cal_pLpR.h File Reference

#include <cmath>
#include <vector>
#include <map>
#include <tuple>
#include <complex>
#include <memory>
#include "source_cell/unitcell.h"
#include "source_basis/module_nao/two_center_integrator.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_cell/module_neighbor/sltk_atom_arrange.h"

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Classes
class	ModuleIO::AngularMomentumCalculator

Namespaces
namespace	ModuleIO
	This class has two functions: restart psi from the previous calculation, and write psi to the disk.

Functions
std::complex< double >	ModuleIO::cal_LzijR (const std::unique_ptr< TwoCenterIntegrator > &calculator, const int it, const int ia, const int il, const int iz, const int mi, const int jt, const int ja, const int jl, const int jz, const int mj, const ModuleBase::Vector3< double > &vR)
	calculate the <phi_i|Lz|phi_j> matrix elements, in which the Lz are the angular momentum operators, |phi_i> and |phi_j> are the numerical atomic orbitals (NAOs).
std::complex< double >	ModuleIO::cal_LyijR (const std::unique_ptr< TwoCenterIntegrator > &calculator, const int it, const int ia, const int il, const int iz, const int im, const int jt, const int ja, const int jl, const int jz, const int jm, const ModuleBase::Vector3< double > &vR)
	calculate the <phi_i|Ly|phi_j> matrix elements, in which the Lz are the angular momentum operators, |phi_i> and |phi_j> are the numerical atomic orbitals (NAOs).
std::complex< double >	ModuleIO::cal_LxijR (const std::unique_ptr< TwoCenterIntegrator > &calculator, const int it, const int ia, const int il, const int iz, const int im, const int jt, const int ja, const int jl, const int jz, const int jm, const ModuleBase::Vector3< double > &vR)
	calculate the <phi_i|Lx|phi_j> matrix elements, in which the Lz are the angular momentum operators, |phi_i> and |phi_j> are the numerical atomic orbitals (NAOs).