#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "integrals_2el.h"
Go to the source code of this file.
Functions | |
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) |
int | compute_overlap_matrix_sparse (const BasisInfoStruct &basisInfo, symmMatrix &S_symm, std::vector< int > const &permutationHML) |
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) |
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) |
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. | |
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) |
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 | |||
) |
References mat::MatrixSymmetric< Treal, Tmatrix >::assign_from_sparse(), compute_J_by_boxes_linear(), do_output(), get_basis_func_pair_list_2el(), mat::MatrixSymmetric< Treal, Tmatrix >::get_values(), LOG_AREA_DENSFROMF, LOG_AREA_SCF, LOG_CAT_ERROR, LOG_CAT_INFO, mat::MatrixBase< Treal, Tmatrix >::maxAbsValue(), BasisInfoStruct::noOfBasisFuncs, output_current_memory_usage(), JK::Params::threshold_J, and mat::FileWritable::writeAndReadAll().
Referenced by Jworkertest::ComputeMatrix(), Jworker::ComputeMatrix(), get_2e_matrices_and_energy_restricted_open(), get_2e_matrices_and_energy_simple_HF_sparse_unrestricted(), get_2e_matrices_and_energy_simple_sparse_unrestricted(), get_2e_matrix_and_energy_simple_HF_sparse(), get_2e_matrix_and_energy_simple_sparse(), get_Fock_matrix_in_ort_basis(), and main().
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.
To get the correct value multiply K by 2.
References mat::MatrixSymmetric< Treal, Tmatrix >::assign_from_sparse(), compute_K_by_boxes(), create_CSR_for_K(), do_output(), ergo_CSR_destroy(), ergo_CSR_get_nvalues(), ergo_CSR_get_values(), get_CSR_from_symmMatrix(), LOG_AREA_SCF, LOG_CAT_ERROR, BasisInfoStruct::noOfBasisFuncs, output_current_memory_usage(), mat::FileWritable::readFromFile(), and mat::FileWritable::writeToFile().
Referenced by Kworker::ComputeMatrix(), get_2e_matrices_and_energy_restricted_open(), get_2e_matrices_and_energy_simple_HF_sparse_unrestricted(), get_2e_matrices_and_energy_simple_sparse_unrestricted(), get_2e_matrix_and_energy_simple_HF_sparse(), get_2e_matrix_and_energy_simple_sparse(), and main().
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 | |||
) |
References mat::MatrixGeneral< Treal, Tmatrix >::assign_from_sparse(), compute_K_by_boxes(), create_CSR_for_K(), do_output(), ergo_CSR_destroy(), ergo_CSR_get_nvalues(), ergo_CSR_get_values(), get_CSR_from_normalMatrix(), LOG_AREA_SCF, LOG_CAT_ERROR, BasisInfoStruct::noOfBasisFuncs, output_current_memory_usage(), mat::FileWritable::readFromFile(), and mat::FileWritable::writeToFile().
Referenced by get_Fock_matrix_in_ort_basis(), and main().
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 | |||
) |
References mat::MatrixGeneral< Treal, Tmatrix >::assign_from_sparse(), mat::MatrixBase< Treal, Tmatrix >::clear(), compute_operator_matrix_sparse(), do_output(), LOG_AREA_SCF, LOG_CAT_ERROR, BasisInfoStruct::noOfBasisFuncs, mat::FileWritable::readFromFile(), and mat::FileWritable::writeToFile().
Referenced by compute_dipole_moment_onecoord(), compute_h_core_matrix_sparse(), compute_overlap_matrix_sparse(), and do_tdhf_dynamics().
int compute_overlap_matrix_sparse | ( | const BasisInfoStruct & | basisInfo, | |
symmMatrix & | S_symm, | |||
std::vector< int > const & | permutationHML | |||
) |
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 | |||
) |
References mat::MatrixSymmetric< Treal, Tmatrix >::assign_from_sparse(), Molecule::atoms, Atom::charge, compute_V_linear(), do_output(), get_basis_func_pair_list_1el(), LOG_AREA_SCF, LOG_CAT_ERROR, LOG_CAT_INFO, Molecule::noOfAtoms, and BasisInfoStruct::noOfBasisFuncs.
Referenced by compute_h_core_matrix_sparse(), test_S_V_comparison(), test_V_by_explicit_comparison(), and test_V_by_explicit_comparison_tight().