/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_overlap.F | 288 ldsab = get_memory_usage(qs_kind_set, basis_type_a, basis_type_b) 324 ALLOCATE (oint(ldsab, ldsab, maxder), owork(ldsab, ldsab)) 325 IF (do_forces) ALLOCATE (pmat(ldsab, ldsab)) 616 ldsab = 0 620 ldsab = MAX(m1, m2, ldsab) 623 ldsab = MAX(m1, m2, ldsab) 645 ALLOCATE (oint(ldsab, ldsab, 1), owork(ldsab, ldsab)) 797 jatom, jkind, jset, ldsab, n1, n2, & local 838 ldsab = get_memory_usage(qs_kind_set, basis_type_a, basis_type_b) 855 ALLOCATE (sab(ldsab, ldsab), pab(ldsab, ldsab)) [all …]
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H A D | qs_kinetic.F | 153 irow, iset, jatom, jkind, jset, ldsab, & local 251 ldsab = get_memory_usage(qs_kind_set, basis_type) 274 ALLOCATE (kab(ldsab, ldsab), qab(ldsab, ldsab)) 276 ALLOCATE (dab(ldsab, ldsab, 3), pab(ldsab, ldsab))
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H A D | commutator_rkinetic.F | 78 iset, jatom, jkind, jset, ldsab, ltab, & local 111 ldsab = get_memory_usage(qs_kind_set, basis_type) 130 ALLOCATE (kab(ldsab, ldsab, 3), qab(ldsab, ldsab))
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H A D | sap_kind_types.F | 289 l, lc_max, lc_min, ldai, ldsab, lppnl, maxco, maxder, maxl, maxlgto, maxlppnl, maxppnl, & local 345 ldsab = MAX(maxco, ncoset(maxlppnl), maxsgf, maxppnl) 418 ALLOCATE (sab(ldsab, ldsab*maxder), work(ldsab, ldsab*maxder)) 538 first_col = i*ldsab 548 first_col = (i - 1)*ldsab 559 first_col = (i - 1)*ldsab + 1 585 first_col = i*ldsab 594 first_col = (i - 1)*ldsab + 1
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H A D | core_ppnl.F | 105 ldsab, lppnl, maxco, maxder, maxl, maxlgto, maxlppnl, maxppnl, maxsgf, na, natom, nb, & local 187 ldsab = MAX(maxco, ncoset(maxlppnl), maxsgf, maxppnl) 265 ALLOCATE (sab(ldsab, ldsab*maxder), work(ldsab, ldsab*maxder)) 367 first_col = (i - 1)*ldsab 379 first_col = (i - 1)*ldsab + 1 400 first_col = (i - 1)*ldsab + 1
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H A D | kg_tnadd_mat.F | 102 iset, jatom, jkind, jmol, jset, katom, kkind, kmol, last_iatom, last_jatom, ldai, ldsab, & local 170 ldsab = MAX(maxco, ncoset(maxpol), maxsgf, maxpol) 228 ALLOCATE (hab(ldsab, ldsab, maxnset, maxnset), work(ldsab, ldsab*maxder))
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H A D | commutator_rpnl.F | 83 jkind, jneighbor, kac, katom, kbc, kkind, l, lc_max, lc_min, ldai, ldsab, lppnl, maxco, & local 129 ldsab = MAX(maxco, ncoset(maxlppnl), maxsgf, maxppnl) 181 ALLOCATE (sab(ldsab, ldsab, maxder), work(ldsab, ldsab, maxder)) 273 CALL dgemm("N", "N", ncoa, nprjc, ncoc, 1.0_dp, sab(1, 1, i), ldsab, & 274 cprj(1, prjc), SIZE(cprj, 1), 0.0_dp, work(1, 1, i), ldsab) 281 work(1, 1, i), ldsab, 0.0_dp, clist%acint(sgfa, 1, i), nsgfa)
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H A D | core_ae.F | 99 kkind, ldai, ldsab, maxco, maxl, maxnset, maxsgf, mepos, na_plus, natom, nb_plus, ncoa, & local 174 ldsab = MAX(maxco, maxsgf) 213 ALLOCATE (hab(ldsab, ldsab, maxnset*maxnset), work(ldsab, ldsab))
