/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | pao_potentials.F | 113 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, &
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H A D | pao_linpot_rotinv.F | 127 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, &
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H A D | debug_os_integrals.F | 448 … 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | pao_potentials.F | 113 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, &
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H A D | pao_linpot_rotinv.F | 127 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, &
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H A D | debug_os_integrals.F | 448 … 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
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | ai_overlap.F | 1023 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 …]
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H A D | ai_overlap_aabb.F | 79 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | ai_overlap.F | 1023 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 …]
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H A D | ai_overlap_aabb.F | 79 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
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