snap_psibeta_half_tddft.cpp File Reference

#include "snap_psibeta_half_tddft.h"
#include "source_base/constants.h"
#include "source_base/math_integral.h"
#include "source_base/math_polyint.h"
#include "source_base/timer.h"
#include "source_base/ylm.h"
#include <vector>
#include <complex>
#include <cmath>

Include dependency graph for snap_psibeta_half_tddft.cpp:

Namespaces
namespace	module_rt

Functions
double	module_rt::interpolate_radial (const double *psi, int mesh, double inv_dk, double distance)
	Interpolate radial function value at a given distance using cubic interpolation.
void	module_rt::snap_psibeta_half_tddft (const LCAO_Orbitals &orb, const InfoNonlocal &infoNL_, std::vector< std::vector< std::complex< double > > > &nlm, const ModuleBase::Vector3< double > &R1, const int &T1, const int &L1, const int &m1, const int &N1, const ModuleBase::Vector3< double > &R0, const int &T0, const ModuleBase::Vector3< double > &A, const bool &calc_r)
	Main function to calculate overlap integrals <phi|exp^{-iAr}|beta> and its derivatives (if calc_r is true).