lammps/unittest/fortran/test_fortran_get_thermo.f90

MODULE keepthermo
  USE liblammps
  IMPLICIT NONE
  TYPE(LAMMPS) :: lmp
  CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: demo_input = &
      [ CHARACTER(len=40) ::                                &
      'region       box block 0 $x 0 3 0 4',                &
      'create_box 1 box',                                   &
      'create_atoms 1 single 1.0 1.0 ${zpos}' ]
  CHARACTER(LEN=40), DIMENSION(2), PARAMETER :: cont_input = &
      [ CHARACTER(len=40) ::                                &
      'create_atoms 1 single &',                            &
      ' 0.2 0.1 0.1' ]
  CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: pair_input = &
      [ CHARACTER(LEN=40) ::                                &
      'pair_style lj/cut 2.5',                              &
      'pair_coeff 1 1 1.0 1.0',                             &
      'mass 1 1.0' ]
END MODULE keepthermo

FUNCTION f_lammps_with_args() BIND(C)
  USE ISO_C_BINDING, ONLY: c_ptr
  USE liblammps
  USE keepthermo, 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 keepthermo, ONLY: lmp
  IMPLICIT NONE

  CALL lmp%close()
  lmp%handle = c_null_ptr
END SUBROUTINE f_lammps_close

SUBROUTINE f_lammps_get_thermo_setup () BIND(C)
   USE liblammps
   USE keepthermo, ONLY : lmp, demo_input, cont_input, pair_input
   IMPLICIT NONE

   CALL lmp%commands_list(demo_input)
   CALL lmp%commands_list(cont_input)
   CALL lmp%commands_list(pair_input)
END SUBROUTINE f_lammps_get_thermo_setup

FUNCTION f_lammps_get_thermo_natoms () BIND(C)
   USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
   USE liblammps
   USE keepthermo, ONLY : lmp
   IMPLICIT NONE
   REAL (c_double) :: f_lammps_get_thermo_natoms

   f_lammps_get_thermo_natoms = lmp%get_thermo('atoms')
END FUNCTION f_lammps_get_thermo_natoms

FUNCTION f_lammps_get_thermo_dt () BIND (C)
   USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
   USE liblammps
   USE keepthermo, ONLY : lmp
   IMPLICIT NONE
   REAL (c_double) :: f_lammps_get_thermo_dt

   f_lammps_get_thermo_dt = lmp%get_thermo('dt')
END FUNCTION f_lammps_get_thermo_dt

FUNCTION f_lammps_get_thermo_vol () BIND (C)
   USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
   USE liblammps
   USE keepthermo, ONLY : lmp
   IMPLICIT NONE
   REAL (c_double) :: f_lammps_get_thermo_vol

   f_lammps_get_thermo_vol = lmp%get_thermo('vol')
END FUNCTION f_lammps_get_thermo_vol

FUNCTION f_lammps_get_thermo_lx () BIND (C)
   USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
   USE liblammps
   USE keepthermo, ONLY : lmp
   IMPLICIT NONE
   REAL (c_double) :: f_lammps_get_thermo_lx

   f_lammps_get_thermo_lx = lmp%get_thermo('lx')
END FUNCTION f_lammps_get_thermo_lx

FUNCTION f_lammps_get_thermo_ly () BIND (C)
   USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
   USE liblammps
   USE keepthermo, ONLY : lmp
   IMPLICIT NONE
   REAL (c_double) :: f_lammps_get_thermo_ly

   f_lammps_get_thermo_ly = lmp%get_thermo('ly')
END FUNCTION f_lammps_get_thermo_ly

FUNCTION f_lammps_get_thermo_lz () BIND (C)
   USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
   USE liblammps
   USE keepthermo, ONLY : lmp
   IMPLICIT NONE
   REAL (c_double) :: f_lammps_get_thermo_lz

   f_lammps_get_thermo_lz = lmp%get_thermo('lz')
END FUNCTION f_lammps_get_thermo_lz

FUNCTION f_lammps_get_thermo_xlo () BIND (C)
   USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
   USE liblammps
   USE keepthermo, ONLY : lmp
   IMPLICIT NONE
   REAL (c_double) :: f_lammps_get_thermo_xlo

   f_lammps_get_thermo_xlo = lmp%get_thermo('xlo')
END FUNCTION f_lammps_get_thermo_xlo

FUNCTION f_lammps_get_thermo_xhi () BIND (C)
   USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
   USE liblammps
   USE keepthermo, ONLY : lmp
   IMPLICIT NONE
   REAL (c_double) :: f_lammps_get_thermo_xhi

   f_lammps_get_thermo_xhi = lmp%get_thermo('xhi')
END FUNCTION f_lammps_get_thermo_xhi

FUNCTION f_lammps_get_thermo_ylo () BIND (C)
   USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
   USE liblammps
   USE keepthermo, ONLY : lmp
   IMPLICIT NONE
   REAL (c_double) :: f_lammps_get_thermo_ylo

   f_lammps_get_thermo_ylo = lmp%get_thermo('ylo')
END FUNCTION f_lammps_get_thermo_ylo

FUNCTION f_lammps_get_thermo_yhi () BIND (C)
   USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
   USE liblammps
   USE keepthermo, ONLY : lmp
   IMPLICIT NONE
   REAL (c_double) :: f_lammps_get_thermo_yhi

   f_lammps_get_thermo_yhi = lmp%get_thermo('yhi')
END FUNCTION f_lammps_get_thermo_yhi

FUNCTION f_lammps_get_thermo_zlo () BIND (C)
   USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
   USE liblammps
   USE keepthermo, ONLY : lmp
   IMPLICIT NONE
   REAL (c_double) :: f_lammps_get_thermo_zlo

   f_lammps_get_thermo_zlo = lmp%get_thermo('zlo')
END FUNCTION f_lammps_get_thermo_zlo

FUNCTION f_lammps_get_thermo_zhi () BIND (C)
   USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
   USE liblammps
   USE keepthermo, ONLY : lmp
   IMPLICIT NONE
   REAL (c_double) :: f_lammps_get_thermo_zhi

   f_lammps_get_thermo_zhi = lmp%get_thermo('zhi')
END FUNCTION f_lammps_get_thermo_zhi