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H A D | qs_oce_methods.F | 370 INTEGER :: atom_a, atom_b, handle, i, iac, ikind, ilist, jkind, jneighbor, ldai, ldsab, & local 457 ldsab = MAX(maxco, ncoset(maxlprj), maxsgf, maxprj) 469 ALLOCATE (sab(ldsab, ldsab*maxder), work(ldsab, ldsab*maxder))
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H A D | core_ppl.F | 107 katom, kkind, ldai, ldsab, maxco, maxder, maxl, maxlgto, maxlppl, maxnset, maxsgf, mepos, & local 179 ldsab = MAX(maxco, ncoset(maxlppl), maxsgf, maxlppl) 236 ALLOCATE (hab(ldsab, ldsab, maxnset, maxnset), work(ldsab, ldsab*maxder))
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H A D | xtb_coulomb.F | 817 INTEGER :: handle, i, iac, iatom, ikind, ilist, iset, jatom, jkind, jneighbor, jset, ldsab, & local 935 ldsab = get_memory_usage(qs_kind_set, "ORB", "ORB") 936 ALLOCATE (oint(ldsab, ldsab, 4), owork(ldsab, ldsab))
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H A D | xtb_matrices.F | 124 iset, iw, j, jatom, jkind, jset, katom, kkind, la, lb, ldsab, lmaxa, lmaxb, maxder, maxs, & local 536 ldsab = get_memory_usage(qs_kind_set, "ORB", "ORB") 537 ALLOCATE (oint(ldsab, ldsab, maxder), owork(ldsab, ldsab))
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H A D | xas_methods.F | 1415 … INTEGER :: iset, jset, ldsab, maxcoa, maxcob, maxl, & local 1444 ldsab = MAX(maxcoa, maxcob, nsgfa, nsgfb) 1447 ALLOCATE (sab(ldsab, ldsab)) 1448 ALLOCATE (work(ldsab, ldsab))
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_overlap.F | 240 ldsab = get_memory_usage(qs_kind_set, basis_type_a, basis_type_b) 270 ALLOCATE (oint(ldsab, ldsab, maxder), owork(ldsab, ldsab)) 271 IF (do_forces) ALLOCATE (pmat(ldsab, ldsab)) 528 ldsab = 0 532 ldsab = MAX(m1, m2, ldsab) 535 ldsab = MAX(m1, m2, ldsab) 553 ALLOCATE (oint(ldsab, ldsab, 1), owork(ldsab, ldsab)) 692 ldsab, n1, n2, ncoa, ncob, nder, nkind, nseta, nsetb, sgfa, sgfb local 728 ldsab = get_memory_usage(qs_kind_set, basis_type_a, basis_type_b) 729 ALLOCATE (sab(ldsab, ldsab), pab(ldsab, ldsab)) [all …]
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H A D | qs_kinetic.F | 112 ldsab, mepos, natom, ncoa, ncob, nimg, nkind, nseta, nsetb, nthread, sgfa, sgfb local 202 ldsab = get_memory_usage(qs_kind_set, basis_type) 221 ALLOCATE (kab(ldsab, ldsab), qab(ldsab, ldsab)) 223 ALLOCATE (dab(ldsab, ldsab, 3), pab(ldsab, ldsab))
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H A D | core_ppnl.F | 107 lc_max, lc_min, ldai, ldsab, lppnl, maxco, maxder, maxl, maxlgto, maxlppnl, maxppnl, & local 186 ldsab = MAX(maxco, ncoset(maxlppnl), maxsgf, maxppnl) 234 ALLOCATE (sab(ldsab, ldsab*maxder), work(ldsab, ldsab*maxder)) 344 first_col = (i - 1)*ldsab 346 … cprj(1, prjc), SIZE(cprj, 1), 0.0_dp, work(1, first_col + prjc), ldsab) 351 first_col = (i - 1)*ldsab + 1 354 work(1, first_col), ldsab, 0.0_dp, clist%acint(sgfa, 1, i), nsgfa) 365 first_col = (i - 1)*ldsab + 1 367 CALL dgemm("N", "N", ncoa, nppnl, nprjc, 1.0_dp, sab(1, first_col), ldsab, & 368 cprj(1, 1), SIZE(cprj, 1), 0.0_dp, work(1, 1), ldsab) [all …]
