Searched refs:num_mm_atoms (Results 1 – 14 of 14) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qmmm_gpw_forces.F | 307 num_mm_atoms=qmmm_env%num_mm_atoms, &
720 num_mm_atoms=num_mm_atoms, &
738 num_mm_atoms=num_mm_atoms, &
1152 num_mm_atoms=num_mm_atoms, &
1330 num_mm_atoms=num_mm_atoms, &
1412 Atoms: DO I = 1, num_mm_atoms
1462 DO I = 1, num_mm_atoms
1668 Atoms: DO I = 1, num_mm_atoms
1700 DO I = 1, num_mm_atoms
1784 Atoms: DO I = 1, num_mm_atoms
[all …]
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| H A D | qmmm_types_low.F | 147 INTEGER :: num_mm_atoms component
163 INTEGER :: num_mm_atoms component
211 INTEGER :: num_mm_atoms component
380 qmmm_env%num_mm_atoms = 0
745 added_charges%num_mm_atoms = ndim
785 added_shells%num_mm_atoms = ndim
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| H A D | qmmm_links_methods.F | 157 DO i = 1, added_charges%num_mm_atoms
187 DO i = 1, added_charges%num_mm_atoms
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| H A D | qmmm_create.F | 258 qmmm_env_qm%num_mm_atoms = SIZE(mm_atom_index)
273 WRITE (iw, '(A,I26)') " Number of MM atoms: ", qmmm_env_qm%num_mm_atoms
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| H A D | qmmm_util.F | 505 IF (qmmm_env%qm%added_shells%num_mm_atoms .GT. 0) THEN
506 DO ip = 1, qmmm_env%qm%added_shells%num_mm_atoms
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| H A D | qmmm_init.F | 250 IF (added_charges%num_mm_atoms /= 0) THEN
433 IF (qmmm_env_qm%added_shells%num_mm_atoms .GT. 0) THEN
505 IF (qmmm_env_qm%added_shells%num_mm_atoms .GT. 0) THEN
605 IF (qmmm_env_qm%added_shells%num_mm_atoms .GT. 0) THEN
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| H A D | qmmm_gpw_energy.F | 300 IF (qmmm_env%added_shells%num_mm_atoms .GT. 0) THEN
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qmmm_gpw_forces.F | 307 num_mm_atoms=qmmm_env%num_mm_atoms,&
720 num_mm_atoms=num_mm_atoms,&
738 num_mm_atoms=num_mm_atoms,&
1153 num_mm_atoms=num_mm_atoms,&
1331 num_mm_atoms=num_mm_atoms,&
1413 Atoms: DO I = 1, num_mm_atoms
1463 DO I = 1, num_mm_atoms
1669 Atoms: DO I = 1, num_mm_atoms
1701 DO I = 1, num_mm_atoms
1785 Atoms: DO I = 1, num_mm_atoms
[all …]
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| H A D | qmmm_types_low.F | 147 INTEGER :: num_mm_atoms component
163 INTEGER :: num_mm_atoms component
211 INTEGER :: num_mm_atoms component
380 qmmm_env%num_mm_atoms = 0
745 added_charges%num_mm_atoms = ndim
785 added_shells%num_mm_atoms = ndim
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| H A D | qmmm_links_methods.F | 157 DO i = 1, added_charges%num_mm_atoms
187 DO i = 1, added_charges%num_mm_atoms
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| H A D | qmmm_create.F | 258 qmmm_env_qm%num_mm_atoms = SIZE(mm_atom_index)
273 WRITE (iw, '(A,I26)') " Number of MM atoms: ", qmmm_env_qm%num_mm_atoms
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| H A D | qmmm_util.F | 505 IF (qmmm_env%qm%added_shells%num_mm_atoms .GT. 0) THEN
506 DO ip = 1, qmmm_env%qm%added_shells%num_mm_atoms
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| H A D | qmmm_init.F | 250 IF (added_charges%num_mm_atoms /= 0) THEN
433 IF (qmmm_env_qm%added_shells%num_mm_atoms .GT. 0) THEN
505 IF (qmmm_env_qm%added_shells%num_mm_atoms .GT. 0) THEN
605 IF (qmmm_env_qm%added_shells%num_mm_atoms .GT. 0) THEN
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| H A D | qmmm_gpw_energy.F | 300 IF (qmmm_env%added_shells%num_mm_atoms .GT. 0) THEN
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