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

Detailed Description

Routines to calculate HFX energy and potential.

History: 11.2006 created [Manuel Guidon] 10.2025 added libGint interface [M Puligheddu]

Function/Subroutine Documentation

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]

Definition at line 142 of file hfx_energy_potential.F.

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