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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_integral_utils.F60 CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
87 lda = get_memory_usage_a(qs_kind_set, basis_type_a)
88 ldb = get_memory_usage_a(qs_kind_set, basis_type_b)
113 lda = get_memory_usage_a(qs_kind_set, basis_type_a)
114 ldb = get_memory_usage_a(qs_kind_set, basis_type_b)
115 ldc = get_memory_usage_a(qs_kind_set, basis_type_c)
142 lda = get_memory_usage_a(qs_kind_set, basis_type_a)
143 ldb = get_memory_usage_a(qs_kind_set, basis_type_b)
144 ldc = get_memory_usage_a(qs_kind_set, basis_type_c)
172 DO ikind = 1, SIZE(qs_kind_set)
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H A Dqs_interactions.F72 SUBROUTINE init_interaction_radii(qs_control, qs_kind_set) argument
75 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
110 nkind = SIZE(qs_kind_set)
125 CALL get_qs_kind(qs_kind_set(ikind), soft_basis_set=soft_basis)
126 CALL get_qs_kind(qs_kind_set(ikind), &
465 nkind = SIZE(qs_kind_set)
469 qs_kind => qs_kind_set(ikind)
579 CALL get_qs_kind(qs_kind_set(ikind), &
647 nkind = SIZE(qs_kind_set)
915 nkind = SIZE(qs_kind_set)
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H A Dqs_kind_types.F255 IF (ASSOCIATED(qs_kind_set)) THEN
257 nkind = SIZE(qs_kind_set)
345 DEALLOCATE (qs_kind_set)
881 nkind = SIZE(qs_kind_set)
1223 DO ikind = 1, SIZE(qs_kind_set)
1264 nkind = SIZE(qs_kind_set)
1336 nlcc = has_nlcc(qs_kind_set)
1338 nkind = SIZE(qs_kind_set)
2482 ALLOCATE (qs_kind_set(nkind))
2557 nkind = SIZE(qs_kind_set)
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H A Dqs_environment.F334 qs_kind_set=qs_kind_set, &
586 qs_kind_set=qs_kind_set, &
677 qs_kind => qs_kind_set(ikind)
756 qs_kind => qs_kind_set(ikind)
785 qs_kind => qs_kind_set(ikind)
803 qs_kind => qs_kind_set(ikind)
823 qs_kind => qs_kind_set(ikind)
880 qs_kind => qs_kind_set(ikind)
921 CALL init_qs_kind_set(qs_kind_set)
942 qs_kind => qs_kind_set(ikind)
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H A Dqs_subsys_types.F61 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set => Null() component
103 IF (ASSOCIATED(subsys%qs_kind_set)) &
104 CALL deallocate_qs_kind_set(subsys%qs_kind_set)
158 qs_kind_set, cp_subsys, nelectron_total, nelectron_spin) argument
190 POINTER :: qs_kind_set local
228 IF (PRESENT(qs_kind_set)) qs_kind_set => subsys%qs_kind_set
252 qs_kind_set, nelectron_total, nelectron_spin) argument
262 POINTER :: qs_kind_set local
290 IF (PRESENT(qs_kind_set)) subsys%qs_kind_set => qs_kind_set
H A Dpao_ml_descriptor.F55 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
96 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
138 CALL get_qs_kind(qs_kind_set(jkind), pao_descriptors=pao_descriptors)
168 CALL get_qs_kind(qs_kind_set(jkind), pao_descriptors=pao_descriptors)
197 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
221 CALL get_qs_kind(qs_kind_set(ikind), pao_descriptors=ipao_descriptors)
271 CALL get_qs_kind(qs_kind_set(jkind), pao_descriptors=jpao_descriptors)
273 CALL get_qs_kind(qs_kind_set(kkind), pao_descriptors=kpao_descriptors)
324 CALL get_qs_kind(qs_kind_set(jkind), pao_descriptors=jpao_descriptors)
375 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
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H A Dpopulation_analyses.F99 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
106 NULLIFY (qs_kind_set)
126 qs_kind_set=qs_kind_set, &
135 CPASSERT(ASSOCIATED(qs_kind_set))
154 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
273 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
279 NULLIFY (qs_kind_set)
295 qs_kind_set=qs_kind_set, &
302 CPASSERT(ASSOCIATED(qs_kind_set))
312 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
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H A Dqs_subsys_methods.F86 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
89 …NULLIFY (atomic_kind_set, qs_kind_set, cell_section, kind_section, my_cell, my_cell_ref, my_cp_sub…
129 CALL create_qs_kind_set(qs_kind_set, atomic_kind_set, kind_section, &
133 qs_kind_set)
141 qs_kind_set=qs_kind_set)
159 SUBROUTINE num_ao_el_per_molecule(molecule_kind_set, qs_kind_set) argument
162 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
