Home
last modified time | relevance | path

Searched refs:ldsab (Results 1 – 25 of 25) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_overlap.F288 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 …]
H A Dqs_kinetic.F153 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))
H A Dcommutator_rkinetic.F78 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))
H A Dsap_kind_types.F289 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
H A Dcore_ppnl.F105 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
H A Dkg_tnadd_mat.F102 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))
H A Dcommutator_rpnl.F83 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)
H A Dcore_ae.F99 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))
H A Dqs_oce_methods.F370 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))
H A Dcore_ppl.F107 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))
H A Dxtb_coulomb.F817 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))
H A Dxtb_matrices.F124 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))
H A Dxas_methods.F1415 … 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))
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_overlap.F240 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 …]
H A Dqs_kinetic.F112 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))
H A Dcore_ppnl.F107 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 …]
H A Dcommutator_rpnl.F76 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)
H A Dcommutator_rkinetic.F78 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))
H A Dkg_tnadd_mat.F102 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))
H A Dcore_ae.F93 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))
H A Dcore_ppl.F104 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))
H A Dqs_oce_methods.F365 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))
H A Dxtb_coulomb.F817 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))
H A Dxas_methods.F1415 … 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))
H A Dxtb_matrices.F124 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))