cal_pLpR.cpp File Reference

#include <cmath>
#include <vector>
#include <map>
#include <tuple>
#include <complex>
#include <fstream>
#include <memory>
#include "source_cell/unitcell.h"
#include "source_base/spherical_bessel_transformer.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"
#include "source_io/module_parameter/parameter.h"
#include "source_io/module_hs/cal_pLpR.h"
#include "source_base/formatter.h"
#include "source_base/parallel_common.h"

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Functions
double	_lambda_plus (const int l, const int m)
double	_lambda_minus (const int l, const int m)

Variables
const std::complex< double >	i = {0., 1.}
const double	invsqrt2 = std::sqrt(2) * 0.5

Function Documentation

_lambda_minus()

double _lambda_minus	(	const int	l,
		const int	m
	)

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_lambda_plus()

double _lambda_plus	(	const int	l,
		const int	m
	)

FIXME: the following part will be transfered to TwoCenterIntegrator soon

Notation

ylm: complex spherical harmonics slm: solid (real) spherical harmonics

Changelog

Switch to support the solid spherical harmonics to keep consistent with implementations of other parts. Formulation (in Chinese): https://my.feishu.cn/wiki/D0enwcUKfiJgtSkJ5scc9Dagntc

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Variable Documentation

i

const std::complex<double> i = {0., 1.}

invsqrt2

const double invsqrt2 = std::sqrt(2) * 0.5