qs_ks_reference Module Reference

Calculate the KS reference potentials. More...

Functions/Subroutines
subroutine, public	ks_ref_potential (qs_env, vh_rspace, vxc_rspace, vtau_rspace, vadmm_rspace, ehartree, exc, h_stress)
	calculate the Kohn-Sham reference potential
subroutine, public	ks_ref_potential_atom (qs_env, local_rho_set, local_rho_set_admm, v_hartree_rspace)
	calculate the Kohn-Sham GAPW reference potentials

Detailed Description

Calculate the KS reference potentials.

History

07.2022 created

Author

JGH

Function/Subroutine Documentation

ks_ref_potential()

subroutine, public qs_ks_reference::ks_ref_potential	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), intent(inout)	vh_rspace,
		type(pw_r3d_rs_type), dimension(:), pointer	vxc_rspace,
		type(pw_r3d_rs_type), dimension(:), pointer	vtau_rspace,
		type(pw_r3d_rs_type), dimension(:), pointer	vadmm_rspace,
		real(kind=dp), intent(out)	ehartree,
		real(kind=dp), intent(out)	exc,
		real(kind=dp), dimension(3, 3), intent(inout), optional	h_stress
	)

calculate the Kohn-Sham reference potential

Parameters

qs_env	...
vh_rspace	...
vxc_rspace	...
vtau_rspace	...
vadmm_rspace	...
ehartree	...
exc	...
h_stress	container for the stress tensor of the Hartree term

History

10.2019 created [JGH]

Author

JGH

Definition at line 93 of file qs_ks_reference.F.

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ks_ref_potential_atom()

subroutine, public qs_ks_reference::ks_ref_potential_atom	(	type(qs_environment_type), pointer	qs_env,
		type(local_rho_type), pointer	local_rho_set,
		type(local_rho_type), pointer	local_rho_set_admm,
		type(pw_r3d_rs_type), intent(in)	v_hartree_rspace
	)

calculate the Kohn-Sham GAPW reference potentials

Parameters

qs_env	...
local_rho_set	...
local_rho_set_admm	...
v_hartree_rspace	...

History

07.2022 created [JGH]

Author

JGH

Definition at line 296 of file qs_ks_reference.F.

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