38#ifndef OPERATOR_MATRIX_HEADER
39#define OPERATOR_MATRIX_HEADER
63 std::vector<int> & nvaluesList,
64 std::vector< std::vector<int> > & colindList,
65 std::vector< std::vector<ergo_real> > & valuesList);
Code for setting up basis functions starting from shells.
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
int compute_operator_matrix_full(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, ergo_real *result)
Definition operator_matrix.cc:60
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.
Definition operator_matrix.cc:116
int compute_overlap_matrix(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, ergo_real *result)
Definition operator_matrix.cc:324
double ergo_real
Definition realtype.h:69
Definition basisinfo.h:112