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subroutine, public | hfx_libint_interface::evaluate_deriv_eri (deriv, nproducts, pgf_product_list, n_a, n_b, n_c, n_d, ncoa, ncob, ncoc, ncod, nsgfa, nsgfb, nsgfc, nsgfd, primitives, max_contraction, tmp_max_all, eps_schwarz, neris, zeta_a, zeta_b, zeta_c, zeta_d, zetainv, etainv, s_offset_a, s_offset_b, s_offset_c, s_offset_d, nl_a, nl_b, nl_c, nl_d, nsoa, nsob, nsoc, nsod, sphi_a, sphi_b, sphi_c, sphi_d, work, work2, work_forces, buffer1, buffer2, primitives_tmp, use_virial, work_virial, work2_virial, primitives_tmp_virial, primitives_virial, cell, tmp_max_all_virial) |
| Evaluates derivatives of electron repulsion integrals for a primitive quartet.
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subroutine, public | hfx_libint_interface::evaluate_eri_screen (libint, a, b, c, d, zeta_a, zeta_b, zeta_c, zeta_d, n_a, n_b, n_c, n_d, max_val, potential_parameter, r1, r2, p_work) |
| Evaluates max-abs values of electron repulsion integrals for a primitive quartet.
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subroutine, public | hfx_libint_interface::evaluate_eri (libint, nproducts, pgf_product_list, n_a, n_b, n_c, n_d, ncoa, ncob, ncoc, ncod, nsgfa, nsgfb, nsgfc, nsgfd, primitives, max_contraction, tmp_max, eps_schwarz, neris, zetainv, etainv, s_offset_a, s_offset_b, s_offset_c, s_offset_d, nl_a, nl_b, nl_c, nl_d, nsoa, nsob, nsoc, nsod, sphi_a, sphi_b, sphi_c, sphi_d, work, work2, buffer1, buffer2, primitives_tmp, p_work) |
| Evaluate electron repulsion integrals for a primitive quartet.
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