tdhf_dynamics.cc File Reference

#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)

Function Documentation

static void compute_exp_of_matrix ( ComplexMatrix U,
const ComplexMatrix X,
mat::SizesAndBlocks  size_block_info,
int  n,
std::vector< int > const &  inversePermutationHML 
) [static]

static void compute_U_X_Udagger ( ComplexMatrix result,
const ComplexMatrix U,
const ComplexMatrix X,
mat::SizesAndBlocks  size_block_info 
) [static]

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 get_curr_electric_field ( ergo_real electricField,
ergo_real  t 
) [static]

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]

static ergo_real vectorLength ( ergo_real  x,
ergo_real  y,
ergo_real  z 
) [static]


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