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MODULE ext_stuff
USE, INTRINSIC :: ISO_Fortran_ENV, ONLY : error_unit
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int, c_int64_t, c_loc
USE LIBLAMMPS
IMPLICIT NONE
INTEGER, PARAMETER :: vec_length = 8
REAL(c_double), SAVE :: direction = 1.0_c_double
REAL(c_double), DIMENSION(:,:), POINTER, SAVE :: f3 => NULL(), f4 => NULL()
CONTAINS
SUBROUTINE f_lammps_reverse_direction() BIND(C)
direction = -direction
END SUBROUTINE f_lammps_reverse_direction
SUBROUTINE f_callback_ss(instance, timestep, id, x, f)
CLASS(*), INTENT(INOUT) :: instance
INTEGER(c_int) :: timestep
INTEGER(c_int), DIMENSION(:), INTENT(IN) :: id
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
REAL(c_double), DIMENSION(SIZE(id)) :: e
REAL(c_double), DIMENSION(6,SIZE(id)) :: v
WHERE (id == 1)
f(1,:) = 1.0_c_double
f(2,:) = -1.0_c_double
f(3,:) = 1.25_c_double
e = 1.0_c_double
v(1,:) = 1.0_c_double
v(2,:) = 2.0_c_double
v(3,:) = -1.0_c_double
v(4,:) = -2.0_c_double
v(5,:) = 3.0_c_double
v(6,:) = -3.0_c_double
ELSEWHERE
f(1,:) = -1.0_c_double
f(2,:) = +1.0_c_double
f(3,:) = -1.25_c_double
e = 10.0_c_double
v(1,:) = 10.0_c_double
v(2,:) = 20.0_c_double
v(3,:) = -10.0_c_double
v(4,:) = -20.0_c_double
v(5,:) = 30.0_c_double
v(6,:) = -30.0_c_double
END WHERE
SELECT TYPE (instance)
CLASS IS (lammps)
CALL instance%fix_external_set_energy_peratom('ext1', e)
CALL instance%fix_external_set_virial_peratom('ext1', v)
CLASS DEFAULT
WRITE(error_unit,*) 'UMM...this should never happen.'
STOP 1
END SELECT
END SUBROUTINE f_callback_ss
SUBROUTINE f_callback_sb(instance, timestep, id, x, f)
CLASS(*), INTENT(INOUT) :: instance
INTEGER(c_int64_t) :: timestep
INTEGER(c_int), DIMENSION(:), INTENT(IN) :: id
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
REAL(c_double), DIMENSION(SIZE(id)) :: e
REAL(c_double), DIMENSION(6,SIZE(id)) :: v
WHERE (id == 1_c_int)
f(1,:) = 1.0_c_double
f(2,:) = -1.0_c_double
f(3,:) = 1.25_c_double
e = 1.0_c_double
v(1,:) = 1.0_c_double
v(2,:) = 2.0_c_double
v(3,:) = -1.0_c_double
v(4,:) = -2.0_c_double
v(5,:) = 3.0_c_double
v(6,:) = -3.0_c_double
ELSEWHERE
f(1,:) = -1.0_c_double
f(2,:) = +1.0_c_double
f(3,:) = -1.25_c_double
e = 10.0_c_double
v(1,:) = 10.0_c_double
v(2,:) = 20.0_c_double
v(3,:) = -10.0_c_double
v(4,:) = -20.0_c_double
v(5,:) = 30.0_c_double
v(6,:) = -30.0_c_double
END WHERE
SELECT TYPE (instance)
CLASS IS (lammps)
CALL instance%fix_external_set_energy_peratom('ext1', e)
CALL instance%fix_external_set_virial_peratom('ext1', v)
CLASS DEFAULT
WRITE(error_unit,*) 'UMM...this should never happen.'
STOP 1
END SELECT
END SUBROUTINE f_callback_sb
SUBROUTINE f_callback_bb(instance, timestep, id, x, f)
CLASS(*), INTENT(INOUT) :: instance
INTEGER(c_int64_t) :: timestep
INTEGER(c_int64_t), DIMENSION(:), INTENT(IN) :: id
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
REAL(c_double), DIMENSION(SIZE(id)) :: e
REAL(c_double), DIMENSION(6,SIZE(id)) :: v
WHERE (id == 1_c_int64_t)
f(1,:) = 1.0_c_double
f(2,:) = -1.0_c_double
f(3,:) = 1.25_c_double
e = 1.0_c_double
v(1,:) = 1.0_c_double
v(2,:) = 2.0_c_double
v(3,:) = -1.0_c_double
v(4,:) = -2.0_c_double
v(5,:) = 3.0_c_double
v(6,:) = -3.0_c_double
ELSEWHERE
f(1,:) = -1.0_c_double
f(2,:) = +1.0_c_double
f(3,:) = -1.25_c_double
e = 10.0_c_double
v(1,:) = 10.0_c_double
v(2,:) = 20.0_c_double
v(3,:) = -10.0_c_double
v(4,:) = -20.0_c_double
v(5,:) = 30.0_c_double
v(6,:) = -30.0_c_double
END WHERE
SELECT TYPE (instance)
CLASS IS (lammps)
CALL instance%fix_external_set_energy_peratom('ext1', e)
CALL instance%fix_external_set_virial_peratom('ext1', v)
CLASS DEFAULT
WRITE(error_unit,*) 'UMM...this should never happen.'
