/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | pao_potentials.F | 113 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 D | pao_linpot_rotinv.F | 127 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 D | debug_os_integrals.F | 447 …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 D | pao_potentials.F | 113 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 D | pao_linpot_rotinv.F | 127 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 D | debug_os_integrals.F | 447 …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 D | ai_overlap.F | 1022 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 D | ai_overlap_aabb.F | 78 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 D | ai_overlap.F | 1022 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 D | ai_overlap_aabb.F | 78 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
|