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H A D | commutator_rpnl.F | 76 jkind, jneighbor, kac, katom, kbc, kkind, l, lc_max, lc_min, ldai, ldsab, lppnl, maxco, & local 122 ldsab = MAX(maxco, ncoset(maxlppnl), maxsgf, maxppnl) 174 ALLOCATE (sab(ldsab, ldsab, maxder), work(ldsab, ldsab, maxder)) 266 CALL dgemm("N", "N", ncoa, nprjc, ncoc, 1.0_dp, sab(1, 1, i), ldsab, & 267 cprj(1, prjc), SIZE(cprj, 1), 0.0_dp, work(1, 1, i), ldsab) 274 work(1, 1, i), ldsab, 0.0_dp, clist%acint(sgfa, 1, i), nsgfa)
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H A D | commutator_rkinetic.F | 78 iset, jatom, jkind, jset, ldsab, ltab, & local 111 ldsab = get_memory_usage(qs_kind_set, basis_type) 130 ALLOCATE (kab(ldsab, ldsab, 3), qab(ldsab, ldsab))
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H A D | kg_tnadd_mat.F | 102 iset, jatom, jkind, jmol, jset, katom, kkind, kmol, last_iatom, last_jatom, ldai, ldsab, & local 170 ldsab = MAX(maxco, ncoset(maxpol), maxsgf, maxpol) 228 ALLOCATE (hab(ldsab, ldsab, maxnset, maxnset), work(ldsab, ldsab*maxder))
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H A D | core_ae.F | 93 jatom, jkind, jset, katom, kkind, ldai, ldsab, maxco, maxder, maxl, maxnset, maxsgf, & local 154 ldsab = MAX(maxco, maxsgf) 156 ALLOCATE (hab(ldsab, ldsab, maxnset*maxnset), work(ldsab, ldsab))
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H A D | core_ppl.F | 104 jatom, jkind, jset, katom, kkind, ldai, ldsab, maxco, maxder, maxl, maxlgto, maxlppl, & local 169 ldsab = MAX(maxco, ncoset(maxlppl), maxsgf, maxlppl) 216 ALLOCATE (hab(ldsab, ldsab, maxnset, maxnset), work(ldsab, ldsab*maxder))
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H A D | qs_oce_methods.F | 365 INTEGER :: atom_a, atom_b, handle, i, iac, ikind, ilist, jkind, jneighbor, ldai, ldsab, & local 411 ldsab = MAX(maxco, ncoset(maxlprj), maxsgf, maxprj) 413 ALLOCATE (sab(ldsab, ldsab*maxder), work(ldsab, ldsab*maxder))
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H A D | xtb_coulomb.F | 817 INTEGER :: handle, i, iac, iatom, ikind, ilist, iset, jatom, jkind, jneighbor, jset, ldsab, & local 935 ldsab = get_memory_usage(qs_kind_set, "ORB", "ORB") 936 ALLOCATE (oint(ldsab, ldsab, 4), owork(ldsab, ldsab))
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H A D | xas_methods.F | 1415 … INTEGER :: iset, jset, ldsab, maxcoa, maxcob, maxl, & local 1444 ldsab = MAX(maxcoa, maxcob, nsgfa, nsgfb) 1447 ALLOCATE (sab(ldsab, ldsab)) 1448 ALLOCATE (work(ldsab, ldsab))
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H A D | xtb_matrices.F | 124 iset, iw, j, jatom, jkind, jset, katom, kkind, la, lb, ldsab, lmaxa, lmaxb, maxder, maxs, & local 535 ldsab = get_memory_usage(qs_kind_set, "ORB", "ORB") 536 ALLOCATE (oint(ldsab, ldsab, maxder), owork(ldsab, ldsab))
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