| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | kg_environment_types.F | 136 SUBROUTINE kg_env_release(kg_env) argument
145 CPASSERT(ASSOCIATED(kg_env))
157 DEALLOCATE (kg_env%sac_kin)
164 DO isub = 1, kg_env%nsubsets
172 IF (ASSOCIATED(kg_env%subset_of_mol)) DEALLOCATE (kg_env%subset_of_mol)
173 IF (ASSOCIATED(kg_env%subset)) DEALLOCATE (kg_env%subset)
175 IF (ALLOCATED(kg_env%atom_to_molecule)) DEALLOCATE (kg_env%atom_to_molecule)
218 … IF (ASSOCIATED(kg_env%ec_env%matrix_h)) CALL dbcsr_deallocate_matrix_set(kg_env%ec_env%matrix_h)
219 … IF (ASSOCIATED(kg_env%ec_env%matrix_s)) CALL dbcsr_deallocate_matrix_set(kg_env%ec_env%matrix_s)
220 … IF (ASSOCIATED(kg_env%ec_env%matrix_t)) CALL dbcsr_deallocate_matrix_set(kg_env%ec_env%matrix_t)
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| H A D | kg_environment.F | 116 ALLOCATE (kg_env)
161 NULLIFY (kg_env%sac_kin)
163 NULLIFY (kg_env%subset)
164 NULLIFY (kg_env%tnadd_mat)
165 NULLIFY (kg_env%lri_env)
170 NULLIFY (kg_env%ec_env%sab_orb, kg_env%ec_env%sac_ppl, kg_env%ec_env%sap_ppnl)
171 NULLIFY (kg_env%ec_env%matrix_ks, kg_env%ec_env%matrix_h, kg_env%ec_env%matrix_s)
172 NULLIFY (kg_env%ec_env%matrix_t, kg_env%ec_env%matrix_p)
178 kg_env%ec_env%mao = .FALSE.
180 kg_env%nsubsets = 0
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| H A D | qs_energy_init.F | 173 kg_env => qs_env%kg_env
177 kg_env%natom = natom
179 kg_env%molecule_set => molecule_set
183 IF (.NOT. ALLOCATED(kg_env%atom_to_molecule)) THEN
184 ALLOCATE (kg_env%atom_to_molecule(natom))
189 SELECT CASE (kg_env%tnadd_method)
196 CALL kg_build_subsets(kg_env, para_env)
198 DO isubset = 1, kg_env%nsubsets
210 CALL kg_build_subsets(kg_env, para_env)
212 DO isubset = 1, kg_env%nsubsets
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| H A D | kg_correction.F | 87 CALL get_qs_env(qs_env, kg_env=kg_env, dft_control=dft_control)
188 DO isub = 1, kg_env%nsubsets
336 DO isub = 1, kg_env%nsubsets
340 color = kg_env%subset_of_mol(imol)
466 lri_env => kg_env%lri_env
467 lri_density => kg_env%lri_density
470 kg_env%lri_density => lri_density
495 DO isub = 1, kg_env%nsubsets
499 color = kg_env%subset_of_mol(imol)
579 CALL get_qs_env(qs_env, kg_env=kg_env, rho=rho)
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| H A D | qs_update_s_mstruct.F | 219 IF (qs_env%kg_env%tnadd_method == kg_tnadd_embed .OR. &
220 qs_env%kg_env%tnadd_method == kg_tnadd_embed_ri) THEN
222 IF (ASSOCIATED(qs_env%kg_env%subset)) THEN
223 DO isub = 1, qs_env%kg_env%nsubsets
224 IF (ASSOCIATED(qs_env%kg_env%subset(isub)%task_list)) &
225 CALL deallocate_task_list(qs_env%kg_env%subset(isub)%task_list)
228 ALLOCATE (qs_env%kg_env%subset(qs_env%kg_env%nsubsets))
231 DO isub = 1, qs_env%kg_env%nsubsets
232 CALL allocate_task_list(qs_env%kg_env%subset(isub)%task_list)
234 CALL generate_qs_task_list(ks_env, qs_env%kg_env%subset(isub)%task_list, &
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| H A D | kg_vertex_coloring_methods.F | 66 SUBROUTINE kg_create_graph(kg_env, pairs, graph) argument
67 TYPE(kg_environment_type), POINTER :: kg_env local
88 nnodes = SIZE(kg_env%molecule_set)
128 kg_env%maxdegree = maxdegree
345 SUBROUTINE kg_dsatur(kg_env, graph, ncolors) argument
366 maxdegree = kg_env%maxdegree
369 IF (kg_env%maxdegree .EQ. 0) THEN
660 CALL kg_create_graph(kg_env, pairs, graph)
662 SELECT CASE (kg_env%coloring_method)
668 CALL kg_dsatur(kg_env, graph, ncolors)
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| H A D | kg_tnadd_mat.F | 81 SUBROUTINE build_tnadd_mat(kg_env, matrix_p, force, virial, calculate_forces, use_virial, & argument
84 TYPE(kg_environment_type), POINTER :: kg_env local