STOP 1
END SELECT
END SUBROUTINE f_callback_bb
SUBROUTINE f_callback2_ss(entity, timestep, id, x, f)
CLASS(*), INTENT(INOUT), target :: entity
INTEGER(c_int) :: timestep
INTEGER(c_int), DIMENSION(:), INTENT(IN) :: id
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
SELECT TYPE (entity)
TYPE IS (REAL(c_double))
WHERE (id == 1_c_int)
f(1,:) = SIGN(1.0_c_double, entity) * 2.0_c_double
f(2,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double)
f(3,:) = SIGN(1.0_c_double, entity) * 2.5_c_double
ELSEWHERE
f(1,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double)
f(2,:) = SIGN(1.0_c_double, entity) * 2.0_c_double
f(3,:) = SIGN(1.0_c_double, entity) * (-2.5_c_double)
END WHERE
CLASS DEFAULT
WRITE(error_unit,'(A)') 'ERROR: Failed to resolve "entity" in&
& f_callback2_ss'
STOP 1
END SELECT
END SUBROUTINE f_callback2_ss
SUBROUTINE f_callback2_sb(entity, timestep, id, x, f)
CLASS(*), INTENT(INOUT), target :: entity
INTEGER(c_int64_t) :: timestep
INTEGER(c_int), DIMENSION(:), INTENT(IN) :: id
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
SELECT TYPE (entity)
TYPE IS (REAL(c_double))
WHERE (id == 1_c_int)
f(1,:) = SIGN(1.0_c_double, entity) * 2.0_c_double
f(2,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double)
f(3,:) = SIGN(1.0_c_double, entity) * 2.5_c_double
ELSEWHERE
f(1,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double)
f(2,:) = SIGN(1.0_c_double, entity) * 2.0_c_double
f(3,:) = SIGN(1.0_c_double, entity) * (-2.5_c_double)
END WHERE
CLASS DEFAULT
WRITE(error_unit,'(A)') 'ERROR: Failed to resolve "entity" in&
& f_callback2_sb'
STOP 1
END SELECT
END SUBROUTINE f_callback2_sb
SUBROUTINE f_callback2_bb(entity, timestep, id, x, f)
CLASS(*), INTENT(INOUT), target :: entity
INTEGER(c_int64_t) :: timestep
INTEGER(c_int64_t), DIMENSION(:), INTENT(IN) :: id
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
SELECT TYPE (entity)
TYPE IS (REAL(c_double))
WHERE (id == 1_c_int64_t)
f(1,:) = SIGN(1.0_c_double, entity) * 2.0_c_double
f(2,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double)
f(3,:) = SIGN(1.0_c_double, entity) * 2.5_c_double
ELSEWHERE
f(1,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double)
f(2,:) = SIGN(1.0_c_double, entity) * 2.0_c_double
f(3,:) = SIGN(1.0_c_double, entity) * (-2.5_c_double)
END WHERE
CLASS DEFAULT
WRITE(error_unit,'(A)') 'ERROR: Failed to resolve "entity" in&
& f_callback2_sb'
STOP 1
END SELECT
END SUBROUTINE f_callback2_bb
END MODULE ext_stuff
FUNCTION f_lammps_with_args() BIND(C)
USE, INTRINSIC :: 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, INTRINSIC :: 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_fix_external_callback() BIND(C)
USE LIBLAMMPS
USE keepstuff, ONLY : lmp, demo_input, cont_input, pair_input
USE ext_stuff, ONLY : vec_length
IMPLICIT NONE
CALL lmp%commands_list(demo_input)
CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(pair_input)
CALL lmp%command('neigh_modify exclude group all all')
CALL lmp%command('fix ext1 all external pf/callback 1 1')
CALL lmp%command('fix ext2 all external pf/callback 1 1')
CALL lmp%fix_external_set_vector_length('ext2', vec_length)
END SUBROUTINE f_lammps_setup_fix_external_callback
SUBROUTINE f_lammps_setup_fix_external_array() BIND(C)
USE LIBLAMMPS
USE keepstuff, ONLY : lmp, demo_input, cont_input, pair_input
USE ext_stuff, ONLY : f3, f4
IMPLICIT NONE
CALL lmp%commands_list(demo_input)
CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(pair_input)
CALL lmp%command('neigh_modify exclude group all all')
CALL lmp%command('fix ext3 all external pf/array 1')
CALL lmp%command('fix ext4 all external pf/array 1')
CALL lmp%command('thermo_style custom step pxx pe etotal')
CALL lmp%command('thermo_modify norm no')
CALL lmp%command('thermo 100')
f3 = lmp%fix_external_get_force('ext3')
f4 = lmp%fix_external_get_force('ext4')
END SUBROUTINE f_lammps_setup_fix_external_array
