Routines to calculate derivatives with respect to basis function origin. More...

Functions/Subroutines
subroutine, public	derivatives_four_center (qs_env, rho_ao, rho_ao_resp, hfx_section, para_env, irep, use_virial, adiabatic_rescale_factor, resp_only, external_x_data, nspins)
	computes four center derivatives for a full basis set and updates the forcesfock_4c arrays. Uses all 8 eri symmetries

Detailed Description

Routines to calculate derivatives with respect to basis function origin.

Function/Subroutine Documentation

subroutine, public hfx_derivatives::derivatives_four_center	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	rho_ao,
		type(dbcsr_p_type), dimension(:), pointer	rho_ao_resp,
		type(section_vals_type), pointer	hfx_section,
		type(mp_para_env_type), pointer	para_env,
		integer, intent(in)	irep,
		logical, intent(in)	use_virial,
		real(dp), intent(in), optional	adiabatic_rescale_factor,
		logical, intent(in), optional	resp_only,
		type(hfx_type), dimension(:, :), optional, pointer	external_x_data,
		integer, intent(in), optional	nspins
	)

computes four center derivatives for a full basis set and updates the forcesfock_4c arrays. Uses all 8 eri symmetries

Parameters

qs_env	...
rho_ao	density matrix
rho_ao_resp	relaxed density matrix from response
hfx_section	HFX input section
para_env	para_env
irep	ID of HFX replica
use_virial	...
adiabatic_rescale_factor	parameter used for MCY3 hybrid
resp_only	Calculate only forces from response density

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

Definition at line 114 of file hfx_derivatives.F.

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