hfx_libint_interface.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	hfx_libint_interface
	Interface to the Libint-Library.

Functions/Subroutines
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. More...
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. More...
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. More...