votca 2024.2-dev
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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 165 of file aotransform.cc.

◆ getNorm()

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

Definition at line 40 of file aotransform.cc.

◆ i_less_x()

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

Definition at line 211 of file aotransform.cc.

◆ i_less_y()

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

Definition at line 225 of file aotransform.cc.

◆ i_less_z()

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

Definition at line 240 of file aotransform.cc.

◆ i_more_x()

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

Definition at line 255 of file aotransform.cc.

◆ i_more_y()

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

Definition at line 267 of file aotransform.cc.

◆ i_more_z()

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

Definition at line 279 of file aotransform.cc.

◆ n_orbitals()

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

Definition at line 174 of file aotransform.cc.

◆ nx()

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

Definition at line 178 of file aotransform.cc.

◆ ny()

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

Definition at line 189 of file aotransform.cc.

◆ nz()

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

Definition at line 200 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 68 of file aotransform.cc.

◆ XIntegrate()

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

Definition at line 116 of file aotransform.cc.


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