Searched refs:nsgfk (Results 1 – 4 of 4) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_tensors.F | 871 nsgfj, nsgfk local
995 nset=kset, nsgf_set=nsgfk, npgf=npgfk)
998 max_nsgfk = MAX(max_nsgfk, MAXVAL(nsgfk))
1141 … npgf=npgfk, nset=nsetk, nsgf_set=nsgfk, pgf_radius=rpgf_k, set_radius=set_radius_k, &
1170 … max_contraction_k(kset) = MAXVAL((/(SUM(ABS(sphi_k(:, i))), i=sgfk, sgfk + nsgfk(kset) - 1)/))
1243 ALLOCATE (sijk_contr(nsgfj(jset), nsgfk(kset), nsgfi(iset)))
1246 ncoj, ncok, ncoi, nsgfj(jset), nsgfk(kset), &
1253 block_end_k = sgfk + nsgfk(kset) - 1
1266 ALLOCATE (sijk_contr(nsgfi(iset), nsgfj(jset), nsgfk(kset)))
1270 nsgfk(kset), cpp_buffer, ccp_buffer)
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| H A D | xas_tdp_kernel.F | 991 natom, ndo_mo, ndo_so, nsgfk, nspins local
1030 CALL get_gto_basis_set(ri_basis, nsgf=nsgfk)
1032 ri_blk_size = nsgfk
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_tensors.F | 822 nsgfj, nsgfk local
994 … npgf=npgfk, nset=nsetk, nsgf_set=nsgfk, pgf_radius=rpgf_k, set_radius=set_radius_k, &
1023 … max_contraction_k(kset) = MAXVAL((/(SUM(ABS(sphi_k(:, i))), i=sgfk, sgfk + nsgfk(kset) - 1)/))
1103 ALLOCATE (sijk_contr(nsgfj(jset), nsgfk(kset), nsgfi(iset)))
1106 ncoj, ncok, ncoi, nsgfj(jset), nsgfk(kset), nsgfi(iset))
1112 block_end_k = sgfk + nsgfk(kset) - 1
1125 ALLOCATE (sijk_contr(nsgfi(iset), nsgfj(jset), nsgfk(kset)))
1129 ncoi, ncoj, ncok, nsgfi(iset), nsgfj(jset), nsgfk(kset))
1135 block_end_k = sgfk + nsgfk(kset) - 1
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| H A D | xas_tdp_kernel.F | 937 natom, ndo_mo, ndo_so, nsgfk, nspins local
978 CALL get_gto_basis_set(ri_basis, nsgf=nsgfk)
980 ri_blk_size = nsgfk
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