SUBROUTINE f_lammps_set_fix_external_callbacks() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE ext_stuff
IMPLICIT NONE
INTEGER :: size_bigint, size_tagint, nlocal
nlocal = lmp%extract_setting('nlocal')
size_bigint = lmp%extract_setting('bigint')
size_tagint = lmp%extract_setting('tagint')
IF (size_bigint == 4_c_int .AND. size_tagint == 4_c_int) THEN
CALL lmp%set_fix_external_callback('ext1', f_callback_ss, lmp)
CALL lmp%set_fix_external_callback('ext2', f_callback2_ss, direction)
ELSE IF (size_bigint == 8_c_int .AND. size_tagint == 8_c_int) THEN
CALL lmp%set_fix_external_callback('ext1', f_callback_bb, lmp)
CALL lmp%set_fix_external_callback('ext2', f_callback2_bb, direction)
ELSE
CALL lmp%set_fix_external_callback('ext1', f_callback_sb, lmp)
CALL lmp%set_fix_external_callback('ext2', f_callback2_sb, direction)
END IF
END SUBROUTINE f_lammps_set_fix_external_callbacks
SUBROUTINE f_lammps_get_force (i, ptr) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double, c_ptr, C_F_POINTER
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
TYPE(c_ptr), INTENT(IN), VALUE :: ptr
REAL(c_double), DIMENSION(:,:), POINTER :: force => NULL()
REAL(c_double), DIMENSION(:), POINTER :: f => NULL()
CALL C_F_POINTER(ptr, f, [3])
force = lmp%extract_atom('f')
f = force(:,i)
END SUBROUTINE f_lammps_get_force
SUBROUTINE f_lammps_find_forces() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int, c_int64_t
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE ext_stuff, ONLY : f3, f4
IMPLICIT NONE
INTEGER(c_int) :: size_tagint
INTEGER(c_int), DIMENSION(:), POINTER :: id
INTEGER(c_int64_t), DIMENSION(:), POINTER :: tag
f3(:,:) = 0.0_c_double
f4(:,:) = 0.0_c_double
size_tagint = lmp%extract_setting('tagint')
IF (size_tagint == 4_c_int) THEN
id = lmp%extract_atom('id')
WHERE (id == 1_c_int)
f3(1,:) = 4.0_c_double
f3(2,:) = -4.0_c_double
f3(3,:) = 6.0_c_double
f4(1,:) = 10.0_c_double
f4(2,:) = -10.0_c_double
f4(3,:) = 12.0_c_double
ELSEWHERE
f3(1,:) = 5.0_c_double
f3(2,:) = -5.0_c_double
f3(3,:) = 7.0_c_double
f4(1,:) = 11.0_c_double
f4(2,:) = -11.0_c_double
f4(3,:) = 13.0_c_double
END WHERE
ELSE
tag = lmp%extract_atom('id')
WHERE (tag == 1_c_int64_t)
f3(1,:) = 4.0_c_double
f3(2,:) = -4.0_c_double
f3(3,:) = 6.0_c_double
f4(1,:) = 10.0_c_double
f4(2,:) = -10.0_c_double
f4(3,:) = 12.0_c_double
ELSEWHERE
f3(1,:) = 5.0_c_double
f3(2,:) = -5.0_c_double
f3(3,:) = 7.0_c_double
f4(1,:) = 11.0_c_double
f4(2,:) = -11.0_c_double
f4(3,:) = 13.0_c_double
END WHERE
END IF
END SUBROUTINE f_lammps_find_forces
SUBROUTINE f_lammps_add_energy() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
CALL lmp%fix_external_set_energy_global('ext3', -20.2_c_double);
END SUBROUTINE f_lammps_add_energy
SUBROUTINE f_lammps_set_virial() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
CALL lmp%fix_external_set_virial_global('ext4', [1.0_c_double, &
2.0_c_double, 2.5_c_double, -1.0_c_double, -2.25_c_double, -3.02_c_double])
END SUBROUTINE f_lammps_set_virial
FUNCTION f_lammps_find_peratom_energy(i) RESULT(energy) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: energy
REAL(c_double), DIMENSION(:), POINTER :: e
e = lmp%extract_compute('peratom', lmp%style%atom, lmp%type%vector)
energy = e(i)
END FUNCTION f_lammps_Find_peratom_energy
SUBROUTINE f_lammps_find_peratom_virial(v, i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL(c_double), DIMENSION(6) :: v
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double), DIMENSION(:,:), POINTER :: virial
virial = lmp%extract_compute('vperatom', lmp%style%atom, lmp%type%array)
v = virial(:,i)
END SUBROUTINE f_lammps_find_peratom_virial
SUBROUTINE f_lammps_fixexternal_set_vector() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE ext_stuff, ONLY : vec_length
IMPLICIT NONE
REAL(c_double), DIMENSION(vec_length) :: v
INTEGER :: i
DO i = 1, vec_length
v(i) = REAL(i, c_double)
CALL lmp%fix_external_set_vector('ext2', i, v(i))
END DO
END SUBROUTINE f_lammps_fixexternal_set_vector
|
