Routines to calculate HFX energy and potential. More...

Functions/Subroutines
subroutine, public	integrate_four_center (qs_env, x_data, ks_matrix, ehfx, rho_ao, hfx_section, para_env, geometry_did_change, irep, distribute_fock_matrix, ispin, nspins)
	computes four center integrals for a full basis set and updates the Kohn-Sham-Matrix and energy. Uses all 8 eri symmetries

subroutine, public	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

Detailed Description

Routines to calculate HFX energy and potential.

History: 11.2006 created [Manuel Guidon]

Author: Manuel Guidon

Function/Subroutine Documentation

◆ integrate_four_center()

subroutine, public hfx_energy_potential::integrate_four_center	(	type(qs_environment_type), pointer	qs_env,
		type(hfx_type), dimension(:, :), pointer	x_data,
		type(dbcsr_p_type), dimension(:, :), pointer	ks_matrix,
		real(kind=dp), intent(out)	ehfx,
		type(dbcsr_p_type), dimension(:, :), pointer	rho_ao,
		type(section_vals_type), pointer	hfx_section,
		type(mp_para_env_type), pointer	para_env,
		logical	geometry_did_change,
		integer	irep,
		logical, intent(in)	distribute_fock_matrix,
		integer, intent(in)	ispin,
		integer, intent(in), optional	nspins
	)

computes four center integrals for a full basis set and updates the Kohn-Sham-Matrix and energy. Uses all 8 eri symmetries

Parameters

qs_env	...
x_data	...
ks_matrix	...
ehfx	energy calculated with the updated HFX matrix
rho_ao	density matrix in ao basis
hfx_section	input_section HFX
para_env	...
geometry_did_change	flag that indicates we have to recalc integrals
irep	Index for the HFX replica
distribute_fock_matrix	Flag that indicates whether to communicate the new fock matrix or not
ispin	...

History: 06.2007 created [Manuel Guidon] 08.2007 optimized load balance [Manuel Guidon] 09.2007 new parallelization [Manuel Guidon] 02.2009 completely rewritten screening part [Manuel Guidon] 12.2017 major bug fix. removed wrong cycle that was caussing segfault. see https://groups.google.com/forum/#!topic/cp2k/pc6B14XOALY [Tobias Binninger + Valery Weber]

Author: Manuel Guidon

Definition at line 134 of file hfx_energy_potential.F.

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◆ coulomb4()

subroutine, public hfx_energy_potential::coulomb4	(	type(cp_libint_t)	lib,
		real(dp), dimension(3), intent(in)	ra,
		real(dp), dimension(3), intent(in)	rb,
		real(dp), dimension(3), intent(in)	rc,
		real(dp), dimension(3), intent(in)	rd,
		integer, intent(in)	npgfa,
		integer, intent(in)	npgfb,
		integer, intent(in)	npgfc,
		integer, intent(in)	npgfd,
		integer, intent(in)	la_min,
		integer, intent(in)	la_max,
		integer, intent(in)	lb_min,
		integer, intent(in)	lb_max,
		integer, intent(in)	lc_min,
		integer, intent(in)	lc_max,
		integer, intent(in)	ld_min,
		integer, intent(in)	ld_max,
		integer, intent(in)	nsgfa,
		integer, intent(in)	nsgfb,
		integer, intent(in)	nsgfc,
		integer, intent(in)	nsgfd,
		integer, intent(in)	sphi_a_u1,
		integer, intent(in)	sphi_a_u2,
		integer, intent(in)	sphi_a_u3,
		integer, intent(in)	sphi_b_u1,
		integer, intent(in)	sphi_b_u2,
		integer, intent(in)	sphi_b_u3,
		integer, intent(in)	sphi_c_u1,
		integer, intent(in)	sphi_c_u2,
		integer, intent(in)	sphi_c_u3,
		integer, intent(in)	sphi_d_u1,
		integer, intent(in)	sphi_d_u2,
		integer, intent(in)	sphi_d_u3,
		real(dp), dimension(1:npgfa), intent(in)	zeta,
		real(dp), dimension(1:npgfb), intent(in)	zetb,
		real(dp), dimension(1:npgfc), intent(in)	zetc,
		real(dp), dimension(1:npgfd), intent(in)	zetd,
		real(dp), dimension(nsgfa, nsgfb, nsgfc, nsgfd)	primitive_integrals,
		type(hfx_potential_type)	potential_parameter,
		type(hfx_cell_type), dimension(:), pointer	neighbor_cells,
		real(dp), dimension(2), intent(in)	screen1,
		real(dp), dimension(2), intent(in)	screen2,
		real(dp), intent(in)	eps_schwarz,
		real(dp), intent(in)	max_contraction_val,
		real(dp)	cart_estimate,
		type(cell_type), pointer	cell,
		integer(int_8)	neris_tmp,
		real(dp), intent(in)	log10_pmax,
		real(dp), intent(in)	log10_eps_schwarz,
		type(hfx_screen_coeff_type), dimension(:, :), pointer	r1_pgf,
		type(hfx_screen_coeff_type), dimension(:, :), pointer	r2_pgf,
		type(hfx_screen_coeff_type), dimension(:, :), pointer	pgf1,
		type(hfx_screen_coeff_type), dimension(:, :), pointer	pgf2,
		type(hfx_pgf_list), dimension(*)	pgf_list_ij,
		type(hfx_pgf_list), dimension(*)	pgf_list_kl,
		type(hfx_pgf_product_list), dimension(:), intent(inout), allocatable	pgf_product_list,
		integer, dimension(0:), intent(in)	nsgfl_a,
		integer, dimension(0:), intent(in)	nsgfl_b,
		integer, dimension(0:), intent(in)	nsgfl_c,
		integer, dimension(0:), intent(in)	nsgfl_d,
		real(dp), dimension(sphi_a_u1, sphi_a_u2, sphi_a_u3), intent(in)	sphi_a_ext,
		real(dp), dimension(sphi_b_u1, sphi_b_u2, sphi_b_u3), intent(in)	sphi_b_ext,
		real(dp), dimension(sphi_c_u1, sphi_c_u2, sphi_c_u3), intent(in)	sphi_c_ext,
		real(dp), dimension(sphi_d_u1, sphi_d_u2, sphi_d_u3), intent(in)	sphi_d_ext,
		real(dp), dimension(*)	ee_work,
		real(dp), dimension(*)	ee_work2,
		real(dp), dimension(*)	ee_buffer1,
		real(dp), dimension(*)	ee_buffer2,
		real(dp), dimension(*)	ee_primitives_tmp,
		integer, dimension(*)	nimages,
		logical, intent(in)	do_periodic,
		real(dp), dimension(:), pointer	p_work
	)

calculates two-electron integrals of a quartet/shell using the library lib_int in the periodic case