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Searched refs:npgfa2 (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dpao_potentials.F113 npgfa1, npgfa2, npgfb local
182 npgfa2 = basis_set%npgf(jset)
184 na2 = npgfa2*ncfga2
193 … la2_max=la2_max, la2_min=la2_min, npgfa2=npgfa2, rpgfa2=rpgfa2, zeta2=zeta2, &
202 … la2_max=la2_max, la2_min=la2_min, npgfa2=npgfa2, rpgfa2=rpgfa2, zeta2=zeta2, &
H A Dpao_linpot_rotinv.F127 natoms, nb, ncfga1, ncfga2, ncfgb, npgfa1, npgfa2, npgfb, npots, pot_maxl, sgfa1, sgfa2, & local
186 npgfa2 = basis_set%npgf(jset)
188 na2 = npgfa2*ncfga2
225 … la2_max=la2_max, la2_min=la2_min, npgfa2=npgfa2, rpgfa2=rpgfa2, zeta2=zeta2, &
340 natoms, nb, ncfga1, ncfga2, ncfgb, npgfa1, npgfa2, npgfb, npots, nshells, pot_maxl, & local
424 npgfa2 = basis_set%npgf(jset)
426 na2 = npgfa2*ncfga2
470 … la2_max=la2_max, la2_min=la2_min, npgfa2=npgfa2, rpgfa2=rpgfa2, zeta2=zeta2, &
H A Ddebug_os_integrals.F448 … la_max_set2=la_max2, la_min_set2=la_min2, npgfa2=1, rpgfa2=rpgfa2, zeta2=xa_work2, &
523 la_max2, la_min2, npgfa2, zeta2, & argument
530 INTEGER, INTENT(IN) :: la_max2, la_min2, npgfa2 local
554 DO jpgf = 1, npgfa2
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dpao_potentials.F113 npgfa1, npgfa2, npgfb local
182 npgfa2 = basis_set%npgf(jset)
184 na2 = npgfa2*ncfga2
193 … la2_max=la2_max, la2_min=la2_min, npgfa2=npgfa2, rpgfa2=rpgfa2, zeta2=zeta2, &
202 … la2_max=la2_max, la2_min=la2_min, npgfa2=npgfa2, rpgfa2=rpgfa2, zeta2=zeta2, &
H A Dpao_linpot_rotinv.F127 natoms, nb, ncfga1, ncfga2, ncfgb, npgfa1, npgfa2, npgfb, npots, pot_maxl, sgfa1, sgfa2, & local
186 npgfa2 = basis_set%npgf(jset)
188 na2 = npgfa2*ncfga2
225 … la2_max=la2_max, la2_min=la2_min, npgfa2=npgfa2, rpgfa2=rpgfa2, zeta2=zeta2, &
340 natoms, nb, ncfga1, ncfga2, ncfgb, npgfa1, npgfa2, npgfb, npots, nshells, pot_maxl, & local
424 npgfa2 = basis_set%npgf(jset)
426 na2 = npgfa2*ncfga2
470 … la2_max=la2_max, la2_min=la2_min, npgfa2=npgfa2, rpgfa2=rpgfa2, zeta2=zeta2, &
H A Ddebug_os_integrals.F448 … la_max_set2=la_max2, la_min_set2=la_min2, npgfa2=1, rpgfa2=rpgfa2, zeta2=xa_work2, &
523 la_max2, la_min2, npgfa2, zeta2, & argument
530 INTEGER, INTENT(IN) :: la_max2, la_min2, npgfa2 local
554 DO jpgf = 1, npgfa2
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dai_overlap.F1023 CPASSERT((SIZE(saab, 2) >= na2*npgfa2))
1028 CPASSERT((SIZE(daab, 2) >= na2*npgfa2))
1035 CPASSERT((SIZE(saba, 3) >= na2*npgfa2))
1040 CPASSERT((SIZE(daba, 3) >= na2*npgfa2))
1048 DO i2pgf = 1, npgfa2
1429 CPASSERT((SIZE(saaab, 2) >= na2*npgfa2))
1435 CPASSERT((SIZE(daaab, 2) >= na2*npgfa2))
1445 DO i2pgf = 1, npgfa2
1635 CPASSERT((SIZE(saabb, 2) >= na2*npgfa2))
1641 CPASSERT((SIZE(daabb, 2) >= na2*npgfa2))
[all …]
H A Dai_overlap_aabb.F79 la_max_set2, la_min_set2, npgfa2, rpgfa2, zeta2, & argument
86 INTEGER, INTENT(IN) :: la_max_set2, la_min_set2, npgfa2 local
133 DO jpgf = jpgf_start, npgfa2
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dai_overlap.F1023 CPASSERT((SIZE(saab, 2) >= na2*npgfa2))
1028 CPASSERT((SIZE(daab, 2) >= na2*npgfa2))
1035 CPASSERT((SIZE(saba, 3) >= na2*npgfa2))
1040 CPASSERT((SIZE(daba, 3) >= na2*npgfa2))
1048 DO i2pgf = 1, npgfa2
1429 CPASSERT((SIZE(saaab, 2) >= na2*npgfa2))
1435 CPASSERT((SIZE(daaab, 2) >= na2*npgfa2))
1445 DO i2pgf = 1, npgfa2
1635 CPASSERT((SIZE(saabb, 2) >= na2*npgfa2))
1641 CPASSERT((SIZE(daabb, 2) >= na2*npgfa2))
[all …]
H A Dai_overlap_aabb.F79 la_max_set2, la_min_set2, npgfa2, rpgfa2, zeta2, & argument
86 INTEGER, INTENT(IN) :: la_max_set2, la_min_set2, npgfa2 local
133 DO jpgf = jpgf_start, npgfa2