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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_util.F147 qm_atom_index => force_env%qmmm_env%qm%qm_atom_index
154 DO ip = 1, SIZE(qm_atom_index)
155 qm_index = qm_atom_index(ip)
241 qm_atom_index => qmmm_env%qm%qm_atom_index
251 DO ip = 1, SIZE(qm_atom_index)
252 qm_index = qm_atom_index(ip)
342 DO ip = 1, SIZE(qm_atom_index)
415 qm_atom_index => qmmm_env%qm%qm_atom_index
517 DO ip = 1, SIZE(qm_atom_index)
549 DO ip = 1, SIZE(qm_atom_index)
[all …]
H A Dqmmm_topology_util.F69 CPASSERT(SIZE(qmmm_env%qm_atom_index) /= 0)
71 .AND. (MINVAL(qmmm_env%qm_atom_index) > 0)
73 DO iatm = 1, SIZE(qmmm_env%qm_atom_index)
74 topology%atom_info%id_atmname(qmmm_env%qm_atom_index(iatm)) = &
76 topology%atom_info%id_resname(qmmm_env%qm_atom_index(iatm)) = &
122 INTEGER, DIMENSION(:), POINTER :: qm_atom_index, qm_molecule_index local
128 NULLIFY (qm_atom_index, qm_molecule_index, molecule, molecule_kind)
136 qm_atom_index => qmmm_env%qm_atom_index
142 IF (ANY(qm_atom_index >= first_atom .AND. qm_atom_index <= last_atom)) &
154 IF (ANY(qm_atom_index >= first_atom .AND. qm_atom_index <= last_atom)) THEN
[all …]
H A Dqmmm_links_methods.F64 DO ip = 1, SIZE(qm_atom_index)
65 IF (qm_atom_index(ip) == qm_index) EXIT
67 IF (ip == SIZE(qm_atom_index) + 1) &
72 DO ip = 1, SIZE(qm_atom_index)
73 IF (qm_atom_index(ip) == mm_index) EXIT
75 IF (ip == SIZE(qm_atom_index) + 1) &
114 DO ip = 1, SIZE(qm_atom_index)
115 IF (qm_atom_index(ip) == qm_index) EXIT
117 IF (ip == SIZE(qm_atom_index) + 1) &
122 DO ip = 1, SIZE(qm_atom_index)
[all …]
H A Dqmmm_force.F82 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
105 …NULLIFY (subsys_mm, subsys_qm, subsys, qm_atom_index, particles_mm, particles_qm, qm_cell, mm_cell)
118 qm_atom_index => qmmm_env%qm%qm_atom_index
126 CPASSERT(ASSOCIATED(qm_atom_index))
148 IF (qmmm_link_imomm) CALL qmmm_link_Imomm_coord(qmmm_links, particles_qm, qm_atom_index)
192 IF (qmmm_link_imomm) CALL qmmm_link_Imomm_forces(qmmm_links, particles_qm, qm_atom_index)
194 DO ip = 1, SIZE(qm_atom_index)
195 … particles_mm(qm_atom_index(ip))%f = particles_mm(qm_atom_index(ip))%f + particles_qm(ip)%f
H A Dqmmm_create.F116 qm_atom_index local
143 NULLIFY (qm_atom_index, mm_atom_index, qm_atom_type)
173 qm_atom_index, &
180 qmmm_env_mm%qm_atom_index => qm_atom_index
244 qm_atom_index, &
252 qmmm_env_qm%qm_atom_index => qm_atom_index
257 qmmm_env_qm%num_qm_atoms = SIZE(qm_atom_index)
