ergo
dipole_moment.h File Reference

Functionality for computing the dipole moment of a molecule for a given density matrix. More...

#include "matrix_typedefs.h"
#include "basisinfo.h"

Go to the source code of this file.

Functions

void get_dipole_moment (const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule, int logArea, const char *label)
 
void get_dipole_moment_fullmat (int n, const ergo_real *densityMatrix, const BasisInfoStruct &basisInfo, const Molecule &molecule, int logArea, const char *label)
 

Detailed Description

Functionality for computing the dipole moment of a molecule for a given density matrix.

Author
: Elias Rudberg responsible

Function Documentation

◆ get_dipole_moment()

void get_dipole_moment ( const symmMatrix & densityMatrix,
const BasisInfoStruct & basisInfo,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector< int > const & permutationHML,
const Molecule & molecule,
int logArea,
const char * label )

◆ get_dipole_moment_fullmat()

void get_dipole_moment_fullmat ( int n,
const ergo_real * densityMatrix,
const BasisInfoStruct & basisInfo,
const Molecule & molecule,
int logArea,
const char * label )