ergo
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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 do_output(), LOG_CAT_INFO, LOG_AREA_SCF, mat::MatrixBase::resetSizesAndBlocks(), SCF::MatOptions::size_block_info, mat::transpose(), mat::MatrixSymmetric::frob_diff(), compute_operator_matrix_sparse_symm(), SCF::MatOptions::permutationHML, ComplexMatrix::initialize(), ComplexMatrix::im, mat::MatrixBase::clear(), ComplexMatrix::re, get_curr_electric_field(), compute_h_core_matrix_sparse(), LOG_CAT_ERROR, get_Fock_matrix_in_ort_basis(), SCF::MatOptions::inversePermutationHML, ComplexMatrix::copy(), ComplexMatrix::rescale_im(), BasisInfoStruct::noOfBasisFuncs, compute_exp_of_matrix(), compute_U_X_Udagger(), mat::MatrixGeneral::trace_ab(), Molecule::noOfAtoms, Molecule::atoms, Atom::charge, Atom::coords, and vectorLength().
Referenced by SCF_restricted::do_electron_dynamics().