operator_matrix.h File Reference

#include "integral_info.h"
#include "basisinfo.h"

Go to the source code of this file.

Functions

int compute_overlap_matrix (const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, ergo_real *result)
int compute_operator_matrix_full (const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, ergo_real *result)
int compute_operator_matrix_sparse (const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, int n_A, int n_B, std::vector< int > &nvaluesList, std::vector< std::vector< int > > &colindList, std::vector< std::vector< ergo_real > > &valuesList)
 computes the matrix of a dipole/quadrupole/etc operator.


Function Documentation

int compute_operator_matrix_full ( const BasisInfoStruct basisInfoA,
const BasisInfoStruct basisInfoB,
int  pow_x,
int  pow_y,
int  pow_z,
ergo_real result 
)

int compute_operator_matrix_sparse ( const BasisInfoStruct basisInfoA,
const BasisInfoStruct basisInfoB,
int  pow_x,
int  pow_y,
int  pow_z,
int  n_A,
int  n_B,
std::vector< int > &  nvaluesList,
std::vector< std::vector< int > > &  colindList,
std::vector< std::vector< ergo_real > > &  valuesList 
)

computes the matrix of a dipole/quadrupole/etc operator.

The columns and rows enumerate

Parameters:
basisInfoA and
basisInfoB respectively. The operator is in the form: X = (x^pow_x*y^pow_y*z^pow_z). The resulting matrix (possibly rectangular) is returned in nvaluesList, colindList, valuesList. Overlap matrix is associated with triple (0,0,0), X component of the dipole moment with (1,0,0), etc. The parameters
pow_x@param pow_y
pow_z determine the operator. The parameters
n_A@param n_B give the number of basis functions in each of the two basis sets. The result is stored using the lists
nvaluesList@param colindList
valuesList each having length n_A.

int compute_overlap_matrix ( const BasisInfoStruct basisInfoA,
const BasisInfoStruct basisInfoB,
ergo_real result 
)


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