1_c_int, pe_atom)
DO j = 1, SIZE(tag)
IF (tag(j) == i) THEN
f_lammps_gather_pe_atom_concat = pe_atom(j)
EXIT
END IF
END DO
f_lammps_gather_pe_atom_concat = pe_atom(i)
END FUNCTION f_lammps_gather_pe_atom_concat
SUBROUTINE f_lammps_gather_pe_atom_subset(ids, pe) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN) :: ids(2)
REAL(c_double), INTENT(OUT) :: pe(2)
REAL(c_double), DIMENSION(:), ALLOCATABLE :: pe_atom
INTEGER(c_int) :: natoms
natoms = NINT(lmp%get_natoms(), c_int)
CALL lmp%gather_subset('c_pe', 1, ids, pe_atom)
pe(1:natoms) = pe_atom
END SUBROUTINE f_lammps_gather_pe_atom_subset
SUBROUTINE f_lammps_scatter_compute() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL(c_double), DIMENSION(:), ALLOCATABLE :: pe_atom
REAL(c_double) :: swap
CALL lmp%gather('c_pe', 1_c_int, pe_atom)
! swap the computed energy of atoms 1 and 3
swap = pe_atom(1)
pe_atom(1) = pe_atom(3)
pe_atom(3) = swap
CALL lmp%scatter('c_pe', pe_atom) ! push the swap back to LAMMPS
END SUBROUTINE f_lammps_scatter_compute
SUBROUTINE f_lammps_scatter_subset_compute() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), PARAMETER :: ids(2) = [3,1]
REAL(c_double), DIMENSION(:), ALLOCATABLE :: pe_atom
REAL(c_double) :: swap
CALL lmp%gather_subset('c_pe', 1_c_int, ids, pe_atom)
! swap the computed energy of atoms 1 and 3
swap = pe_atom(1)
pe_atom(1) = pe_atom(2)
pe_atom(2) = swap
CALL lmp%scatter_subset('c_pe', ids, pe_atom) ! push the swap back to LAMMPS
END SUBROUTINE f_lammps_scatter_subset_compute