203 CALL get_qs_kind(qs_kind_set(ikind), &
213 qs_kind=qs_kind_set(ikind), &
H A Dqs_basis_gradient.F99 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
170 CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set)
174 CALL get_qs_kind(qs_kind_set(ikind), floating=floating)
204 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
208 CALL get_qs_env(qs_env, scf_env=scf_env, particle_set=particle_set, qs_kind_set=qs_kind_set)
214 CALL get_qs_kind(qs_kind_set(ikind), floating=floating)
243 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
251 CALL get_qs_env(qs_env, scf_env=scf_env, particle_set=particle_set, qs_kind_set=qs_kind_set)
257 CALL get_qs_kind(qs_kind_set(ikind), floating=floating)
H A Dqs_tddfpt2_stda_types.F128 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
138 NULLIFY (atomic_kind_set, qs_kind_set) !get element symbol and atomic number
139 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
140 nkind = SIZE(qs_kind_set)
166 qs_kind => qs_kind_set(ikind)
191 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
203 CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set)
204 nkind = SIZE(qs_kind_set)
H A Dqs_commutators.F68 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
75 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, dft_control=dft_control)
89 CALL build_com_tr_matrix(matrix_hr, qs_kind_set, "ORB", sab_orb)
90 CALL build_com_rpnl(matrix_hr, qs_kind_set, sab_orb, sap_ppnl, eps_ppnl)
H A Dqs_overlap.F210 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
238 qs_kind_set=qs_kind_set, &
242 nkind = SIZE(qs_kind_set)
288 ldsab = get_memory_usage(qs_kind_set, basis_type_a, basis_type_b)
603 qs_kind_set=qs_kind_set, &
610 nkind = SIZE(qs_kind_set)
820 NULLIFY (qs_kind_set)
821 CALL get_ks_env(ks_env=ks_env, qs_kind_set=qs_kind_set)
823 nkind = SIZE(qs_kind_set)
1010 qs_kind_set=qs_kind_set, dbcsr_dist=dbcsr_dist)
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H A Dpao_ml.F160 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
205 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
225 qs_kind_set, &
299 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
302 CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set)
522 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
531 qs_kind_set=qs_kind_set, &
549 qs_kind_set, &
651 qs_kind_set=qs_kind_set)
666 qs_kind_set, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_integral_utils.F60 CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
87 lda = get_memory_usage_a(qs_kind_set, basis_type_a)
88 ldb = get_memory_usage_a(qs_kind_set, basis_type_b)
113 lda = get_memory_usage_a(qs_kind_set, basis_type_a)
114 ldb = get_memory_usage_a(qs_kind_set, basis_type_b)
115 ldc = get_memory_usage_a(qs_kind_set, basis_type_c)
142 lda = get_memory_usage_a(qs_kind_set, basis_type_a)
143 ldb = get_memory_usage_a(qs_kind_set, basis_type_b)
144 ldc = get_memory_usage_a(qs_kind_set, basis_type_c)
172 DO ikind = 1, SIZE(qs_kind_set)
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H A Dqs_interactions.F78 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
114 CALL get_qs_kind_set(qs_kind_set, maxnset=maxnset)
130 CALL get_qs_kind(qs_kind_set(ikind), soft_basis_set=soft_basis)
131 CALL get_qs_kind(qs_kind_set(ikind), &
455 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
468 nkind = SIZE(qs_kind_set)
472 qs_kind => qs_kind_set(ikind)
582 CALL get_qs_kind(qs_kind_set(ikind), &
650 nkind = SIZE(qs_kind_set)
918 nkind = SIZE(qs_kind_set)
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H A Dqs_kind_types.F254 IF (ASSOCIATED(qs_kind_set)) THEN
256 nkind = SIZE(qs_kind_set)
343 DEALLOCATE (qs_kind_set)
876 nkind = SIZE(qs_kind_set)
1201 DO ikind = 1, SIZE(qs_kind_set)
1235 nkind = SIZE(qs_kind_set)
1305 nlcc = has_nlcc(qs_kind_set)
1307 nkind = SIZE(qs_kind_set)
2495 ALLOCATE (qs_kind_set(nkind))
2570 nkind = SIZE(qs_kind_set)
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H A Dqs_environment.F325 qs_kind_set=qs_kind_set, &
566 qs_kind_set=qs_kind_set, &
657 qs_kind => qs_kind_set(ikind)
736 qs_kind => qs_kind_set(ikind)
765 qs_kind => qs_kind_set(ikind)
783 qs_kind => qs_kind_set(ikind)
801 qs_kind => qs_kind_set(ikind)
