ergo
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#include <cstring>
#include "tdhf_dynamics.h"
#include "scf_utils.h"
#include "output.h"
#include "pi.h"
#include "integral_matrix_wrappers.h"
#include "integrals_2el_explicit.h"
Classes | |
struct | ComplexMatrix |
Functions | |
static void | get_Fock_matrix_in_ort_basis (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, normalMatrix &F_ort, const normalMatrix &D_ort, const triangMatrix &invCholFactor, const symmMatrix &H_core_Matrix, const mat::SizesAndBlocks &size_block_info, const symmMatrix &refFockMatrix, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, bool realPart) |
static void | compute_exp_of_matrix (ComplexMatrix &U, const ComplexMatrix &X, mat::SizesAndBlocks size_block_info, int n, std::vector< int > const &inversePermutationHML) |
static void | compute_U_X_Udagger (ComplexMatrix &result, const ComplexMatrix &U, const ComplexMatrix &X, mat::SizesAndBlocks size_block_info) |
static void | get_curr_electric_field (ergo_real *electricField, ergo_real t) |
static ergo_real | vectorLength (ergo_real x, ergo_real y, ergo_real z) |
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) |
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References ComplexMatrix::add(), ComplexMatrix::copy(), ComplexMatrix::im, ComplexMatrix::initialize(), LOG_AREA_SCF, ComplexMatrix::product(), and ComplexMatrix::re.
Referenced by do_tdhf_dynamics().
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References ComplexMatrix::do_conjugate(), ComplexMatrix::initialize(), and ComplexMatrix::product().
Referenced by do_tdhf_dynamics().
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 | ||
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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().
References pi.
Referenced by do_tdhf_dynamics().
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References compute_J_by_boxes_sparse(), compute_K_by_boxes_sparse_nosymm(), do_output(), mat::MatrixGeneral< Treal, Tmatrix >::frob(), mat::MatrixGeneral< Treal, Tmatrix >::frob_diff(), LOG_AREA_SCF, LOG_CAT_INFO, mat::MatrixBase< Treal, Tmatrix >::resetSizesAndBlocks(), and mat::transpose().
Referenced by do_tdhf_dynamics().
Referenced by do_tdhf_dynamics().