gapw_gspace_reconstruction.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	gapw_gspace_reconstruction
	GAPW reciprocal-space reconstruction and its discrete adjoint.

Functions/Subroutines
subroutine, public	gapw_gspace_reconstruction::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	gapw_gspace_reconstruction::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.