source/electron_dynamics/tdhf_dynamics.h File Reference

Implementation of TDHF electron dynamics, explicitly propagating the electron density in time in the precence of a time-dependent electric field. More...

#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "scf.h"
#include "electron_dynamics.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, const ED::Params &params)

Detailed Description

Implementation of TDHF electron dynamics, explicitly propagating the electron density in time in the precence of a time-dependent electric field.

Author:
: Elias Rudberg responsible

Function Documentation

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,
const ED::Params params 
)

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