/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-hfx-block/ |
H A D | H2-block-01.inp | 60 &KIND H01 ! nsgf 1 71 &KIND H02 ! nsgf 2 82 &KIND H03 ! nsgf 3 93 &KIND H04 ! nsgf 4 104 &KIND H05 !nsgf 5 115 &KIND H06 ! nsgf 6 126 &KIND H07 ! nsgf 7 137 &KIND H08 ! nsgf 9 148 &KIND H09 ! nsgf 10 159 &KIND H10 ! nsgf 11 [all …]
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H A D | H2-block-02.inp | 55 &KIND H01 ! nsgf 1 66 &KIND H02 ! nsgf 2 77 &KIND H03 ! nsgf 3 88 &KIND H04 ! nsgf 4 99 &KIND H05 !nsgf 5 110 &KIND H06 ! nsgf 6 121 &KIND H07 ! nsgf 7 132 &KIND H08 ! nsgf 9 143 &KIND H09 ! nsgf 10 154 &KIND H10 ! nsgf 11 [all …]
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H A D | H2-block-04.inp | 55 &KIND H01 ! nsgf 1 66 &KIND H02 ! nsgf 2 77 &KIND H03 ! nsgf 3 88 &KIND H04 ! nsgf 4 99 &KIND H05 !nsgf 5 110 &KIND H06 ! nsgf 6 121 &KIND H07 ! nsgf 7 132 &KIND H08 ! nsgf 9 143 &KIND H09 ! nsgf 10 154 &KIND H10 ! nsgf 11 [all …]
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H A D | H2-block-03.inp | 55 &KIND H01 ! nsgf 1 66 &KIND H02 ! nsgf 2 77 &KIND H03 ! nsgf 3 88 &KIND H04 ! nsgf 4 99 &KIND H05 !nsgf 5 110 &KIND H06 ! nsgf 6 121 &KIND H07 ! nsgf 7 132 &KIND H08 ! nsgf 9 143 &KIND H09 ! nsgf 10 154 &KIND H10 ! nsgf 11 [all …]
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H A D | H2-block-05.inp | 55 &KIND H01 ! nsgf 1 66 &KIND H02 ! nsgf 2 77 &KIND H03 ! nsgf 3 88 &KIND H04 ! nsgf 4 99 &KIND H05 !nsgf 5 110 &KIND H06 ! nsgf 6 121 &KIND H07 ! nsgf 7 132 &KIND H08 ! nsgf 9 143 &KIND H09 ! nsgf 10 154 &KIND H10 ! nsgf 11 [all …]
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H A D | H2-block-06.inp | 60 &KIND H01 ! nsgf 1 71 &KIND H02 ! nsgf 2 82 &KIND H03 ! nsgf 3 93 &KIND H04 ! nsgf 4 104 &KIND H05 !nsgf 5 115 &KIND H06 ! nsgf 6 126 &KIND H07 ! nsgf 7 137 &KIND H08 ! nsgf 9 148 &KIND H09 ! nsgf 10 159 &KIND H10 ! nsgf 11 [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-hfx-block/ |
H A D | H2-block-03.inp | 55 &KIND H01 ! nsgf 1 66 &KIND H02 ! nsgf 2 77 &KIND H03 ! nsgf 3 88 &KIND H04 ! nsgf 4 99 &KIND H05 !nsgf 5 110 &KIND H06 ! nsgf 6 121 &KIND H07 ! nsgf 7 132 &KIND H08 ! nsgf 9 143 &KIND H09 ! nsgf 10 154 &KIND H10 ! nsgf 11 [all …]
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H A D | H2-block-04.inp | 55 &KIND H01 ! nsgf 1 66 &KIND H02 ! nsgf 2 77 &KIND H03 ! nsgf 3 88 &KIND H04 ! nsgf 4 99 &KIND H05 !nsgf 5 110 &KIND H06 ! nsgf 6 121 &KIND H07 ! nsgf 7 132 &KIND H08 ! nsgf 9 143 &KIND H09 ! nsgf 10 154 &KIND H10 ! nsgf 11 [all …]
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H A D | H2-block-06.inp | 60 &KIND H01 ! nsgf 1 71 &KIND H02 ! nsgf 2 82 &KIND H03 ! nsgf 3 93 &KIND H04 ! nsgf 4 104 &KIND H05 !nsgf 5 115 &KIND H06 ! nsgf 6 126 &KIND H07 ! nsgf 7 137 &KIND H08 ! nsgf 9 148 &KIND H09 ! nsgf 10 159 &KIND H10 ! nsgf 11 [all …]
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H A D | H2-block-01.inp | 60 &KIND H01 ! nsgf 1 71 &KIND H02 ! nsgf 2 82 &KIND H03 ! nsgf 3 93 &KIND H04 ! nsgf 4 104 &KIND H05 !nsgf 5 115 &KIND H06 ! nsgf 6 126 &KIND H07 ! nsgf 7 137 &KIND H08 ! nsgf 9 148 &KIND H09 ! nsgf 10 159 &KIND H10 ! nsgf 11 [all …]
