/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | hartree_local_methods.F | 226 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list local 338 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm)) 409 max_s_harm, llmax, cg_list, cg_n_list, & 418 DEALLOCATE (cg_list, cg_n_list) 616 max_s_harm, llmax, cg_list, cg_n_list, & argument 624 INTEGER, DIMENSION(:) :: cg_n_list local 658 max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local) 668 DO icg = 1, cg_n_list(iso) 690 DO icg = 1, cg_n_list(iso)
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H A D | qs_electric_field_gradient.F | 436 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list local 474 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm)) 481 max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local) 513 DO icg = 1, cg_n_list(iso) 542 DO icg = 1, cg_n_list(iso) 565 DEALLOCATE (cg_list, cg_n_list)
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H A D | qs_rho0_methods.F | 94 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list local 114 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm)) 124 max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local) 136 DO icg = 1, cg_n_list(iso) 157 DEALLOCATE (cg_list, cg_n_list)
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H A D | qs_vxc_atom.F | 1015 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list local 1052 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm)) 1116 DO icg = 1, cg_n_list(iso) 1158 DEALLOCATE (cg_list, cg_n_list) 1189 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list, dcg_n_list local 1230 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), & 1350 DO icg = 1, cg_n_list(iso) 1424 DEALLOCATE (cg_list, cg_n_list, dcg_list, dcg_n_list) 1451 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list, dcg_n_list local 1561 DO icg = 1, cg_n_list(iso) [all …]
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H A D | qs_rho0_ggrid.F | 355 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list local 549 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm)) 631 … max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local) 638 DO icg = 1, cg_n_list(iso) 695 DEALLOCATE (cg_list, cg_n_list)
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H A D | qs_rho_atom_methods.F | 120 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list, dacg_n_list, dbcg_n_list local 173 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), & 196 … max_s_harm, lmax_expansion, cg_list, cg_n_list, max_iso_not0_local) 272 DO icg = 1, cg_n_list(iso) 313 DO icg = 1, cg_n_list(iso) 452 DEALLOCATE (cg_list, cg_n_list, dacg_list, dacg_n_list, dbcg_list, dbcg_n_list)
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H A D | qs_linres_atom_current.F | 649 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list, dacg_n_list local 754 cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), & 788 … max_s_harm, lmax_expansion, cg_list, cg_n_list, max_iso_not0_local) 956 DO icg = 1, cg_n_list(iso) 1171 cg_list, cg_n_list, dacg_list, dacg_n_list)
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H A D | xas_tdp_atom.F | 3063 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list local 3098 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm)) 3109 max_s_harm, lmax(iset1) + lmax(iset2), cg_list, cg_n_list, & 3146 DO icg = 1, cg_n_list(iso)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | hartree_local_methods.F | 223 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list local 350 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm)) 421 max_s_harm, llmax, cg_list, cg_n_list, & 430 DEALLOCATE (cg_list, cg_n_list) 628 max_s_harm, llmax, cg_list, cg_n_list, & argument 636 INTEGER, DIMENSION(:) :: cg_n_list local 670 max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local) 680 DO icg = 1, cg_n_list(iso) 702 DO icg = 1, cg_n_list(iso)
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H A D | qs_electric_field_gradient.F | 436 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list local 474 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm)) 481 max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local) 513 DO icg = 1, cg_n_list(iso) 542 DO icg = 1, cg_n_list(iso) 565 DEALLOCATE (cg_list, cg_n_list)
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H A D | qs_rho0_methods.F | 96 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list local 116 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm)) 126 max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local) 138 DO icg = 1, cg_n_list(iso) 159 DEALLOCATE (cg_list, cg_n_list)
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H A D | qs_vxc_atom.F | 998 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list local 1035 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm)) 1099 DO icg = 1, cg_n_list(iso) 1141 DEALLOCATE (cg_list, cg_n_list) 1172 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list, dcg_n_list local 1213 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), & 1333 DO icg = 1, cg_n_list(iso) 1407 DEALLOCATE (cg_list, cg_n_list, dcg_list, dcg_n_list) 1434 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list, dcg_n_list local 1544 DO icg = 1, cg_n_list(iso) [all …]
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H A D | qs_rho0_ggrid.F | 369 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list local 561 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm)) 644 … max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local) 651 DO icg = 1, cg_n_list(iso) 708 DEALLOCATE (cg_list, cg_n_list)
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H A D | qs_rho_atom_methods.F | 123 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list, dacg_n_list, dbcg_n_list local 175 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), & 198 … max_s_harm, lmax_expansion, cg_list, cg_n_list, max_iso_not0_local) 274 DO icg = 1, cg_n_list(iso) 315 DO icg = 1, cg_n_list(iso) 454 DEALLOCATE (cg_list, cg_n_list, dacg_list, dacg_n_list, dbcg_list, dbcg_n_list)
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H A D | qs_linres_atom_current.F | 649 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list, dacg_n_list local 754 cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), & 788 … max_s_harm, lmax_expansion, cg_list, cg_n_list, max_iso_not0_local) 956 DO icg = 1, cg_n_list(iso) 1171 cg_list, cg_n_list, dacg_list, dacg_n_list)
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H A D | xas_tdp_atom.F | 3002 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list local 3038 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm)) 3049 max_s_harm, lmax(iset1) + lmax(iset2), cg_list, cg_n_list, & 3086 DO icg = 1, cg_n_list(iso)
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