28 #ifndef INTEGRAL_MATRIX_WRAPPERS_HEADER 29 #define INTEGRAL_MATRIX_WRAPPERS_HEADER 43 std::vector<int>
const & permutationHML);
53 std::vector<int>
const & permutationHML,
64 std::vector<int>
const & permutationHML);
72 std::vector<int>
const & permutationHML);
78 std::vector<int>
const & permutationHML);
87 std::vector<int>
const & permutationHML);
96 std::vector<int>
const & permutationHML);
106 std::vector<int>
const & permutationHML,
107 std::vector<int>
const & inversePermutationHML);
116 std::vector<int>
const & permutationHML,
117 std::vector<int>
const & inversePermutationHML);
ergo_real get_electron_nuclear_attraction_energy(const IntegralInfo &integralInfo, const Molecule &molecule, const BasisInfoStruct &basisInfo, const symmMatrix &D, ergo_real threshold_integrals_1el, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:201
double ergo_real
Definition: realtype.h:53
Normal matrix.
Definition: MatrixBase.h:47
int compute_gradient_of_nucl_and_trDV(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, ergo_real *result_gradient_list)
Definition: integral_matrix_wrappers.cc:136
Definition: integrals_2el.h:36
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:37
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
int compute_T_sparse(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, symmMatrix &T, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:226
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:57
Definition: integral_info.h:130
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:737
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:344
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:317
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:418
Symmetric matrix.
Definition: MatrixBase.h:49
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:616