augmentation_operator.hpp File Reference

Contains implementation of sirius::Augmentation_operator class. More...

Go to the source code of this file.

Classes
class	sirius::Augmentation_operator
	Augmentation charge operator Q(r) of the ultrasoft pseudopotential formalism. More...

Namespaces
module	sirius
	Namespace of the SIRIUS library.

Functions
void	aug_op_pw_coeffs_gpu (int ngvec__, int const *gvec_shell__, int const *idx__, int idxmax__, std::complex< double > const *zilm__, int const *l_by_lm__, int lmmax__, double const *gc__, int ld0__, int ld1__, double const *gvec_rlm__, int ld2__, double const *ri_values__, int ld3__, int ld4__, double *q_pw__, int ld5__, double fourpi_omega__)
void	aug_op_pw_coeffs_deriv_gpu (int ngvec__, int const *gvec_shell__, double const *gvec_cart__, int const *idx__, int idxmax__, double const *gc__, int ld0__, int ld1__, double const *rlm__, double const *rlm_dg__, int ld2__, double const *ri_values__, double const *ri_dg_values__, int ld3__, int ld4__, double *q_pw__, int ld5__, double fourpi__, int nu__, int lmax_q__)
void	spherical_harmonics_rlm_gpu (int lmax__, int ntp__, double const *theta__, double const *phi__, double *rlm__, int ld__)
template<typename F >
void	sirius::iterate_aug_atom_types (Unit_cell const &uc__, F &&f__)
auto	sirius::max_l_aug (Unit_cell const &uc__)
auto	sirius::max_na_aug (Unit_cell const &uc__)
auto	sirius::max_nb_aug (Unit_cell const &uc__)

Detailed Description

Contains implementation of sirius::Augmentation_operator class.

Definition in file augmentation_operator.hpp.

Function Documentation

aug_op_pw_coeffs_deriv_gpu()

void aug_op_pw_coeffs_deriv_gpu	(	int	ngvec__,
		int const *	gvec_shell__,
		double const *	gvec_cart__,
		int const *	idx__,
		int	idxmax__,
		double const *	gc__,
		int	ld0__,
		int	ld1__,
		double const *	rlm__,
		double const *	rlm_dg__,
		int	ld2__,
		double const *	ri_values__,
		double const *	ri_dg_values__,
		int	ld3__,
		int	ld4__,
		double *	q_pw__,
		int	ld5__,
		double	fourpi__,
		int	nu__,
		int	lmax_q__
	)

Definition at line 119 of file augmentation_operator.cu.

spherical_harmonics_rlm_gpu()

void spherical_harmonics_rlm_gpu	(	int	lmax__,
		int	ntp__,
		double const *	theta__,
		double const *	phi__,
		double *	rlm__,
		int	ld__
	)

Definition at line 152 of file spherical_harmonics.cu.