hfx_energy_potential.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	hfx_energy_potential
	Routines to calculate HFX energy and potential.

Functions/Subroutines
subroutine, public	hfx_energy_potential::integrate_four_center (qs_env, x_data, ks_matrix, ehfx, rho_ao, hfx_section, para_env, geometry_did_change, irep, distribute_fock_matrix, ispin)
	computes four center integrals for a full basis set and updates the Kohn-Sham-Matrix and energy. Uses all 8 eri symmetries More...
subroutine, public	hfx_energy_potential::coulomb4 (lib, ra, rb, rc, rd, npgfa, npgfb, npgfc, npgfd, la_min, la_max, lb_min, lb_max, lc_min, lc_max, ld_min, ld_max, nsgfa, nsgfb, nsgfc, nsgfd, sphi_a_u1, sphi_a_u2, sphi_a_u3, sphi_b_u1, sphi_b_u2, sphi_b_u3, sphi_c_u1, sphi_c_u2, sphi_c_u3, sphi_d_u1, sphi_d_u2, sphi_d_u3, zeta, zetb, zetc, zetd, primitive_integrals, potential_parameter, neighbor_cells, screen1, screen2, eps_schwarz, max_contraction_val, cart_estimate, cell, neris_tmp, log10_pmax, log10_eps_schwarz, R1_pgf, R2_pgf, pgf1, pgf2, pgf_list_ij, pgf_list_kl, pgf_product_list, nsgfl_a, nsgfl_b, nsgfl_c, nsgfl_d, sphi_a_ext, sphi_b_ext, sphi_c_ext, sphi_d_ext, ee_work, ee_work2, ee_buffer1, ee_buffer2, ee_primitives_tmp, nimages, do_periodic, p_work)
	calculates two-electron integrals of a quartet/shell using the library lib_int in the periodic case More...