128 lines
3.6 KiB
Fortran
128 lines
3.6 KiB
Fortran
FUNCTION f_lammps_with_args() BIND(C, name="f_lammps_with_args")
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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, name="f_lammps_close")
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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_box_setup () BIND(C)
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USE liblammps
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USE keepstuff, ONLY : lmp, demo_input
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IMPLICIT NONE
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CALL lmp%commands_list(demo_input)
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END SUBROUTINE f_lammps_box_setup
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SUBROUTINE f_lammps_delete_everything() BIND(C)
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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%command("delete_atoms group all");
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END SUBROUTINE f_lammps_delete_everything
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FUNCTION f_lammps_extract_box_xlo () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
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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_box_xlo
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REAL (c_double) :: boxdim(3)
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CALL lmp%extract_box(boxlo=boxdim)
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f_lammps_extract_box_xlo = boxdim(1)
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END FUNCTION f_lammps_extract_box_xlo
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FUNCTION f_lammps_extract_box_xhi () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
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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_box_xhi
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REAL (c_double) :: boxdim(3)
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CALL lmp%extract_box(boxhi=boxdim)
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f_lammps_extract_box_xhi = boxdim(1)
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END FUNCTION f_lammps_extract_box_xhi
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FUNCTION f_lammps_extract_box_ylo () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
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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_box_ylo
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REAL (c_double) :: boxdim(3)
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CALL lmp%extract_box(boxlo=boxdim)
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f_lammps_extract_box_ylo = boxdim(2)
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END FUNCTION f_lammps_extract_box_ylo
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FUNCTION f_lammps_extract_box_yhi () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
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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_box_yhi
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REAL (c_double) :: boxdim(3)
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CALL lmp%extract_box(boxhi=boxdim)
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f_lammps_extract_box_yhi = boxdim(2)
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END FUNCTION f_lammps_extract_box_yhi
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FUNCTION f_lammps_extract_box_zlo () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
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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_box_zlo
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REAL (c_double) :: boxdim(3)
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CALL lmp%extract_box(boxlo=boxdim)
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f_lammps_extract_box_zlo = boxdim(2)
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END FUNCTION f_lammps_extract_box_zlo
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FUNCTION f_lammps_extract_box_zhi () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
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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_box_zhi
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REAL (c_double) :: boxdim(3)
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CALL lmp%extract_box(boxhi=boxdim)
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f_lammps_extract_box_zhi = boxdim(2)
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END FUNCTION f_lammps_extract_box_zhi
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SUBROUTINE f_lammps_reset_box_2x () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
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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) :: newlo(3), newhi(3), xy, yz, xz
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xy = 0.0_c_double
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yz = 0.0_c_double
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xz = 0.0_c_double
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newlo = [-1.0_c_double, -1.0_c_double, -1.0_c_double]
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newhi = [3.0_c_double, 3.0_c_double, 3.0_c_double]
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CALL lmp%reset_box(newlo, newhi, xy, yz, xz)
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END SUBROUTINE f_lammps_reset_box_2x
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