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) |
static void compute_exp_of_matrix | ( | ComplexMatrix & | U, |
const ComplexMatrix & | X, | ||
mat::SizesAndBlocks | size_block_info, | ||
int | n, | ||
std::vector< int > const & | inversePermutationHML | ||
) | [static] |
References ComplexMatrix::initialize(), ComplexMatrix::re, ComplexMatrix::im, ComplexMatrix::copy(), ComplexMatrix::product(), ComplexMatrix::add(), and LOG_AREA_SCF.
Referenced by do_tdhf_dynamics().
static void compute_U_X_Udagger | ( | ComplexMatrix & | result, |
const ComplexMatrix & | U, | ||
const ComplexMatrix & | X, | ||
mat::SizesAndBlocks | size_block_info | ||
) | [static] |
References ComplexMatrix::initialize(), ComplexMatrix::product(), and ComplexMatrix::do_conjugate().
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 | ||
) |
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().
References pi.
Referenced by do_tdhf_dynamics().
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] |
Referenced by do_tdhf_dynamics().