#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "scf.h"
Go to the source code of this file.
Functions | |
void | do_tdhf_dynamics (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, const Molecule &extraCharges, const SCF::MatOptions &matOpts, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, const symmMatrix &FockMatrix, const symmMatrix &densityMatrix, const symmMatrix &S_symm, const triangMatrix &invCholFactor) |
void do_tdhf_dynamics | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo & | integralInfo, | |||
const Molecule & | molecule, | |||
const Molecule & | extraCharges, | |||
const SCF::MatOptions & | matOpts, | |||
const JK::ExchWeights & | CAM_params, | |||
const JK::Params & | J_K_params, | |||
const symmMatrix & | FockMatrix, | |||
const symmMatrix & | densityMatrix, | |||
const symmMatrix & | S_symm, | |||
const triangMatrix & | invCholFactor | |||
) |
References Molecule::atoms, Atom::charge, mat::MatrixBase< Treal, Tmatrix >::clear(), compute_exp_of_matrix(), compute_h_core_matrix_sparse(), compute_operator_matrix_sparse_symm(), compute_U_X_Udagger(), Atom::coords, ComplexMatrix::copy(), do_output(), mat::MatrixSymmetric< Treal, Tmatrix >::frob_diff(), get_curr_electric_field(), get_Fock_matrix_in_ort_basis(), ComplexMatrix::im, ComplexMatrix::initialize(), SCF::MatOptions::inversePermutationHML, LOG_AREA_SCF, LOG_CAT_ERROR, LOG_CAT_INFO, Molecule::noOfAtoms, BasisInfoStruct::noOfBasisFuncs, SCF::MatOptions::permutationHML, ComplexMatrix::re, ComplexMatrix::rescale_im(), mat::MatrixBase< Treal, Tmatrix >::resetSizesAndBlocks(), SCF::MatOptions::size_block_info, mat::MatrixGeneral< Treal, Tmatrix >::trace_ab(), mat::transpose(), and vectorLength().
Referenced by SCF_restricted::do_electron_dynamics().