136 IF (ASSOCIATED(kg_env%tnadd_mat)) THEN
137 CALL dbcsr_deallocate_matrix_set(kg_env%tnadd_mat)
139 sac_kin => kg_env%sac_kin
140 atom_to_molecule => kg_env%atom_to_molecule
481 kg_env%tnadd_mat => matrix_kg
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| H A D | qs_environment_types.F | 297 TYPE(kg_environment_type), POINTER :: kg_env component
516 …mp2_env, kg_env, WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace…
634 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env local
666 IF (PRESENT(kg_env)) kg_env => qs_env%kg_env
922 NULLIFY (qs_env%kg_env)
1050 … do_transport, transport_env, lri_env, lri_density, dispersion_env, gcp_env, mp2_env, kg_env, & argument
1114 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env local
1130 IF (PRESENT(kg_env)) qs_env%kg_env => kg_env
1517 IF (ASSOCIATED(qs_env%kg_env)) THEN
1518 CALL kg_env_release(qs_env%kg_env)
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| H A D | qs_core_hamiltonian.F | 175 TYPE(kg_environment_type), POINTER :: kg_env local
401 IF (qs_env%kg_env%tnadd_method == kg_tnadd_atomic) THEN
402 CALL get_qs_env(qs_env=qs_env, kg_env=kg_env, virial=virial, dbcsr_dist=dbcsr_dist)
404 CALL build_tnadd_mat(kg_env, matrix_p, force, virial, calculate_forces, use_virial, &
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| H A D | kg_energy_corrections.F | 140 TYPE(kg_environment_type), POINTER :: kg_env local
147 NULLIFY (ec_env, kg_env)
148 CALL get_qs_env(qs_env=qs_env, kg_env=kg_env)
151 IF (kg_env%energy_correction) THEN
153 ec_env => kg_env%ec_env
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| H A D | qs_environment.F | 424 CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | kg_environment_types.F | 132 SUBROUTINE kg_env_release(kg_env) argument
141 CPASSERT(ASSOCIATED(kg_env))
146 IF (ASSOCIATED(kg_env%tnadd_mat)) THEN
150 DO isub = 1, kg_env%nsubsets
155 IF (ASSOCIATED(kg_env%subset_of_mol)) DEALLOCATE (kg_env%subset_of_mol)
156 IF (ASSOCIATED(kg_env%subset)) DEALLOCATE (kg_env%subset)
158 IF (ALLOCATED(kg_env%atom_to_molecule)) DEALLOCATE (kg_env%atom_to_molecule)
161 IF (ASSOCIATED(kg_env%lri_env)) THEN
162 CALL lri_env_release(kg_env%lri_env)
164 IF (ASSOCIATED(kg_env%lri_density)) THEN
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| H A D | kg_environment.F | 103 ALLOCATE (kg_env)
143 NULLIFY (kg_env%sab_orb_full)
144 NULLIFY (kg_env%sac_kin)
145 NULLIFY (kg_env%subset_of_mol)
146 NULLIFY (kg_env%subset)
147 NULLIFY (kg_env%tnadd_mat)
148 NULLIFY (kg_env%lri_env)
152 NULLIFY (kg_env%lri_density)
154 kg_env%nsubsets = 0
703 IF ((kg_env%nsubsets .NE. 0) .AND. (ncolors .NE. kg_env%nsubsets)) THEN
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| H A D | qs_energy_init.F | 173 kg_env => qs_env%kg_env
177 kg_env%natom = natom
179 kg_env%molecule_set => molecule_set
183 IF (.NOT. ALLOCATED(kg_env%atom_to_molecule)) THEN
184 ALLOCATE (kg_env%atom_to_molecule(natom))
189 SELECT CASE (kg_env%tnadd_method)
196 CALL kg_build_subsets(kg_env, para_env)
198 DO isubset = 1, kg_env%nsubsets
210 CALL kg_build_subsets(kg_env, para_env)
212 DO isubset = 1, kg_env%nsubsets
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| H A D | kg_correction.F | 112 CALL get_qs_env(qs_env, kg_env=kg_env, dft_control=dft_control)
252 DO isub = 1, kg_env%nsubsets
429 DO isub = 1, kg_env%nsubsets
433 color = kg_env%subset_of_mol(imol)
559 lri_env => kg_env%lri_env
560 lri_density => kg_env%lri_density
563 kg_env%lri_density => lri_density
588 DO isub = 1, kg_env%nsubsets
592 color = kg_env%subset_of_mol(imol)
672 CALL get_qs_env(qs_env, kg_env=kg_env, rho=rho)
