Fixed bug and wrote unit tests for fix_external_array functions
This commit is contained in:
Karl Hammond
@ -5,6 +5,7 @@ MODULE ext_stuff
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IMPLICIT NONE
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REAL(c_double), SAVE :: direction = 1.0_c_double
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REAL(c_double), DIMENSION(:,:), POINTER, SAVE :: f3 => NULL(), f4 => NULL()
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CONTAINS
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@ -18,16 +19,26 @@ CONTAINS
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INTEGER(c_int), DIMENSION(:), INTENT(IN) :: id
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REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
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REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
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REAL(c_double), DIMENSION(SIZE(id)) :: e
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WHERE (id == 1)
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f(1,:) = 1.0_c_double
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f(2,:) = -1.0_c_double
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f(3,:) = 1.25_c_double
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e = 1.0_c_double
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ELSEWHERE
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f(1,:) = -1.0_c_double
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f(2,:) = +1.0_c_double
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f(3,:) = -1.25_c_double
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e = 10.0_c_double
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END WHERE
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SELECT TYPE (instance)
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CLASS IS (lammps)
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CALL instance%fix_external_set_energy_peratom('ext1', e)
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CLASS DEFAULT
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WRITE(0,*) 'UMM...this should never happen.'
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STOP 1
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END SELECT
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END SUBROUTINE f_callback_ss
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SUBROUTINE f_callback_sb(instance, timestep, id, x, f)
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@ -36,16 +47,26 @@ CONTAINS
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INTEGER(c_int), DIMENSION(:), INTENT(IN) :: id
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REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
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REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
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REAL(c_double), DIMENSION(SIZE(id)) :: e
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WHERE (id == 1_c_int)
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f(1,:) = 1.0_c_double
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f(2,:) = -1.0_c_double
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f(3,:) = 1.25_c_double
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e = 1.0_c_double
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ELSEWHERE
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f(1,:) = -1.0_c_double
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f(2,:) = +1.0_c_double
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f(3,:) = -1.25_c_double
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e = 10.0_c_double
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END WHERE
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SELECT TYPE (instance)
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CLASS IS (lammps)
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CALL instance%fix_external_set_energy_peratom('ext1', e)
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CLASS DEFAULT
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WRITE(0,*) 'UMM...this should never happen.'
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STOP 1
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END SELECT
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END SUBROUTINE f_callback_sb
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SUBROUTINE f_callback_bb(instance, timestep, id, x, f)
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@ -54,16 +75,26 @@ CONTAINS
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INTEGER(c_int64_t), DIMENSION(:), INTENT(IN) :: id
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REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
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REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
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REAL(c_double), DIMENSION(SIZE(id)) :: e
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WHERE (id == 1_c_int64_t)
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f(1,:) = 1.0_c_double
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f(2,:) = -1.0_c_double
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f(3,:) = 1.25_c_double
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e = 1.0_c_double
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ELSEWHERE
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f(1,:) = -1.0_c_double
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f(2,:) = +1.0_c_double
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f(3,:) = -1.25_c_double
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e = 10.0_c_double
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END WHERE
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SELECT TYPE (instance)
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CLASS IS (lammps)
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CALL instance%fix_external_set_energy_peratom('ext1', e)
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CLASS DEFAULT
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WRITE(0,*) 'UMM...this should never happen.'
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STOP 1
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END SELECT
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END SUBROUTINE f_callback_bb
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SUBROUTINE f_callback2_ss(entity, timestep, id, x, f)
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@ -158,7 +189,7 @@ FUNCTION f_lammps_with_args() BIND(C)
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END FUNCTION f_lammps_with_args
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SUBROUTINE f_lammps_close() BIND(C)
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USE ISO_C_BINDING, ONLY: c_null_ptr
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USE, INTRINSIC :: 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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@ -167,7 +198,7 @@ SUBROUTINE f_lammps_close() BIND(C)
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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_setup_fix_external() BIND(C)
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SUBROUTINE f_lammps_setup_fix_external_callback() BIND(C)
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp, demo_input, cont_input, pair_input
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IMPLICIT NONE
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@ -178,10 +209,29 @@ SUBROUTINE f_lammps_setup_fix_external() BIND(C)
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CALL lmp%command('neigh_modify exclude group all all')
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CALL lmp%command('fix ext1 all external pf/callback 1 1')
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CALL lmp%command('fix ext2 all external pf/callback 1 1')
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END SUBROUTINE f_lammps_setup_fix_external
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END SUBROUTINE f_lammps_setup_fix_external_callback
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SUBROUTINE f_lammps_setup_fix_external_array() BIND(C)
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp, demo_input, cont_input, pair_input
