28 #ifndef INTEGRAL_MATRIX_WRAPPERS_HEADER
29 #define INTEGRAL_MATRIX_WRAPPERS_HEADER
43 std::vector<int>
const & permutationHML);
49 std::vector<int>
const & permutationHML);
58 std::vector<int>
const & permutationHML);
67 std::vector<int>
const & permutationHML);
77 std::vector<int>
const & permutationHML,
78 std::vector<int>
const & inversePermutationHML);
87 std::vector<int>
const & permutationHML,
88 std::vector<int>
const & inversePermutationHML);
double ergo_real
Definition: realtype.h:53
Definition: integrals_2el.h:36
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
int compute_V_sparse(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, symmMatrix &V, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:44
Definition: integral_info.h:120
int compute_K_by_boxes_sparse_nosymm(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, normalMatrix &K, normalMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
Definition: integral_matrix_wrappers.cc:586
int compute_operator_matrix_sparse_symm(const BasisInfoStruct &basisInfo, int pow_x, int pow_y, int pow_z, symmMatrix &A_symm, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:193
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
Definition: basisinfo.h:111
Header file with typedefs for matrix and vector types.
int compute_overlap_matrix_sparse(const BasisInfoStruct &basisInfo, symmMatrix &S_symm, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:166
int compute_J_by_boxes_sparse(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, symmMatrix &J, const symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:267
int compute_K_by_boxes_sparse(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, symmMatrix &K, symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
Returns the exchange matrix multiplied by 0.5.
Definition: integral_matrix_wrappers.cc:465