votca::xtp::AOTransform Class Reference

#include <aotransform.h>

Static Public Member Functions
static std::array< int, 9 >	n_orbitals ()
static std::array< int, 165 >	nx ()
static std::array< int, 165 >	ny ()
static std::array< int, 165 >	nz ()
static std::array< int, 165 >	i_less_x ()
static std::array< int, 165 >	i_less_y ()
static std::array< int, 165 >	i_less_z ()
static std::array< int, 120 >	i_more_x ()
static std::array< int, 120 >	i_more_y ()
static std::array< int, 120 >	i_more_z ()
static Index	getBlockSize (Index lmax)
static Eigen::VectorXd	XIntegrate (Index size, double U)
static double	getNorm (L l, const AOGaussianPrimitive &gaussian)
template<typename Matrix >
static Matrix	tform (L l_row, L l_col, const Matrix &cartesian)
	transforms a cartesian shell to a spherical cartesian shell

Detailed Description

Definition at line 73 of file aotransform.h.

Member Function Documentation

getBlockSize()

Index votca::xtp::AOTransform::getBlockSize ( Index  lmax )

static

Definition at line 151 of file aotransform.cc.

getNorm()

double votca::xtp::AOTransform::getNorm ( L  l, const AOGaussianPrimitive &  gaussian  )

static

Definition at line 26 of file aotransform.cc.

i_less_x()

std::array< int, 165 > votca::xtp::AOTransform::i_less_x ( )

static

Definition at line 197 of file aotransform.cc.

i_less_y()

std::array< int, 165 > votca::xtp::AOTransform::i_less_y ( )

static

Definition at line 211 of file aotransform.cc.

i_less_z()

std::array< int, 165 > votca::xtp::AOTransform::i_less_z ( )

static

Definition at line 226 of file aotransform.cc.

i_more_x()

std::array< int, 120 > votca::xtp::AOTransform::i_more_x ( )

static

Definition at line 241 of file aotransform.cc.

i_more_y()

std::array< int, 120 > votca::xtp::AOTransform::i_more_y ( )

static

Definition at line 253 of file aotransform.cc.

i_more_z()

std::array< int, 120 > votca::xtp::AOTransform::i_more_z ( )

static

Definition at line 265 of file aotransform.cc.

n_orbitals()

std::array< int, 9 > votca::xtp::AOTransform::n_orbitals ( )

static

Definition at line 160 of file aotransform.cc.

nx()

std::array< int, 165 > votca::xtp::AOTransform::nx ( )

static

Definition at line 164 of file aotransform.cc.

ny()

std::array< int, 165 > votca::xtp::AOTransform::ny ( )

static

Definition at line 175 of file aotransform.cc.

nz()

std::array< int, 165 > votca::xtp::AOTransform::nz ( )

static

Definition at line 186 of file aotransform.cc.

tform()

template<typename Matrix >

template Eigen::MatrixXcd votca::xtp::AOTransform::tform ( L  l_row, L  l_col, const Matrix &  cartesian  )

static

transforms a cartesian shell to a spherical cartesian shell

multiplies rows and columns of matrix cartesian, returns Matrix

Definition at line 54 of file aotransform.cc.

XIntegrate()

Eigen::VectorXd votca::xtp::AOTransform::XIntegrate ( Index  size, double  U  )

static

Definition at line 102 of file aotransform.cc.

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The documentation for this class was generated from the following files:

• xtp/include/votca/xtp/aotransform.h
• xtp/src/libxtp/aomatrices/aotransform.cc