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