density.hpp File Reference

Contains definition and partial implementation of sirius::Density class. More...

Go to the source code of this file.

Classes
class	sirius::PAW_density< T >
	PAW density storage. More...
class	sirius::Density
	Generate charge density and magnetization from occupied spinor wave-functions. More...

Namespaces
module	sirius
	Namespace of the SIRIUS library.

Functions
void	update_density_rg_1_real_gpu_float (int size__, float const *psi_rg__, float wt__, float *density_rg__)
void	update_density_rg_1_real_gpu_double (int size__, double const *psi_rg__, double wt__, double *density_rg__)
void	update_density_rg_1_complex_gpu_float (int size__, std::complex< float > const *psi_rg__, float wt__, float *density_rg__)
void	update_density_rg_1_complex_gpu_double (int size__, std::complex< double > const *psi_rg__, double wt__, double *density_rg__)
void	update_density_rg_2_gpu_float (int size__, std::complex< float > const *psi_rg_up__, std::complex< float > const *psi_rg_dn__, float wt__, float *density_x_rg__, float *density_y_rg__)
void	update_density_rg_2_gpu_double (int size__, std::complex< double > const *psi_rg_up__, std::complex< double > const *psi_rg_dn__, double wt__, double *density_x_rg__, double *density_y_rg__)
void	generate_dm_pw_gpu (int num_atoms__, int num_gvec_loc__, int num_beta__, double const *atom_pos__, int const *gvx__, int const *gvy__, int const *gvz__, double *phase_factors__, double const *dm__, double *dm_pw__, int stream_id__)
void	sum_q_pw_dm_pw_gpu (int num_gvec_loc__, int nbf__, double const *q_pw__, int ldq__, double const *dm_pw__, int ldd__, double const *sym_weight__, std::complex< double > *rho_pw__, int stream_id__)
auto	sirius::get_rho_up_dn (int num_mag_dims__, double rho__, r3::vector< double > mag__)
	Use Kuebler's trick to get rho_up and rho_dn from density and magnetisation. More...
void	sirius::copy (Density const &src__, Density &dest__)
template<bool add_pseudo_core__>
std::array< std::unique_ptr< Smooth_periodic_function< double > >, 2 >	sirius::get_rho_up_dn (Density const &density__, double add_delta_rho_xc__=0.0, double add_delta_mag_xc__=0.0)

Detailed Description

Contains definition and partial implementation of sirius::Density class.

Definition in file density.hpp.

Function Documentation

update_density_rg_1_real_gpu_float()

void update_density_rg_1_real_gpu_float	(	int	size__,
		float const *	psi_rg__,
		float	wt__,
		float *	density_rg__
	)

Definition at line 105 of file density_rg.cu.

update_density_rg_1_real_gpu_double()

void update_density_rg_1_real_gpu_double	(	int	size__,
		double const *	psi_rg__,
		double	wt__,
		double *	density_rg__
	)

Definition at line 87 of file density_rg.cu.

generate_dm_pw_gpu()

void generate_dm_pw_gpu	(	int	num_atoms__,
		int	num_gvec_loc__,
		int	num_beta__,
		double const *	atom_pos__,
		int const *	gvx__,
		int const *	gvy__,
		int const *	gvz__,
		double *	phase_factors__,
		double const *	dm__,
		double *	dm_pw__,
		int	stream_id__
	)

Definition at line 60 of file generate_dm_pw.cu.