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USE ext_stuff, ONLY : f3, f4
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IMPLICIT NONE
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CALL lmp%commands_list(demo_input)
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CALL lmp%commands_list(cont_input)
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CALL lmp%commands_list(pair_input)
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CALL lmp%command('neigh_modify exclude group all all')
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CALL lmp%command('fix ext3 all external pf/array 1')
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CALL lmp%command('fix ext4 all external pf/array 1')
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CALL lmp%command('thermo_style custom step pxx pe etotal')
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CALL lmp%command('thermo_modify norm no')
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CALL lmp%command('thermo 100')
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f3 = lmp%fix_external_get_force('ext3')
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f4 = lmp%fix_external_get_force('ext4')
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END SUBROUTINE f_lammps_setup_fix_external_array
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SUBROUTINE f_lammps_set_fix_external_callbacks() BIND(C)
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USE ISO_C_BINDING, ONLY : c_int
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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USE ext_stuff
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@ -193,19 +243,19 @@ SUBROUTINE f_lammps_set_fix_external_callbacks() BIND(C)
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size_bigint = lmp%extract_setting('bigint')
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size_tagint = lmp%extract_setting('tagint')
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IF (size_bigint == 4_c_int .AND. size_tagint == 4_c_int) THEN
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CALL lmp%set_fix_external_callback('ext1', f_callback_ss)
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CALL lmp%set_fix_external_callback('ext1', f_callback_ss, lmp)
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CALL lmp%set_fix_external_callback('ext2', f_callback2_ss, direction)
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ELSE IF (size_bigint == 8_c_int .AND. size_tagint == 8_c_int) THEN
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CALL lmp%set_fix_external_callback('ext1', f_callback_bb)
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CALL lmp%set_fix_external_callback('ext1', f_callback_bb, lmp)
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CALL lmp%set_fix_external_callback('ext2', f_callback2_bb, direction)
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ELSE
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CALL lmp%set_fix_external_callback('ext1', f_callback_sb)
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CALL lmp%set_fix_external_callback('ext1', f_callback_sb, lmp)
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CALL lmp%set_fix_external_callback('ext2', f_callback2_sb, direction)
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END IF
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END SUBROUTINE f_lammps_set_fix_external_callbacks
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SUBROUTINE f_lammps_get_force (i, ptr) BIND(C)
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USE ISO_C_BINDING, ONLY : c_int, c_double, c_ptr, C_F_POINTER
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double, c_ptr, C_F_POINTER
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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@ -218,3 +268,69 @@ SUBROUTINE f_lammps_get_force (i, ptr) BIND(C)
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force = lmp%extract_atom('f')
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f = force(:,i)
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END SUBROUTINE f_lammps_get_force
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SUBROUTINE f_lammps_find_forces() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int, c_int64_t
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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USE ext_stuff, ONLY : f3, f4
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IMPLICIT NONE
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INTEGER(c_int) :: size_tagint
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INTEGER(c_int), DIMENSION(:), POINTER :: id
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INTEGER(c_int64_t), DIMENSION(:), POINTER :: tag
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f3(:,:) = 0.0_c_double
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f4(:,:) = 0.0_c_double
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size_tagint = lmp%extract_setting('tagint')
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IF (size_tagint == 4_c_int) THEN
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id = lmp%extract_atom('id')
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WHERE (id == 1_c_int)
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f3(1,:) = 4.0_c_double
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f3(2,:) = -4.0_c_double
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f3(3,:) = 6.0_c_double
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f4(1,:) = 10.0_c_double
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f4(2,:) = -10.0_c_double
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f4(3,:) = 12.0_c_double
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ELSEWHERE
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f3(1,:) = 5.0_c_double
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f3(2,:) = -5.0_c_double
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f3(3,:) = 7.0_c_double
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f4(1,:) = 11.0_c_double
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f4(2,:) = -11.0_c_double
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f4(3,:) = 13.0_c_double
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END WHERE
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ELSE
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tag = lmp%extract_atom('id')
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WHERE (tag == 1_c_int64_t)
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f3(1,:) = 4.0_c_double
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f3(2,:) = -4.0_c_double
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f3(3,:) = 6.0_c_double
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ELSEWHERE
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f3(1,:) = 5.0_c_double
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f3(2,:) = -5.0_c_double
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f3(3,:) = 7.0_c_double
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f4(1,:) = 11.0_c_double
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f4(2,:) = -11.0_c_double
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f4(3,:) = 13.0_c_double
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END WHERE
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END IF
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END SUBROUTINE f_lammps_find_forces
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SUBROUTINE f_lammps_add_energy() 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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CALL lmp%fix_external_set_energy_global('ext3', -20.2_c_double);
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END SUBROUTINE f_lammps_add_energy
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SUBROUTINE f_lammps_set_virial() 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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CALL lmp%fix_external_set_virial_global('ext4', [1.0_c_double, &
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2.0_c_double, 2.5_c_double, -1.0_c_double, -2.25_c_double, -3.02_c_double])
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END SUBROUTINE f_lammps_set_virial
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