/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_util.F | 147 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 …]
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H A D | qmmm_topology_util.F | 69 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 …]
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H A D | qmmm_links_methods.F | 64 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 …]
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H A D | qmmm_force.F | 82 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
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H A D | qmmm_create.F | 116 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)
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H A D | qmmmx_force.F | 184 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)
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H A D | qmmm_init.F | 720 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 …]
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H A D | qmmm_types_low.F | 217 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)
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H A D | topology_util.F | 103 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)
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H A D | topology_generate_util.F | 210 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 …]
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H A D | topology_constraint_util.F | 642 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_util.F | 147 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 …]
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H A D | qmmm_topology_util.F | 69 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 …]
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H A D | qmmm_links_methods.F | 64 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 …]
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H A D | qmmm_force.F | 82 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
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H A D | qmmm_create.F | 116 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)
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H A D | qmmmx_force.F | 184 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)
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H A D | qmmm_init.F | 720 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 …]
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H A D | qmmm_types_low.F | 217 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)
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H A D | topology_util.F | 103 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)
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H A D | topology_generate_util.F | 210 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 …]
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H A D | topology_constraint_util.F | 642 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
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H A D | qmmm_tb_methods.F | 750 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | md_conserved_quantities.F | 223 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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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | md_conserved_quantities.F | 223 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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