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| H A D | qs_update_s_mstruct.F | 219 IF (qs_env%kg_env%tnadd_method == kg_tnadd_embed .OR. &
220 qs_env%kg_env%tnadd_method == kg_tnadd_embed_ri) THEN
222 IF (ASSOCIATED(qs_env%kg_env%subset)) THEN
223 DO isub = 1, qs_env%kg_env%nsubsets
224 IF (ASSOCIATED(qs_env%kg_env%subset(isub)%task_list)) &
225 CALL deallocate_task_list(qs_env%kg_env%subset(isub)%task_list)
228 ALLOCATE (qs_env%kg_env%subset(qs_env%kg_env%nsubsets))
231 DO isub = 1, qs_env%kg_env%nsubsets
232 CALL allocate_task_list(qs_env%kg_env%subset(isub)%task_list)
234 CALL generate_qs_task_list(ks_env, qs_env%kg_env%subset(isub)%task_list, &
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| H A D | kg_vertex_coloring_methods.F | 66 SUBROUTINE kg_create_graph(kg_env, pairs, graph) argument
67 TYPE(kg_environment_type), POINTER :: kg_env local
88 nnodes = SIZE(kg_env%molecule_set)
128 kg_env%maxdegree = maxdegree
345 SUBROUTINE kg_dsatur(kg_env, graph, ncolors) argument
366 maxdegree = kg_env%maxdegree
369 IF (kg_env%maxdegree .EQ. 0) THEN
660 CALL kg_create_graph(kg_env, pairs, graph)
662 SELECT CASE (kg_env%coloring_method)
668 CALL kg_dsatur(kg_env, graph, ncolors)
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| H A D | kg_tnadd_mat.F | 81 SUBROUTINE build_tnadd_mat(kg_env, matrix_p, force, virial, calculate_forces, use_virial, & argument
84 TYPE(kg_environment_type), POINTER :: kg_env local
136 IF (ASSOCIATED(kg_env%tnadd_mat)) THEN
137 CALL dbcsr_deallocate_matrix_set(kg_env%tnadd_mat)
139 sac_kin => kg_env%sac_kin
140 atom_to_molecule => kg_env%atom_to_molecule
481 kg_env%tnadd_mat => matrix_kg
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| H A D | qs_environment_types.F | 303 TYPE(kg_environment_type), POINTER :: kg_env component
528 …mp2_env, kg_env, WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace…
648 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env local
682 IF (PRESENT(kg_env)) kg_env => qs_env%kg_env
944 NULLIFY (qs_env%kg_env)
1081 gcp_env, mp2_env, kg_env, force, & argument
1146 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env local
1168 IF (PRESENT(kg_env)) qs_env%kg_env => kg_env
1571 IF (ASSOCIATED(qs_env%kg_env)) THEN
1572 CALL kg_env_release(qs_env%kg_env)
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| H A D | response_solver.F | 333 TYPE(kg_environment_type), POINTER :: kg_env local
436 IF (qs_env%kg_env%tnadd_method == kg_tnadd_atomic) THEN
437 CALL get_qs_env(qs_env=qs_env, kg_env=kg_env, dbcsr_dist=dbcsr_dist)
439 CALL build_tnadd_mat(kg_env=kg_env, matrix_p=matrix_p, force=force, virial=virial, &
488 IF (qs_env%kg_env%tnadd_method == kg_tnadd_embed) THEN
489 CALL get_qs_env(qs_env, kg_env=kg_env)
600 IF (qs_env%kg_env%tnadd_method == kg_tnadd_embed) THEN
601 CALL get_qs_env(qs_env, kg_env=kg_env)
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| H A D | qs_core_hamiltonian.F | 175 TYPE(kg_environment_type), POINTER :: kg_env local
399 IF (qs_env%kg_env%tnadd_method == kg_tnadd_atomic) THEN
400 CALL get_qs_env(qs_env=qs_env, kg_env=kg_env, virial=virial, dbcsr_dist=dbcsr_dist)
402 CALL build_tnadd_mat(kg_env, matrix_p, force, virial, calculate_forces, use_virial, &
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| H A D | qs_linres_methods.F | 878 TYPE(kg_environment_type), POINTER :: kg_env local
1332 IF (qs_env%kg_env%tnadd_method == kg_tnadd_embed) THEN
1342 CALL get_qs_env(qs_env, kg_env=kg_env)
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| H A D | qs_environment.F | 433 CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
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