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H A D | H2-block-05.inp | 55 &KIND H01 ! nsgf 1 66 &KIND H02 ! nsgf 2 77 &KIND H03 ! nsgf 3 88 &KIND H04 ! nsgf 4 99 &KIND H05 !nsgf 5 110 &KIND H06 ! nsgf 6 121 &KIND H07 ! nsgf 7 132 &KIND H08 ! nsgf 9 143 &KIND H09 ! nsgf 10 154 &KIND H10 ! nsgf 11 [all …]
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H A D | H2-block-02.inp | 55 &KIND H01 ! nsgf 1 66 &KIND H02 ! nsgf 2 77 &KIND H03 ! nsgf 3 88 &KIND H04 ! nsgf 4 99 &KIND H05 !nsgf 5 110 &KIND H06 ! nsgf 6 121 &KIND H07 ! nsgf 7 132 &KIND H08 ! nsgf 9 143 &KIND H09 ! nsgf 10 154 &KIND H10 ! nsgf 11 [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | aux_basis_set.F | 156 nsgf = 0 168 nsgf = nsgf + nso(lshell) 176 aux_basis%nsgf = nsgf 181 ALLOCATE (aux_basis%m(nsgf)) 183 ALLOCATE (aux_basis%sgf_symbol(nsgf)) 186 nsgf = 0 202 nsgf = nsgf + 1 203 aux_basis%m(nsgf) = m 204 aux_basis%sgf_symbol(nsgf) = & 220 ALLOCATE (aux_basis%sphi(maxco, nsgf)) [all …]
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H A D | soft_basis_set.F | 68 maxpgf_s, maxshell, maxshell_s, ncgf, nset, nset_s, nsgf local 231 nsgf = 0 244 nsgf = nsgf + nso(lshell) 245 soft_basis%last_sgf(ishell, iset) = nsgf 252 soft_basis%nsgf = nsgf 260 CALL reallocate(soft_basis%m, 1, nsgf) 263 ALLOCATE (soft_basis%sgf_symbol(nsgf)) 266 nsgf = 0 282 nsgf = nsgf + 1 283 soft_basis%m(nsgf) = m [all …]
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H A D | basis_set_types.F | 273 bout%nsgf = bin%nsgf 276 nsgf = bin%nsgf 439 nsgf = nsgf + 1 523 bout%nsgf = bout%nsgf + bad%nsgf 526 nsgf = bout%nsgf 715 IF (PRESENT(nsgf)) nsgf = gto_basis_set%nsgf 1618 gto_basis_set%nsgf = nsgf 1785 gto_basis_set%nsgf = nsgf 1816 nsgf = nsgf + 1 1912 IF (PRESENT(nsgf)) gto_basis_set%nsgf = nsgf [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | aux_basis_set.F | 156 nsgf = 0 168 nsgf = nsgf + nso(lshell) 176 aux_basis%nsgf = nsgf 181 ALLOCATE (aux_basis%m(nsgf)) 183 ALLOCATE (aux_basis%sgf_symbol(nsgf)) 186 nsgf = 0 202 nsgf = nsgf + 1 203 aux_basis%m(nsgf) = m 204 aux_basis%sgf_symbol(nsgf) = & 218 ALLOCATE (aux_basis%sphi(maxco, nsgf)) [all …]
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H A D | basis_set_types.F | 268 bout%nsgf = bin%nsgf 271 nsgf = bin%nsgf 434 nsgf = nsgf + 1 518 bout%nsgf = bout%nsgf + bad%nsgf 521 nsgf = bout%nsgf 710 IF (PRESENT(nsgf)) nsgf = gto_basis_set%nsgf 1610 gto_basis_set%nsgf = nsgf 1777 gto_basis_set%nsgf = nsgf 1808 nsgf = nsgf + 1 1899 IF (PRESENT(nsgf)) gto_basis_set%nsgf = nsgf [all …]
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H A D | soft_basis_set.F | 68 maxpgf_s, maxshell, maxshell_s, ncgf, nset, nset_s, nsgf local 231 nsgf = 0 244 nsgf = nsgf + nso(lshell) 245 soft_basis%last_sgf(ishell, iset) = nsgf 252 soft_basis%nsgf = nsgf 260 CALL reallocate(soft_basis%m, 1, nsgf) 263 ALLOCATE (soft_basis%sgf_symbol(nsgf)) 266 nsgf = 0 282 nsgf = nsgf + 1 283 soft_basis%m(nsgf) = m [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | population_analyses.F | 154 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf) 157 ALLOCATE (orbpop(nsgf, nspin)) 169 nrow_global=nsgf, & 170 ncol_global=nsgf) 195 CALL cp_dbcsr_sm_fm_multiply(sm_p, fm_s_half, fm_work1, nsgf) 198 m=nsgf, & 199 n=nsgf, & 200 k=nsgf, & 312 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf) 319 ALLOCATE (orbpop(nsgf, nspin)) [all …]
