45 std::vector<int>
const & permutationHML,
Code for setting up basis functions starting from shells.
Representation of a molecule as a set of nuclei and total charge.
Definition molecule.h:87
Describes dimensions of matrix and its blocks on all levels.
Definition SizesAndBlocks.h:45
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)
Definition dipole_moment.cc:74
void get_dipole_moment_fullmat(int n, const ergo_real *densityMatrix, const BasisInfoStruct &basisInfo, const Molecule &molecule, int logArea, const char *label)
Definition dipole_moment.cc:91
Header file with typedefs for matrix and vector types.
double ergo_real
Definition realtype.h:69
Definition basisinfo.h:112
MatrixSymmetric< real, matri > symmMatrix
Definition test_LanczosSeveralLargestEig.cc:69