39 #ifndef INTEGRAL_MATRIX_WRAPPERS_HEADER 40 #define INTEGRAL_MATRIX_WRAPPERS_HEADER 54 std::vector<int>
const & permutationHML,
55 ergo_real & result_nuclearRepulsionEnergy);
64 std::vector<int>
const & permutationHML,
65 ergo_real & result_nuclearRepulsionEnergy);
75 std::vector<int>
const & permutationHML,
86 std::vector<int>
const & permutationHML);
95 std::vector<int>
const & permutationHML);
101 std::vector<int>
const & permutationHML);
112 std::vector<int>
const & matrixPermutationVec_A,
113 std::vector<int>
const & matrixPermutationVec_B);
122 std::vector<int>
const & permutationHML);
131 std::vector<int>
const & permutationHML);
141 std::vector<int>
const & permutationHML,
142 std::vector<int>
const & inversePermutationHML);
151 std::vector<int>
const & permutationHML,
152 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:304
double ergo_real
Definition: realtype.h:69
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:237
Definition: integrals_2el.h:44
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
Code for setting up basis functions starting from shells.
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:45
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
Definition: integral_info.h:147
MatrixGeneral< real, matri > normalMatrix
Definition: test_LanczosSeveralLargestEig.cc:71
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:892
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:522
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
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, ergo_real &result_nuclearRepulsionEnergy)
Definition: integral_matrix_wrappers.cc:86
Definition: basisinfo.h:112
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:423
int compute_T_sparse_linear(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, ergo_real boxSize, symmMatrix &T, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:331
int compute_R_matrix_sparse(const BasisInfoStruct &basisInfo_A, const BasisInfoStruct &basisInfo_B, normalMatrix &result_R, ergo_real sparse_threshold, std::vector< int > const &matrixPermutationVec_A, std::vector< int > const &matrixPermutationVec_B)
compute_R_matrix_sparse computes the overlap matrix between two different basis sets.
Definition: integral_matrix_wrappers.cc:446
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:596
int compute_V_sparse_hierarchical(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, symmMatrix &V, std::vector< int > const &permutationHML, ergo_real &result_nuclearRepulsionEnergy)
Definition: integral_matrix_wrappers.cc:168
Parameters related to integral evaluation.
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:794