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H A D | lri_environment_init.F | 194 n1 = orb_basis_set%nsgf 207 n1 = orb_basis_set%nsgf 234 n1 = lri_env%orb_basis(i1)%gto_basis_set%nsgf 243 n1 = lri_env%orb_basis(i1)%gto_basis_set%nsgf 390 … ALLOCATE (lri_env%bas_prop(ikind)%ovlp3(orb_basis%nsgf, orb_basis%nsgf, ri_basis%nsgf)) 391 ALLOCATE (dovlp3(orb_basis%nsgf, orb_basis%nsgf, ri_basis%nsgf, 3)) 401 ALLOCATE (ri_ovlp_inv(ri_basis%nsgf, ri_basis%nsgf)) 430 nbas = basis%nsgf 476 nbas = basis%nsgf 519 nbas = basis%nsgf [all …]
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H A D | qs_subsys_methods.F | 168 n_ao, natom, nmol_kind, nsgf, nspins, & local 254 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, nsgf=nsgf) 256 nsgf = 0 258 n_ao = n_ao + nsgf 268 nsgf=n_ao)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | population_analyses.F | 154 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf) 157 ALLOCATE (orbpop(nsgf, nspin)) 169 nrow_global=nsgf, & 170 ncol_global=nsgf) 195 CALL cp_dbcsr_sm_fm_multiply(sm_p, fm_s_half, fm_work1, nsgf) 198 m=nsgf, & 199 n=nsgf, & 200 k=nsgf, & 312 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf) 319 ALLOCATE (orbpop(nsgf, nspin)) [all …]
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H A D | xas_tdp_integrals.F | 1273 CALL get_gto_basis_set(ri_basis, nsgf=nsgf, maxl=maxl, npgf=npgf_set, lmin=lmin, & 1276 ALLOCATE (metric(nsgf, nsgf)) 1330 ALLOCATE (xas_tdp_env%ri_inv_ex(nsgf, nsgf)) 1352 ALLOCATE (pq(nsgf, nsgf)) 1380 ALLOCATE (xas_tdp_env%ri_inv_ex(nsgf, nsgf)) 1383 CALL dgemm('N', 'N', nsgf, nsgf, nsgf, 1.0_dp, metric, nsgf, pq, nsgf, & 1385 CALL dgemm('N', 'N', nsgf, nsgf, nsgf, 1.0_dp, xas_tdp_env%ri_inv_ex, nsgf, metric, nsgf, & 1426 CALL get_gto_basis_set(ri_basis, nsgf=nsgf) 1427 ALLOCATE (xas_tdp_env%ri_inv_coul(nsgf, nsgf)) 1518 CALL ab_contract(ri_coul2(sgfp:sgfp + nsgf(pset) - 1, sgfq:sgfq + nsgf(qset) - 1), & [all …]
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H A D | lri_environment_init.F | 194 n1 = orb_basis_set%nsgf 207 n1 = orb_basis_set%nsgf 234 n1 = lri_env%orb_basis(i1)%gto_basis_set%nsgf 243 n1 = lri_env%orb_basis(i1)%gto_basis_set%nsgf 390 … ALLOCATE (lri_env%bas_prop(ikind)%ovlp3(orb_basis%nsgf, orb_basis%nsgf, ri_basis%nsgf)) 391 ALLOCATE (dovlp3(orb_basis%nsgf, orb_basis%nsgf, ri_basis%nsgf, 3)) 401 ALLOCATE (ri_ovlp_inv(ri_basis%nsgf, ri_basis%nsgf)) 430 nbas = basis%nsgf 476 nbas = basis%nsgf 519 nbas = basis%nsgf [all …]
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H A D | qs_subsys_methods.F | 168 n_ao, natom, nmol_kind, nsgf, nspins, & local 254 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, nsgf=nsgf) 256 nsgf = 0 258 n_ao = n_ao + nsgf 268 nsgf=n_ao)
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