gapw_gspace_reconstruction Module Reference

GAPW reciprocal-space reconstruction and its discrete adjoint. More...

Functions/Subroutines
subroutine, public	calculate_rhotot_elec_gspace (qs_env, auxbas_pw_pool, rhotot_elec_gspace, q_max, rho_hard, rho_soft, fsign, compute_tau, rho_source, allow_nonorthorhombic)
	The total electronic density in reciprocal space (g-space) is calculated.
subroutine, public	integrate_gapw_composite_vxc_gspace (qs_env, auxbas_pw_pool, vxc_rho, vxc_tau, atom_force, strain_virial, one_center_contraction, one_center_rho_contraction, one_center_tau_contraction)
	Apply the discrete adjoint of the common-grid GAPW hard-minus-soft reconstruction.

Detailed Description

GAPW reciprocal-space reconstruction and its discrete adjoint.

Author

Matthias Krack (original density reconstruction)

Function/Subroutine Documentation

calculate_rhotot_elec_gspace()

subroutine, public gapw_gspace_reconstruction::calculate_rhotot_elec_gspace	(	type(qs_environment_type), pointer	qs_env,
		type(pw_pool_type), pointer	auxbas_pw_pool,
		type(pw_c1d_gs_type), intent(inout)	rhotot_elec_gspace,
		real(kind=dp), intent(in)	q_max,
		real(kind=dp), intent(out)	rho_hard,
		real(kind=dp), intent(out)	rho_soft,
		real(kind=dp), intent(in), optional	fsign,
		logical, intent(in), optional	compute_tau,
		type(qs_rho_type), optional, pointer	rho_source,
		logical, intent(in), optional	allow_nonorthorhombic
	)

The total electronic density in reciprocal space (g-space) is calculated.

Parameters

qs_env	...
auxbas_pw_pool	...
rhotot_elec_gspace	...
q_max	...
rho_hard	...
rho_soft	...
fsign	...
compute_tau	reconstruct the kinetic-energy density instead of rho
rho_source	density structure providing the smooth rho or tau field
allow_nonorthorhombic	permit a general cell for non-XRD reconstruction

Date

14.03.2008 (splitted from the routine xray_diffraction_spectrum)

Author

Matthias Krack

Note

This code assumes that the g-vectors are ordered (in gsq and cc)

Definition at line 84 of file gapw_gspace_reconstruction.F.

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integrate_gapw_composite_vxc_gspace()

subroutine, public gapw_gspace_reconstruction::integrate_gapw_composite_vxc_gspace	(	type(qs_environment_type), pointer	qs_env,
		type(pw_pool_type), pointer	auxbas_pw_pool,
		type(pw_r3d_rs_type), dimension(:), intent(in)	vxc_rho,
		type(pw_r3d_rs_type), dimension(:), intent(in)	vxc_tau,
		real(kind=dp), dimension(:, :), intent(inout), optional	atom_force,
		real(kind=dp), dimension(:, :), intent(inout), optional	strain_virial,
		real(kind=dp), intent(out), optional	one_center_contraction,
		real(kind=dp), intent(out), optional	one_center_rho_contraction,
		real(kind=dp), intent(out), optional	one_center_tau_contraction
	)

Apply the discrete adjoint of the common-grid GAPW hard-minus-soft reconstruction.

Parameters

qs_env	...
auxbas_pw_pool	...
vxc_rho	derivative of the XC energy with respect to rho
vxc_tau	derivative of the XC energy with respect to tau
atom_force	explicit force from translating the one-center reconstruction
strain_virial	derivative of the one-center reconstruction with respect to strain
one_center_contraction	contraction of VXC with the hard-minus-soft fields
one_center_rho_contraction	rho contribution to one_center_contraction
one_center_tau_contraction	tau contribution to one_center_contraction

Definition at line 378 of file gapw_gspace_reconstruction.F.

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