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Searched refs:npgfa1 (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dpao_potentials.F113 npgfa1, npgfa2, npgfb local
173 npgfa1 = basis_set%npgf(iset)
175 na1 = npgfa1*ncfga1
192 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
201 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
H A Dpao_linpot_rotinv.F127 natoms, nb, ncfga1, ncfga2, ncfgb, npgfa1, npgfa2, npgfb, npots, pot_maxl, sgfa1, sgfa2, & local
177 npgfa1 = basis_set%npgf(iset)
179 na1 = npgfa1*ncfga1
224 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
340 natoms, nb, ncfga1, ncfga2, ncfgb, npgfa1, npgfa2, npgfb, npots, nshells, pot_maxl, & local
415 npgfa1 = basis_set%npgf(iset)
417 na1 = npgfa1*ncfga1
469 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
H A Ddebug_os_integrals.F447 …CALL overlap_aabb(la_max_set1=la_max1, la_min_set1=la_min1, npgfa1=1, rpgfa1=rpgfa1, zeta1=xa_work…
522 SUBROUTINE overlap_aabb_test(la_max1, la_min1, npgfa1, zeta1, & argument
528 INTEGER, INTENT(IN) :: la_max1, la_min1, npgfa1 local
552 DO ipgf = 1, npgfa1
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dpao_potentials.F113 npgfa1, npgfa2, npgfb local
173 npgfa1 = basis_set%npgf(iset)
175 na1 = npgfa1*ncfga1
192 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
201 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
H A Dpao_linpot_rotinv.F127 natoms, nb, ncfga1, ncfga2, ncfgb, npgfa1, npgfa2, npgfb, npots, pot_maxl, sgfa1, sgfa2, & local
177 npgfa1 = basis_set%npgf(iset)
179 na1 = npgfa1*ncfga1
224 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
340 natoms, nb, ncfga1, ncfga2, ncfgb, npgfa1, npgfa2, npgfb, npots, nshells, pot_maxl, & local
415 npgfa1 = basis_set%npgf(iset)
417 na1 = npgfa1*ncfga1
469 … CALL overlap_aab(la1_max=la1_max, la1_min=la1_min, npgfa1=npgfa1, rpgfa1=rpgfa1, zeta1=zeta1, &
H A Ddebug_os_integrals.F447 …CALL overlap_aabb(la_max_set1=la_max1, la_min_set1=la_min1, npgfa1=1, rpgfa1=rpgfa1, zeta1=xa_work…
522 SUBROUTINE overlap_aabb_test(la_max1, la_min1, npgfa1, zeta1, & argument
528 INTEGER, INTENT(IN) :: la_max1, la_min1, npgfa1 local
552 DO ipgf = 1, npgfa1
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dai_overlap.F1022 CPASSERT((SIZE(saab, 1) >= na1*npgfa1))
1027 CPASSERT((SIZE(daab, 1) >= na1*npgfa1))
1033 CPASSERT((SIZE(saba, 1) >= na1*npgfa1))
1038 CPASSERT((SIZE(daba, 1) >= na1*npgfa1))
1046 DO i1pgf = 1, npgfa1
1428 CPASSERT((SIZE(saaab, 1) >= na1*npgfa1))
1434 CPASSERT((SIZE(daaab, 1) >= na1*npgfa1))
1443 DO i1pgf = 1, npgfa1
1634 CPASSERT((SIZE(saabb, 1) >= na1*npgfa1))
1640 CPASSERT((SIZE(daabb, 1) >= na1*npgfa1))
[all …]
H A Dai_overlap_aabb.F78 SUBROUTINE overlap_aabb(la_max_set1, la_min_set1, npgfa1, rpgfa1, zeta1, & argument
84 INTEGER, INTENT(IN) :: la_max_set1, la_min_set1, npgfa1 local
120 DO ipgf = 1, npgfa1
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dai_overlap.F1022 CPASSERT((SIZE(saab, 1) >= na1*npgfa1))
1027 CPASSERT((SIZE(daab, 1) >= na1*npgfa1))
1033 CPASSERT((SIZE(saba, 1) >= na1*npgfa1))
1038 CPASSERT((SIZE(daba, 1) >= na1*npgfa1))
1046 DO i1pgf = 1, npgfa1
1428 CPASSERT((SIZE(saaab, 1) >= na1*npgfa1))
1434 CPASSERT((SIZE(daaab, 1) >= na1*npgfa1))
1443 DO i1pgf = 1, npgfa1
1634 CPASSERT((SIZE(saabb, 1) >= na1*npgfa1))
1640 CPASSERT((SIZE(daabb, 1) >= na1*npgfa1))
[all …]
H A Dai_overlap_aabb.F78 SUBROUTINE overlap_aabb(la_max_set1, la_min_set1, npgfa1, rpgfa1, zeta1, & argument
84 INTEGER, INTENT(IN) :: la_max_set1, la_min_set1, npgfa1 local
120 DO ipgf = 1, npgfa1