346 small_cell=qm_cell_small, sub_atom_index=qm_atom_index, &
351 qm_atom_index)
H A Dqmmmx_force.F184 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
191 NULLIFY (mm_cell, subsys_qm, subsys_mm, qm_atom_index)
213 qm_atom_index => qmmm_env%qm%qm_atom_index
214 CALL apply_qmmm_wrap(subsys_mm, mm_cell, subsys_qm, qm_atom_index, saved_pos)
228 CALL apply_qmmm_unwrap(subsys_mm, subsys_qm, qm_atom_index, saved_pos)
H A Dqmmm_init.F720 qm_atom_index=qm_atom_index, &
790 IF (ANY(qm_atom_index == i)) THEN
894 CALL setup_qm_atom_list(qmmm_section, qm_atom_index=qm_atom_index, qmmm_link=qmmm_link, &
1079 IF (PRESENT(qm_atom_index)) ALLOCATE (qm_atom_index(num_qm_atom_tot))
1081 IF (PRESENT(qm_atom_index)) qm_atom_index = 0
1089 IF (PRESENT(qm_atom_index)) THEN
1109 IF (PRESENT(qm_atom_index)) THEN
1111 CPASSERT(ALL(qm_atom_index /= mm_index))
1129 CPASSERT(num_qm_atom_tot - 1 == SIZE(qm_atom_index))
1494 qm_atom_index, subsys_mm) argument
[all …]
H A Dqmmm_types_low.F217 INTEGER, DIMENSION(:), POINTER :: qm_atom_index component
245 INTEGER, DIMENSION(:), POINTER :: qm_atom_index component
271 NULLIFY (qmmm_env%qm_atom_index, &
316 IF (ASSOCIATED(qmmm_env%qm_atom_index)) THEN
317 DEALLOCATE (qmmm_env%qm_atom_index)
358 NULLIFY (qmmm_env%qm_atom_index, qmmm_env%mm_link_atoms, &
405 IF (ASSOCIATED(qmmm_env%qm_atom_index)) THEN
406 DEALLOCATE (qmmm_env%qm_atom_index)
H A Dtopology_util.F103 INTEGER, DIMENSION(:), POINTER :: mm_link_atoms, qm_atom_index local
356 CPASSERT(SIZE(qmmm_env_mm%qm_atom_index) /= 0)
357 CPASSERT(ALL(qmmm_env_mm%qm_atom_index /= 0))
358 ALLOCATE (qm_atom_index(SIZE(qmmm_env_mm%qm_atom_index)))
359 DO iatm = 1, SIZE(qmmm_env_mm%qm_atom_index)
360 qm_atom_index(iatm) = wrk(qmmm_env_mm%qm_atom_index(iatm))
362 qmmm_env_mm%qm_atom_index = qm_atom_index
363 CPASSERT(ALL(qmmm_env_mm%qm_atom_index /= 0))
364 DEALLOCATE (qm_atom_index)
H A Dtopology_generate_util.F210 NULLIFY (qm_atom_index)
447 ALLOCATE (qm_atom_index(SIZE(qmmm_env%qm_atom_index)))
448 qm_atom_index = qmmm_env%qm_atom_index
449 CPASSERT(ALL(qm_atom_index /= 0))
450 DO myind = 1, SIZE(qm_atom_index)
451 IF (qm_atom_index(myind) == 0) CYCLE
455 … atom_info%map_mol_typ(qm_atom_index(myind)), atom_info%map_mol_num(qm_atom_index(myind)))
462 WHERE (qm_atom_index == iatm) qm_atom_index = 0
465 IF (ANY(qm_atom_index == iatm)) do_again = .TRUE.
468 IF (ANY(qm_atom_index == iatm)) do_again = .TRUE.
[all …]
H A Dtopology_constraint_util.F642 IF (ANY(qmmm_env%qm_atom_index == k)) fix_atom_qmmm = .TRUE.
