134 lines
5.1 KiB
Fortran
134 lines
5.1 KiB
Fortran
FUNCTION f_lammps_with_args() BIND(C)
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USE ISO_C_BINDING, ONLY: c_ptr
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USE liblammps
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USE keepstuff, ONLY: lmp
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IMPLICIT NONE
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TYPE(c_ptr) :: f_lammps_with_args
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CHARACTER(len=12), DIMENSION(12), PARAMETER :: args = &
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[ CHARACTER(len=12) :: 'liblammps', '-log', 'none', &
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'-echo','screen','-nocite','-var','zpos','1.5','-var','x','2']
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lmp = lammps(args)
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f_lammps_with_args = lmp%handle
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END FUNCTION f_lammps_with_args
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SUBROUTINE f_lammps_close() BIND(C)
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USE ISO_C_BINDING, ONLY: c_null_ptr
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USE liblammps
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USE keepstuff, ONLY: lmp
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IMPLICIT NONE
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CALL lmp%close()
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lmp%handle = c_null_ptr
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END SUBROUTINE f_lammps_close
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SUBROUTINE f_lammps_setup_extract_compute () BIND(C)
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp, big_input, cont_input, more_input, pair_input
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IMPLICIT NONE
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CALL lmp%commands_list(big_input)
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CALL lmp%commands_list(cont_input)
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CALL lmp%commands_list(more_input)
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CALL lmp%commands_list(pair_input)
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CALL lmp%command("compute peratompe all pe/atom") ! per-atom vector
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call lmp%command("compute stress all stress/atom thermo_temp") ! per-atom array
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CALL lmp%command("compute totalpe all reduce sum c_peratompe") ! global scalar
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CALL lmp%command("compute COM all com") ! global vector
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CALL lmp%command("compute RDF all rdf 100") ! global array
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CALL lmp%command("compute pairdist all pair/local dist") ! local vector
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CALL lmp%command("compute pairlocal all pair/local dist dx dy dz") ! local array
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CALL lmp%command("thermo_style custom step pe c_totalpe c_COM[1]")
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CALL lmp%command("run 0") ! must be here, otherwise will SEGFAULT
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END SUBROUTINE f_lammps_setup_extract_compute
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FUNCTION f_lammps_extract_compute_peratom_vector (i) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(C_int), INTENT(IN), VALUE :: i
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REAL(C_double) :: f_lammps_extract_compute_peratom_vector
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REAL(C_double), DIMENSION(:), POINTER :: vector => NULL()
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vector = lmp%extract_compute('peratompe', lmp%style%atom, lmp%type%vector)
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f_lammps_extract_compute_peratom_vector = vector(i)
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END FUNCTION f_lammps_extract_compute_peratom_vector
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FUNCTION f_lammps_extract_compute_peratom_array (i,j) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(C_int), INTENT(IN), VALUE :: i, j
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REAL(C_double) :: f_lammps_extract_compute_peratom_array
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REAL(C_double), DIMENSION(:,:), POINTER :: array => NULL()
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array = lmp%extract_compute('stress', lmp%style%atom, lmp%type%array)
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f_lammps_extract_compute_peratom_array = array(i,j)
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END FUNCTION f_lammps_extract_compute_peratom_array
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FUNCTION f_lammps_extract_compute_global_scalar () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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REAL(C_double) :: f_lammps_extract_compute_global_scalar
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REAL(C_double), POINTER :: scalar
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scalar = lmp%extract_compute('totalpe', lmp%style%global, lmp%type%scalar)
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f_lammps_extract_compute_global_scalar = scalar
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END FUNCTION f_lammps_extract_compute_global_scalar
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FUNCTION f_lammps_extract_compute_global_vector (i) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: i
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REAL(C_double) :: f_lammps_extract_compute_global_vector
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REAL(C_double), DIMENSION(:), POINTER :: vector
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vector = lmp%extract_compute('COM', lmp%style%global, lmp%type%vector)
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f_lammps_extract_compute_global_vector = vector(i)
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END FUNCTION f_lammps_extract_compute_global_vector
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FUNCTION f_lammps_extract_compute_global_array (i,j) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: i, j
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REAL(C_double) :: f_lammps_extract_compute_global_array
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REAL(C_double), DIMENSION(:,:), POINTER :: array
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array = lmp%extract_compute('RDF', lmp%style%global, lmp%type%array)
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f_lammps_extract_compute_global_array = array(i,j)
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END FUNCTION f_lammps_extract_compute_global_array
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FUNCTION f_lammps_extract_compute_local_vector (i) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: i
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REAL(C_double) :: f_lammps_extract_compute_local_vector
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REAL(C_double), DIMENSION(:), POINTER :: vector
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vector = lmp%extract_compute('pairdist', lmp%style%local, lmp%type%vector)
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f_lammps_extract_compute_local_vector = vector(i)
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END FUNCTION f_lammps_extract_compute_local_vector
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FUNCTION f_lammps_extract_compute_local_array (i, j) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: i, j
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REAL(C_double) :: f_lammps_extract_compute_local_array
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REAL(C_double), DIMENSION(:,:), POINTER :: array
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array = lmp%extract_compute('pairlocal', lmp%style%local, lmp%type%array)
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f_lammps_extract_compute_local_array = array(i,j)
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END FUNCTION f_lammps_extract_compute_local_array
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