routines that build the integrals of the Vxc potential calculated for the atomic density in the basis set of spherical primitives More...

Functions/Subroutines
subroutine	ensure_native_skala_atom_grids (kind_set, dft_control)
	Initialize atom-centered quadrature for native Skala layouts.
subroutine, public	calculate_vxc_atom (qs_env, energy_only, exc1, adiabatic_rescale_factor, kind_set_external, rho_atom_set_external, xc_section_external, calculate_forces, composite_vxc_rho, composite_vxc_tau, composite_reference_active, direct_valence_atom_grid, atom_composite_grid)
	...
subroutine, public	gapw_cdft_one_center (qs_env, energy_only, calculate_forces, values, electronic_charge, operator_group, rho_atom_operator_set)
	Add the GAPW one-center correction to CDFT values and operators.
subroutine, public	calculate_vxc_atom_epr (qs_env, exc1, gradient_atom_set)
	...

Detailed Description

routines that build the integrals of the Vxc potential calculated for the atomic density in the basis set of spherical primitives

Function/Subroutine Documentation

subroutine qs_vxc_atom::ensure_native_skala_atom_grids	(	type(qs_kind_type), dimension(:), pointer	kind_set,
		type(dft_control_type), pointer	dft_control )

Initialize atom-centered quadrature for native Skala layouts.

Parameters

kind_set	quantum kinds
dft_control	DFT controls supplying the radial quadrature

Definition at line 155 of file qs_vxc_atom.F.

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subroutine, public qs_vxc_atom::calculate_vxc_atom	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	energy_only,
		real(dp), intent(inout)	exc1,
		real(dp), intent(in), optional	adiabatic_rescale_factor,
		type(qs_kind_type), dimension(:), optional, pointer	kind_set_external,
		type(rho_atom_type), dimension(:), optional, pointer	rho_atom_set_external,
		type(section_vals_type), optional, pointer	xc_section_external,
		logical, intent(in), optional	calculate_forces,
		type(pw_r3d_rs_type), dimension(:), optional, pointer	composite_vxc_rho,
		type(pw_r3d_rs_type), dimension(:), optional, pointer	composite_vxc_tau,
		logical, intent(out), optional	composite_reference_active,
		logical, intent(in), optional	direct_valence_atom_grid,
		logical, intent(in), optional	atom_composite_grid )

...

Parameters

qs_env	...
energy_only	...
exc1	the on-body ex energy contribution
adiabatic_rescale_factor	...
kind_set_external	provides a non-default kind_set to use
rho_atom_set_external	provides a non-default atomic density set to use
xc_section_external	provides an external non-default XC
calculate_forces	...
composite_vxc_rho	...
composite_vxc_tau	...
composite_reference_active	...
direct_valence_atom_grid	evaluate the smooth valence fields on atom-centered grids
atom_composite_grid	evaluate GAPW primitive fields on atom-centered composite grids

Definition at line 232 of file qs_vxc_atom.F.

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subroutine, public qs_vxc_atom::gapw_cdft_one_center	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	energy_only,
		logical, intent(in)	calculate_forces,
		real(kind=dp), dimension(:), intent(out)	values,
		real(kind=dp), dimension(:, :), intent(out), optional	electronic_charge,
		integer, intent(in), optional	operator_group,
		type(rho_atom_type), dimension(:), optional, pointer	rho_atom_operator_set )

Add the GAPW one-center correction to CDFT values and operators.

Parameters

qs_env	Quickstep environment
energy_only	skip construction of the CDFT one-center operator
calculate_forces	evaluate explicit derivatives of the partition weights
values	constraint values from the hard-minus-soft one-center densities
electronic_charge	optional one-center corrections to atomic populations
operator_group	optional group for which to build the unscaled weight operator
rho_atom_operator_set	optional destination for the one-center operator integrals

Definition at line 2639 of file qs_vxc_atom.F.

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subroutine, public qs_vxc_atom::calculate_vxc_atom_epr	(	type(qs_environment_type), pointer	qs_env,
		real(dp), intent(inout)	exc1,
		type(nablavks_atom_type), dimension(:), pointer	gradient_atom_set )

...

Parameters

qs_env	...
exc1	the on-body ex energy contribution
gradient_atom_set	...

Definition at line 3869 of file qs_vxc_atom.F.

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