648 IF (ALL(qmmm_env%qm_atom_index /= k)) fix_atom_qmmm = .TRUE.
692 IF (ANY(qmmm_env%qm_atom_index == k)) THEN
706 IF (ALL(qmmm_env%qm_atom_index /= k)) THEN
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_util.F147 qm_atom_index => force_env%qmmm_env%qm%qm_atom_index
154 DO ip = 1, SIZE(qm_atom_index)
155 qm_index = qm_atom_index(ip)
241 qm_atom_index => qmmm_env%qm%qm_atom_index
251 DO ip = 1, SIZE(qm_atom_index)
252 qm_index = qm_atom_index(ip)
342 DO ip = 1, SIZE(qm_atom_index)
415 qm_atom_index => qmmm_env%qm%qm_atom_index
517 DO ip = 1, SIZE(qm_atom_index)
549 DO ip = 1, SIZE(qm_atom_index)
[all …]
H A Dqmmm_topology_util.F69 CPASSERT(SIZE(qmmm_env%qm_atom_index) /= 0)
71 .AND. (MINVAL(qmmm_env%qm_atom_index) > 0)
73 DO iatm = 1, SIZE(qmmm_env%qm_atom_index)
74 topology%atom_info%id_atmname(qmmm_env%qm_atom_index(iatm)) = &
76 topology%atom_info%id_resname(qmmm_env%qm_atom_index(iatm)) = &
122 INTEGER, DIMENSION(:), POINTER :: qm_atom_index, qm_molecule_index local
128 NULLIFY (qm_atom_index, qm_molecule_index, molecule, molecule_kind)
136 qm_atom_index => qmmm_env%qm_atom_index
142 IF (ANY(qm_atom_index >= first_atom .AND. qm_atom_index <= last_atom)) &
154 IF (ANY(qm_atom_index >= first_atom .AND. qm_atom_index <= last_atom)) THEN
[all …]
H A Dqmmm_links_methods.F64 DO ip = 1, SIZE(qm_atom_index)
65 IF (qm_atom_index(ip) == qm_index) EXIT
67 IF (ip == SIZE(qm_atom_index) + 1) &
72 DO ip = 1, SIZE(qm_atom_index)
73 IF (qm_atom_index(ip) == mm_index) EXIT
75 IF (ip == SIZE(qm_atom_index) + 1) &
114 DO ip = 1, SIZE(qm_atom_index)
115 IF (qm_atom_index(ip) == qm_index) EXIT
117 IF (ip == SIZE(qm_atom_index) + 1) &
122 DO ip = 1, SIZE(qm_atom_index)
[all …]
H A Dqmmm_force.F82 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
105 …NULLIFY (subsys_mm, subsys_qm, subsys, qm_atom_index, particles_mm, particles_qm, qm_cell, mm_cell)
118 qm_atom_index => qmmm_env%qm%qm_atom_index
126 CPASSERT(ASSOCIATED(qm_atom_index))
148 IF (qmmm_link_imomm) CALL qmmm_link_Imomm_coord(qmmm_links, particles_qm, qm_atom_index)
192 IF (qmmm_link_imomm) CALL qmmm_link_Imomm_forces(qmmm_links, particles_qm, qm_atom_index)
194 DO ip = 1, SIZE(qm_atom_index)
195 … particles_mm(qm_atom_index(ip))%f = particles_mm(qm_atom_index(ip))%f + particles_qm(ip)%f
H A Dqmmm_create.F116 qm_atom_index local
143 NULLIFY (qm_atom_index, mm_atom_index, qm_atom_type)
173 qm_atom_index, &
180 qmmm_env_mm%qm_atom_index => qm_atom_index
244 qm_atom_index, &
252 qmmm_env_qm%qm_atom_index => qm_atom_index
257 qmmm_env_qm%num_qm_atoms = SIZE(qm_atom_index)
346 small_cell=qm_cell_small, sub_atom_index=qm_atom_index, &
351 qm_atom_index)
H A Dqmmmx_force.F184 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
191 NULLIFY (mm_cell, subsys_qm, subsys_mm, qm_atom_index)
213 qm_atom_index => qmmm_env%qm%qm_atom_index
214 CALL apply_qmmm_wrap(subsys_mm, mm_cell, subsys_qm, qm_atom_index, saved_pos)
228 CALL apply_qmmm_unwrap(subsys_mm, subsys_qm, qm_atom_index, saved_pos)
