RI-methods for HFX and K-points. \auhtor Augustin Bussy (01.2023) More...

Functions/Subroutines
subroutine, public	hfx_ri_update_ks_kp (qs_env, ri_data, ks_matrix, ehfx, rho_ao, geometry_did_change, nspins, hf_fraction)
	Update the KS matrices for each real-space image.

subroutine, public	hfx_ri_update_forces_kp (qs_env, ri_data, nspins, hf_fraction, rho_ao, use_virial)
	Update the K-points RI-HFX forces.

Detailed Description

RI-methods for HFX and K-points. \auhtor Augustin Bussy (01.2023)

Function/Subroutine Documentation

subroutine, public hfx_ri_kp::hfx_ri_update_ks_kp	(	type(qs_environment_type), pointer	qs_env,
		type(hfx_ri_type), intent(inout)	ri_data,
		type(dbcsr_p_type), dimension(:, :), pointer	ks_matrix,
		real(kind=dp), intent(out)	ehfx,
		type(dbcsr_p_type), dimension(:, :), pointer	rho_ao,
		logical, intent(in)	geometry_did_change,
		integer, intent(in)	nspins,
		real(kind=dp), intent(in)	hf_fraction
	)

Update the KS matrices for each real-space image.

Parameters

Definition at line 418 of file hfx_ri_kp.F.

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subroutine, public hfx_ri_kp::hfx_ri_update_forces_kp	(	type(qs_environment_type), pointer	qs_env,
		type(hfx_ri_type), intent(inout)	ri_data,
		integer, intent(in)	nspins,
		real(kind=dp), intent(in)	hf_fraction,
		type(dbcsr_p_type), dimension(:, :), pointer	rho_ao,
		logical, intent(in), optional	use_virial
	)

Update the K-points RI-HFX forces.

Parameters

Note: Because this routine uses stored quantities calculated in the energy calculation, they should always be called by pairs, and with the same input densities

Definition at line 770 of file hfx_ri_kp.F.