Searched refs:move_mm_charges (Results 1 – 18 of 18) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qmmm_create.F | 118 move_mm_charges, nocompatibility, & local
323 CALL move_or_add_atoms(qmmm_section, move_mm_charges, add_mm_charges, &
326 qmmm_env_qm%move_mm_charges = move_mm_charges
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| H A D | qmmm_tb_methods.F | 194 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
429 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
487 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
527 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
719 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
994 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
1076 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
1131 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
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| H A D | qmmm_init.F | 409 IF (qmmm_env_qm%move_mm_charges .OR. qmmm_env_qm%add_mm_charges) THEN
494 IF (qmmm_env_qm%move_mm_charges .OR. qmmm_env_qm%add_mm_charges) THEN
587 IF (qmmm_env_qm%move_mm_charges .OR. qmmm_env_qm%add_mm_charges) THEN
1267 SUBROUTINE move_or_add_atoms(qmmm_section, move_mm_charges, add_mm_charges, & argument
1271 LOGICAL, INTENT(OUT) :: move_mm_charges, add_mm_charges local
1289 move_mm_charges = .FALSE.
1310 IF (n_move_tot /= 0) move_mm_charges = .TRUE.
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| H A D | qmmm_types_low.F | 203 LOGICAL :: move_mm_charges component
374 qmmm_env%move_mm_charges = .FALSE.
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| H A D | qmmm_force.F | 121 qmmm_added_chrg = (qmmm_env%qm%move_mm_charges .OR. qmmm_env%qm%add_mm_charges)
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| H A D | qmmm_se_forces.F | 184 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
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| H A D | qmmm_se_energy.F | 211 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
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| H A D | qmmm_gpw_forces.F | 348 IF (qmmm_env%move_mm_charges.OR.qmmm_env%add_mm_charges) THEN
537 IF (qmmm_env%move_mm_charges.OR.qmmm_env%add_mm_charges) THEN
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| H A D | qmmm_gpw_energy.F | 290 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qmmm_create.F | 118 move_mm_charges, nocompatibility, & local
323 CALL move_or_add_atoms(qmmm_section, move_mm_charges, add_mm_charges, &
326 qmmm_env_qm%move_mm_charges = move_mm_charges
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| H A D | qmmm_tb_methods.F | 194 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
429 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
487 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
527 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
719 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
994 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
1076 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
1131 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
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| H A D | qmmm_init.F | 409 IF (qmmm_env_qm%move_mm_charges .OR. qmmm_env_qm%add_mm_charges) THEN
494 IF (qmmm_env_qm%move_mm_charges .OR. qmmm_env_qm%add_mm_charges) THEN
587 IF (qmmm_env_qm%move_mm_charges .OR. qmmm_env_qm%add_mm_charges) THEN
1267 SUBROUTINE move_or_add_atoms(qmmm_section, move_mm_charges, add_mm_charges, & argument
1271 LOGICAL, INTENT(OUT) :: move_mm_charges, add_mm_charges local
1289 move_mm_charges = .FALSE.
1310 IF (n_move_tot /= 0) move_mm_charges = .TRUE.
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| H A D | qmmm_types_low.F | 203 LOGICAL :: move_mm_charges component
374 qmmm_env%move_mm_charges = .FALSE.
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| H A D | qmmm_force.F | 121 qmmm_added_chrg = (qmmm_env%qm%move_mm_charges .OR. qmmm_env%qm%add_mm_charges)
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| H A D | qmmm_se_forces.F | 184 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
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| H A D | qmmm_se_energy.F | 211 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
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| H A D | qmmm_gpw_forces.F | 348 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
537 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
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| H A D | qmmm_gpw_energy.F | 290 IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN
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