842 CALL init_qs_kind_set(qs_kind_set)
863 qs_kind => qs_kind_set(ikind)
985 CALL init_gapw_nlcc(qs_kind_set)
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H A Dqs_subsys_types.F61 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set => Null() component
103 IF (ASSOCIATED(subsys%qs_kind_set)) &
104 CALL deallocate_qs_kind_set(subsys%qs_kind_set)
158 qs_kind_set, cp_subsys, nelectron_total, nelectron_spin) argument
190 POINTER :: qs_kind_set local
228 IF (PRESENT(qs_kind_set)) qs_kind_set => subsys%qs_kind_set
252 qs_kind_set, nelectron_total, nelectron_spin) argument
262 POINTER :: qs_kind_set local
290 IF (PRESENT(qs_kind_set)) subsys%qs_kind_set => qs_kind_set
H A Dpao_ml_descriptor.F55 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
96 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
138 CALL get_qs_kind(qs_kind_set(jkind), pao_descriptors=pao_descriptors)
168 CALL get_qs_kind(qs_kind_set(jkind), pao_descriptors=pao_descriptors)
197 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
221 CALL get_qs_kind(qs_kind_set(ikind), pao_descriptors=ipao_descriptors)
271 CALL get_qs_kind(qs_kind_set(jkind), pao_descriptors=jpao_descriptors)
273 CALL get_qs_kind(qs_kind_set(kkind), pao_descriptors=kpao_descriptors)
324 CALL get_qs_kind(qs_kind_set(jkind), pao_descriptors=jpao_descriptors)
375 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
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H A Dpopulation_analyses.F99 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
106 NULLIFY (qs_kind_set)
126 qs_kind_set=qs_kind_set, &
135 CPASSERT(ASSOCIATED(qs_kind_set))
154 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
273 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
279 NULLIFY (qs_kind_set)
295 qs_kind_set=qs_kind_set, &
302 CPASSERT(ASSOCIATED(qs_kind_set))
312 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
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H A Dqs_subsys_methods.F86 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
89 …NULLIFY (atomic_kind_set, qs_kind_set, cell_section, kind_section, my_cell, my_cell_ref, my_cp_sub…
129 CALL create_qs_kind_set(qs_kind_set, atomic_kind_set, kind_section, &
133 qs_kind_set)
141 qs_kind_set=qs_kind_set)
159 SUBROUTINE num_ao_el_per_molecule(molecule_kind_set, qs_kind_set) argument
162 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
203 CALL get_qs_kind(qs_kind_set(ikind), &
213 qs_kind=qs_kind_set(ikind), &
H A Dqs_basis_gradient.F99 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
170 CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set)
174 CALL get_qs_kind(qs_kind_set(ikind), floating=floating)
204 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
208 CALL get_qs_env(qs_env, scf_env=scf_env, particle_set=particle_set, qs_kind_set=qs_kind_set)
214 CALL get_qs_kind(qs_kind_set(ikind), floating=floating)
243 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
251 CALL get_qs_env(qs_env, scf_env=scf_env, particle_set=particle_set, qs_kind_set=qs_kind_set)
257 CALL get_qs_kind(qs_kind_set(ikind), floating=floating)
H A Dqs_commutators.F68 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
75 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, dft_control=dft_control)
89 CALL build_com_tr_matrix(matrix_hr, qs_kind_set, "ORB", sab_orb)
90 CALL build_com_rpnl(matrix_hr, qs_kind_set, sab_orb, sap_ppnl, eps_ppnl)
H A Dqs_gapw_densities.F70 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
78 NULLIFY (qs_kind_set)
98 qs_kind_set=qs_kind_set, &
124 CALL get_qs_kind(qs_kind_set(ikind), grid_atom=grid_atom, &
129 CALL calculate_rho_atom(para_env, rho_atom_set, qs_kind_set(ikind), &
135 … atom_list, grid_atom, paw_atom, natom, ikind, qs_kind_set(ikind), &
H A Dqs_overlap.F165 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set local
189 qs_kind_set=qs_kind_set, &
193 nkind = SIZE(qs_kind_set)
240 ldsab = get_memory_usage(qs_kind_set, basis_type_a, basis_type_b)
512 qs_kind_set=qs_kind_set, &
519 nkind = SIZE(qs_kind_set)
714 NULLIFY (qs_kind_set)
715 CALL get_ks_env(ks_env=ks_env, qs_kind_set=qs_kind_set)
717 nkind = SIZE(qs_kind_set)
886 qs_kind_set=qs_kind_set, dbcsr_dist=dbcsr_dist)
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