/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_integral_utils.F | 60 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) [all …]
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H A D | qs_interactions.F | 72 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) [all …]
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H A D | qs_kind_types.F | 255 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) [all …]
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H A D | qs_environment.F | 334 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) [all …]
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H A D | qs_subsys_types.F | 61 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
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H A D | pao_ml_descriptor.F | 55 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 [all …]
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H A D | population_analyses.F | 99 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) [all …]
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H A D | qs_subsys_methods.F | 86 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), &
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H A D | qs_basis_gradient.F | 99 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)
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H A D | qs_tddfpt2_stda_types.F | 128 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)
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H A D | qs_commutators.F | 68 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)
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H A D | qs_overlap.F | 210 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) [all …]
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H A D | pao_ml.F | 160 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, & [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_integral_utils.F | 60 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) [all …]
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H A D | qs_interactions.F | 78 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) [all …]
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H A D | qs_kind_types.F | 254 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) [all …]
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H A D | qs_environment.F | 325 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) [all …]
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H A D | qs_subsys_types.F | 61 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
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H A D | pao_ml_descriptor.F | 55 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 [all …]
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H A D | population_analyses.F | 99 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) [all …]
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H A D | qs_subsys_methods.F | 86 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), &
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H A D | qs_basis_gradient.F | 99 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)
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H A D | qs_commutators.F | 68 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)
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H A D | qs_gapw_densities.F | 70 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), &
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H A D | qs_overlap.F | 165 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) [all …]
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