four_center_integral_interface.F File Reference

#include "./base/base_uses.f90"

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Data Types
type	four_center_integral_interface::four_center_integral_context_type
	Context owning the energy and first-derivative backend workspaces. More...

Modules
module	four_center_integral_interface
	Four-center integral evaluation with an encapsulated Libint backend.

Functions/Subroutines
subroutine, public	four_center_integral_interface::four_center_integral_init (context, max_am)
	Initialize the four-center energy and first-derivative workspaces.
subroutine, public	four_center_integral_interface::four_center_integral_cleanup (context)
	Release the workspaces of an owning four-center context.
subroutine, public	four_center_integral_interface::evaluate_deriv_eri (context, 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, 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.
subroutine, public	four_center_integral_interface::evaluate_eri_screen (context, 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)
	Evaluates max-abs values of electron repulsion integrals for a primitive quartet.
subroutine, public	four_center_integral_interface::evaluate_eri (context, 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, 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)
	Evaluate electron repulsion integrals for a primitive quartet.