| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_energy_init.F | 94 LOGICAL :: has_unit_metric, molecule_only local
105 molecule_only = .TRUE.
108 molecule_only = .FALSE.
110 CALL qs_energies_init_hamiltonians(qs_env, calc_forces, molecule_only)
248 SUBROUTINE qs_energies_init_hamiltonians(qs_env, calc_forces, molecule_only) argument
251 LOGICAL :: molecule_only local
279 CALL build_qs_neighbor_lists(qs_env, para_env, molecular=molecule_only, &
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| H A D | kg_environment.F | 309 LOGICAL :: mic, molecule_only local
331 molecule_only = .FALSE.
332 IF (PRESENT(molecular)) molecule_only = molecular
334 mic = molecule_only
358 molecule_set, molecule_only, particle_set=particle_set)
381 … mic=mic, subcells=subcells, molecular=molecule_only, subset_of_mol=subset_of_mol, &
385 … mic=mic, subcells=subcells, molecular=molecule_only, nlname="sab_orb")
389 IF (molecule_only) THEN
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| H A D | qs_neighbor_lists.F | 170 atomic_kind_set, molecule_set, molecule_only, particle_set) argument
176 LOGICAL :: molecule_only local
197 IF (molecule_only) THEN
244 IF (molecule_only) atom2d(ikind)%list_a_mol(iatom_local) = atom2mol(atom_a)
261 IF (molecule_only) atom2d(ikind)%list_b_mol(iatom_local) = atom2mol(atom_a)
301 lri_optbas, lrigpw, mic, molecule_only, nddo, paw_atom, paw_atom_present, rigpw, & local
418 molecule_only = .FALSE.
419 IF (PRESENT(molecular)) molecule_only = molecular
421 mic = molecule_only
473 molecule_set, molecule_only, particle_set=particle_set)
[all …]
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| H A D | qs_tddfpt2_subgroups.F | 608 molecule_set, molecule_only=.FALSE., particle_set=particle_set)
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| H A D | mp2_gpw.F | 1189 molecule_set, molecule_only=.FALSE., particle_set=particle_set)
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| H A D | qs_tensors.F | 234 molecule_set, molecule_only=.FALSE., particle_set=particle_set)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_energy_init.F | 94 LOGICAL :: has_unit_metric, molecule_only local
105 molecule_only = .TRUE.
108 molecule_only = .FALSE.
110 CALL qs_energies_init_hamiltonians(qs_env, calc_forces, molecule_only)
248 SUBROUTINE qs_energies_init_hamiltonians(qs_env, calc_forces, molecule_only) argument
251 LOGICAL :: molecule_only local
279 CALL build_qs_neighbor_lists(qs_env, para_env, molecular=molecule_only, &
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| H A D | qs_neighbor_lists.F | 171 atomic_kind_set, molecule_set, molecule_only, particle_set) argument
177 LOGICAL :: molecule_only local
198 IF (molecule_only) THEN
245 IF (molecule_only) atom2d(ikind)%list_a_mol(iatom_local) = atom2mol(atom_a)
262 IF (molecule_only) atom2d(ikind)%list_b_mol(iatom_local) = atom2mol(atom_a)
302 lri_optbas, lrigpw, mic, molecule_only, nddo, paw_atom, paw_atom_present, rigpw, & local
419 molecule_only = .FALSE.
420 IF (PRESENT(molecular)) molecule_only = molecular
422 mic = molecule_only
474 molecule_set, molecule_only, particle_set=particle_set)
[all …]
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| H A D | kg_environment.F | 439 LOGICAL :: mic, molecule_only local
461 molecule_only = .FALSE.
462 IF (PRESENT(molecular)) molecule_only = molecular
464 mic = molecule_only
488 molecule_set, molecule_only, particle_set=particle_set)
511 … mic=mic, subcells=subcells, molecular=molecule_only, subset_of_mol=subset_of_mol, &
515 … mic=mic, subcells=subcells, molecular=molecule_only, nlname="sab_orb")
519 IF (molecule_only) THEN
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| H A D | qs_tddfpt2_subgroups.F | 585 molecule_set, molecule_only=.FALSE., particle_set=particle_set)
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| H A D | mp2_gpw.F | 1297 molecule_set, molecule_only=.FALSE., particle_set=particle_set)
1443 atomic_kind_set, molecule_set, molecule_only=.FALSE., &
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| H A D | qs_tensors.F | 229 molecule_set, molecule_only=.FALSE., particle_set=particle_set)
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