density.cpp File Reference

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

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Namespaces
module	sirius
	Namespace of the SIRIUS library.

Functions
void	sirius::update_density_rg_1_real_gpu (int size__, float const *psi_rg__, float wt__, float *density_rg__)
void	sirius::update_density_rg_1_real_gpu (int size__, double const *psi_rg__, double wt__, double *density_rg__)
void	sirius::update_density_rg_1_complex_gpu (int size__, std::complex< float > const *psi_rg__, float wt__, float *density_rg__)
void	sirius::update_density_rg_1_complex_gpu (int size__, std::complex< double > const *psi_rg__, double wt__, double *density_rg__)
void	sirius::update_density_rg_2_gpu (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	sirius::update_density_rg_2_gpu (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__)
template<typename T >
static void	sirius::add_k_point_contribution_rg_collinear (fft::spfft_transform_type< T > &fft__, int ispn__, T w__, T const *inp_wf__, int nr__, bool gamma__, sddk::mdarray< T, 2 > &density_rg__)
	Compute non-magnetic or up- or dn- contribution of the wave-functions to the charge density. More...
template<typename T >
static void	sirius::add_k_point_contribution_rg_noncollinear (fft::spfft_transform_type< T > &fft__, T w__, T const *inp_wf_up__, T const *inp_wf_dn__, int nr__, sddk::mdarray< std::complex< T >, 1 > &psi_r_up__, sddk::mdarray< T, 2 > &density_rg__)
	Compute contribution to density and megnetisation from the 2-component spinor wave-functions. More...
template<typename T >
static void	sirius::add_k_point_contribution_dm_fplapw (Simulation_context const &ctx__, K_point< T > const &kp__, density_matrix_t &density_matrix__)
template<typename T , typename F >
static void	sirius::add_k_point_contribution_dm_pwpp_collinear (Simulation_context &ctx__, K_point< T > &kp__, beta_projectors_coeffs_t< T > &bp_coeffs__, density_matrix_t &density_matrix__)
template<typename T , typename F >
static void	sirius::add_k_point_contribution_dm_pwpp_noncollinear (Simulation_context &ctx__, K_point< T > &kp__, beta_projectors_coeffs_t< T > &bp_coeffs__, density_matrix_t &density_matrix__)
template<typename T , typename F >
static void	sirius::add_k_point_contribution_dm_pwpp (Simulation_context &ctx__, K_point< T > &kp__, density_matrix_t &density_matrix__)

Detailed Description

Contains implementation of sirius::Density class.

Definition in file density.cpp.