four_center_integral_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	four_center_integral_methods
	Prepare and evaluate screened four-center Gaussian integrals and derivatives.

Functions/Subroutines
pure real(dp) function, public	four_center_integral_methods::min_image_gap_sq (r, hmat)
	Smallest increase of |r|**2 when r is moved to any other periodic image of an orthorhombic, fully periodic cell, i.e. min over n /= 0 of |r - hmat*n|**2 - |r|**2. Exact if r is a minimum-image vector (|r(i)| <= |hmat(i,i)|/2); negative otherwise.
subroutine, public	four_center_integral_methods::coulomb4 (context, 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)
	calculates two-electron integrals of a quartet/shell using the library lib_int in the periodic case
subroutine, public	four_center_integral_methods::forces4 (context, 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, ede_work, ede_work2, ede_work_forces, ede_buffer1, ede_buffer2, ede_primitives_tmp, nimages, do_periodic, use_virial, ede_work_virial, ede_work2_virial, ede_primitives_tmp_virial, primitive_integrals_virial, cart_estimate_virial)
	...

Variables
integer, save, public	four_center_integral_methods::pgf_product_list_size = 128