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move reusable fortran modules to keep data to a separate file

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This commit is contained in:
Axel Kohlmeyer
2022-09-27 14:01:01 -04:00
parent 256f385be4
commit 7fe9d087db
9 changed files with 71 additions and 124 deletions
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50
unittest/fortran/test_fortran_get_thermo.f90
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@ -1,27 +1,7 @@
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
USE keepglobal, ONLY: lmp
IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_with_args
@ -36,7 +16,7 @@ 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
USE keepglobal, ONLY: lmp
IMPLICIT NONE
CALL lmp%close()
@ -45,7 +25,7 @@ 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
USE keepglobal, ONLY : lmp, demo_input, cont_input, pair_input
IMPLICIT NONE
CALL lmp%commands_list(demo_input)
@ -56,7 +36,7 @@ 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
USE keepglobal, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_natoms
@ -66,7 +46,7 @@ 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
USE keepglobal, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_dt
@ -76,7 +56,7 @@ 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
USE keepglobal, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_vol
@ -86,7 +66,7 @@ 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
USE keepglobal, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_lx
@ -96,7 +76,7 @@ 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
USE keepglobal, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_ly
@ -106,7 +86,7 @@ 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
USE keepglobal, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_lz
@ -116,7 +96,7 @@ 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
USE keepglobal, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_xlo
@ -126,7 +106,7 @@ 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
USE keepglobal, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_xhi
@ -136,7 +116,7 @@ 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
USE keepglobal, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_ylo
@ -146,7 +126,7 @@ 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
USE keepglobal, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_yhi
@ -156,7 +136,7 @@ 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
USE keepglobal, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_zlo
@ -166,7 +146,7 @@ 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
USE keepglobal, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_zhi