| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qmmm_create.F | 119 qmmm_link, qmmm_link_Imomm, shell_model local
178 qmmm_link)
185 qmmm_env_mm%qmmm_link = qmmm_link
249 qmmm_link, &
256 qmmm_env_qm%qmmm_link = qmmm_link
265 IF (qmmm_link) THEN
315 IF (qmmm_link) THEN
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| H A D | qmmm_force.F | 83 LOGICAL :: check, qmmm_added_chrg, qmmm_link, & local
100 qmmm_link = .FALSE.
119 qmmm_link = qmmm_env%qm%qmmm_link
122 IF (qmmm_link) THEN
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| H A D | qmmm_init.F | 648 qmmm_link, para_env) argument
658 LOGICAL, INTENT(OUT) :: qmmm_link local
679 qmmm_link = .FALSE.
723 qmmm_link=qmmm_link)
794 IF (ANY(mm_link_atoms == i) .AND. qmmm_link) is_mm = .TRUE.
874 qmmm_link) argument
881 LOGICAL, INTENT(OUT) :: qmmm_link local
890 qmmm_link = .FALSE.
894 CALL setup_qm_atom_list(qmmm_section, qm_atom_index=qm_atom_index, qmmm_link=qmmm_link, &
1017 LOGICAL, INTENT(OUT), OPTIONAL :: qmmm_link local
[all …]
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| H A D | qmmm_types_low.F | 202 LOGICAL :: qmmm_link component
241 LOGICAL :: qmmm_link component
278 qmmm_env%qmmm_link = .FALSE.
372 qmmm_env%qmmm_link = .FALSE.
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| H A D | qmmm_topology_util.F | 166 IF (.NOT. qmmm_env%qmmm_link) THEN
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| H A D | topology_util.F | 383 IF (qmmm_env_mm%qmmm_link) THEN
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qmmm_create.F | 119 qmmm_link, qmmm_link_Imomm, shell_model local
178 qmmm_link)
185 qmmm_env_mm%qmmm_link = qmmm_link
249 qmmm_link, &
256 qmmm_env_qm%qmmm_link = qmmm_link
265 IF (qmmm_link) THEN
315 IF (qmmm_link) THEN
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| H A D | qmmm_force.F | 83 LOGICAL :: check, qmmm_added_chrg, qmmm_link, & local
100 qmmm_link = .FALSE.
119 qmmm_link = qmmm_env%qm%qmmm_link
122 IF (qmmm_link) THEN
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| H A D | qmmm_init.F | 648 qmmm_link, para_env) argument
658 LOGICAL, INTENT(OUT) :: qmmm_link local
679 qmmm_link = .FALSE.
723 qmmm_link=qmmm_link)
794 IF (ANY(mm_link_atoms == i) .AND. qmmm_link) is_mm = .TRUE.
874 qmmm_link) argument
881 LOGICAL, INTENT(OUT) :: qmmm_link local
890 qmmm_link = .FALSE.
894 CALL setup_qm_atom_list(qmmm_section, qm_atom_index=qm_atom_index, qmmm_link=qmmm_link, &
1017 LOGICAL, INTENT(OUT), OPTIONAL :: qmmm_link local
[all …]
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| H A D | qmmm_types_low.F | 202 LOGICAL :: qmmm_link component
241 LOGICAL :: qmmm_link component
278 qmmm_env%qmmm_link = .FALSE.
372 qmmm_env%qmmm_link = .FALSE.
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| H A D | qmmm_topology_util.F | 166 IF (.NOT. qmmm_env%qmmm_link) THEN
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| H A D | topology_util.F | 383 IF (qmmm_env_mm%qmmm_link) THEN
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmmm/ |
| H A D | GNUmakefile | 6 OBJ = qmmm.o task_qmmm_gradient.o mm_interface.o qmmm_link.o \
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/qmmm/ |
| H A D | GNUmakefile | 6 OBJ = qmmm.o task_qmmm_gradient.o mm_interface.o qmmm_link.o \
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
| H A D | thermostat_utils.F | 895 … IF (subsys_qm .AND. qmmm_env%qm%qmmm_link .AND. ASSOCIATED(qmmm_env%qm%mm_link_atoms)) THEN
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| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
| H A D | thermostat_utils.F | 895 … IF (subsys_qm .AND. qmmm_env%qm%qmmm_link .AND. ASSOCIATED(qmmm_env%qm%mm_link_atoms)) THEN
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/small_intchk/ |
| H A D | small_intchk.out | 5418 qmmm_link.F,v 1.5 2005-12-03 00:53:54 marat
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| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/small_intchk/ |
| H A D | small_intchk.out | 5418 qmmm_link.F,v 1.5 2005-12-03 00:53:54 marat
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| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/intchk/ |
| H A D | intchk.out | 5544 qmmm_link.F,v 1.5 2005-12-03 00:53:54 marat
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/intchk/ |
| H A D | intchk.out | 5544 qmmm_link.F,v 1.5 2005-12-03 00:53:54 marat
|