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subroutine, public | libint_2c_3c::eri_3center (int_abc, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, lc_min, lc_max, npgfc, zetc, rpgfc, rc, dab, dac, dbc, lib, potential_parameter, int_abc_ext) |
| Computes the 3-center electron repulsion integrals (ab|c) for a given set of cartesian gaussian orbitals. More...
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subroutine, public | libint_2c_3c::eri_3center_derivs (der_abc_1, der_abc_2, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, lc_min, lc_max, npgfc, zetc, rpgfc, rc, dab, dac, dbc, lib, potential_parameter, der_abc_1_ext, der_abc_2_ext) |
| Computes the derivatives of the 3-center electron repulsion integrals (ab|c) for a given set of cartesian gaussian orbitals. Returns x,y,z derivatives for 1st and 2nd center. More...
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subroutine, public | libint_2c_3c::eri_2center (int_ab, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, dab, lib, potential_parameter) |
| Computes the 2-center electron repulsion integrals (a|b) for a given set of cartesian gaussian orbitals. More...
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pure logical function, public | libint_2c_3c::compare_potential_types (potential1, potential2) |
| Helper function to compare libint_potential_types. More...
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subroutine, public | libint_2c_3c::eri_2center_derivs (der_ab, la_min, la_max, npgfa, zeta, rpgfa, ra, lb_min, lb_max, npgfb, zetb, rpgfb, rb, dab, lib, potential_parameter) |
| Computes the 2-center derivatives of the electron repulsion integrals (a|b) for a given set of cartesian gaussian orbitals. Returns the derivatives wrt to the first center. More...
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