H A Dqmmm_init.F720 qm_atom_index=qm_atom_index, &
790 IF (ANY(qm_atom_index == i)) THEN
894 CALL setup_qm_atom_list(qmmm_section, qm_atom_index=qm_atom_index, qmmm_link=qmmm_link, &
1079 IF (PRESENT(qm_atom_index)) ALLOCATE (qm_atom_index(num_qm_atom_tot))
1081 IF (PRESENT(qm_atom_index)) qm_atom_index = 0
1089 IF (PRESENT(qm_atom_index)) THEN
1109 IF (PRESENT(qm_atom_index)) THEN
1111 CPASSERT(ALL(qm_atom_index /= mm_index))
1129 CPASSERT(num_qm_atom_tot - 1 == SIZE(qm_atom_index))
1494 qm_atom_index, subsys_mm) argument
[all …]
H A Dqmmm_types_low.F217 INTEGER, DIMENSION(:), POINTER :: qm_atom_index component
245 INTEGER, DIMENSION(:), POINTER :: qm_atom_index component
271 NULLIFY (qmmm_env%qm_atom_index, &
316 IF (ASSOCIATED(qmmm_env%qm_atom_index)) THEN
317 DEALLOCATE (qmmm_env%qm_atom_index)
358 NULLIFY (qmmm_env%qm_atom_index, qmmm_env%mm_link_atoms, &
405 IF (ASSOCIATED(qmmm_env%qm_atom_index)) THEN
406 DEALLOCATE (qmmm_env%qm_atom_index)
H A Dtopology_util.F103 INTEGER, DIMENSION(:), POINTER :: mm_link_atoms, qm_atom_index local
356 CPASSERT(SIZE(qmmm_env_mm%qm_atom_index) /= 0)
357 CPASSERT(ALL(qmmm_env_mm%qm_atom_index /= 0))
358 ALLOCATE (qm_atom_index(SIZE(qmmm_env_mm%qm_atom_index)))
359 DO iatm = 1, SIZE(qmmm_env_mm%qm_atom_index)
360 qm_atom_index(iatm) = wrk(qmmm_env_mm%qm_atom_index(iatm))
362 qmmm_env_mm%qm_atom_index = qm_atom_index
363 CPASSERT(ALL(qmmm_env_mm%qm_atom_index /= 0))
364 DEALLOCATE (qm_atom_index)
H A Dtopology_generate_util.F210 NULLIFY (qm_atom_index)
447 ALLOCATE (qm_atom_index(SIZE(qmmm_env%qm_atom_index)))
448 qm_atom_index = qmmm_env%qm_atom_index
449 CPASSERT(ALL(qm_atom_index /= 0))
450 DO myind = 1, SIZE(qm_atom_index)
451 IF (qm_atom_index(myind) == 0) CYCLE
455 … atom_info%map_mol_typ(qm_atom_index(myind)), atom_info%map_mol_num(qm_atom_index(myind)))
462 WHERE (qm_atom_index == iatm) qm_atom_index = 0
465 IF (ANY(qm_atom_index == iatm)) do_again = .TRUE.
468 IF (ANY(qm_atom_index == iatm)) do_again = .TRUE.
[all …]
H A Dtopology_constraint_util.F642 IF (ANY(qmmm_env%qm_atom_index == k)) fix_atom_qmmm = .TRUE.
648 IF (ALL(qmmm_env%qm_atom_index /= k)) fix_atom_qmmm = .TRUE.
692 IF (ANY(qmmm_env%qm_atom_index == k)) THEN
706 IF (ALL(qmmm_env%qm_atom_index /= k)) THEN
H A Dqmmm_tb_methods.F750 iatom = qmmm_env%qm_atom_index(list(i))
796 iatom = qmmm_env%qm_atom_index(iqm)
1165 iatom = qmmm_env%qm_atom_index(list(i))
1211 iatom = qmmm_env%qm_atom_index(iqm)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dmd_conserved_quantities.F223 nfree_qm = 3*SIZE(qmmm_env%qm%qm_atom_index)
633 DO i = 1, SIZE(qmmm_env%qm%qm_atom_index)
634 iparticle = qmmm_env%qm%qm_atom_index(i)
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dmd_conserved_quantities.F223 nfree_qm = 3*SIZE(qmmm_env%qm%qm_atom_index)
633 DO i = 1, SIZE(qmmm_env%qm%qm_atom_index)
634 iparticle = qmmm_env%qm%qm_atom_index(i)

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