votca::xtp::FCDDiabatization Class Reference

#include <fcddiabatization.h>

Collaboration diagram for votca::xtp::FCDDiabatization:

Public Member Functions
	FCDDiabatization ()
	FCDDiabatization (Orbitals &orbitals1, Orbitals &orbitals2, Logger *log, Index state_idx_1, Index state_idx_2, std::string qmstate, std::vector< QMFragment< BSE_Population > > fragments)
void	configure ()
double	calculate_coupling ()
const std::pair< double, double >	adiabatic_energies ()

Private Attributes
Orbitals &	orbitals1_
Orbitals &	orbitals2_
QMStateType	qmtype_
Logger *	pLog_
AOBasis	dftbasis_
Index	state_idx_1_
Index	state_idx_2_
std::string	qmstate_str_
double	E1_
double	E2_
std::vector< QMFragment< BSE_Population > >	fragments_

Detailed Description

Definition at line 36 of file fcddiabatization.h.

Constructor & Destructor Documentation

FCDDiabatization() [1/2]

votca::xtp::FCDDiabatization::FCDDiabatization

(

)

FCDDiabatization() [2/2]

votca::xtp::FCDDiabatization::FCDDiabatization ( Orbitals &  orbitals1, Orbitals &  orbitals2, Logger *  log, Index  state_idx_1, Index  state_idx_2, std::string  qmstate, std::vector< QMFragment< BSE_Population > >  fragments  )

inline

Definition at line 40 of file fcddiabatization.h.

Member Function Documentation

adiabatic_energies()

const std::pair< double, double > votca::xtp::FCDDiabatization::adiabatic_energies ( )

inline

Definition at line 54 of file fcddiabatization.h.

calculate_coupling()

double votca::xtp::FCDDiabatization::calculate_coupling

(

)

Definition at line 66 of file fcddiabatization.cc.

configure()

void votca::xtp::FCDDiabatization::configure

(

)

Definition at line 31 of file fcddiabatization.cc.

Member Data Documentation

dftbasis_

AOBasis votca::xtp::FCDDiabatization::dftbasis_

private

Definition at line 64 of file fcddiabatization.h.

E1_

double votca::xtp::FCDDiabatization::E1_

private

Definition at line 70 of file fcddiabatization.h.

E2_

double votca::xtp::FCDDiabatization::E2_

private

Definition at line 71 of file fcddiabatization.h.

fragments_

std::vector<QMFragment<BSE_Population> > votca::xtp::FCDDiabatization::fragments_

private

Definition at line 73 of file fcddiabatization.h.

orbitals1_

Orbitals& votca::xtp::FCDDiabatization::orbitals1_

private

Definition at line 59 of file fcddiabatization.h.

orbitals2_

Orbitals& votca::xtp::FCDDiabatization::orbitals2_

private

Definition at line 60 of file fcddiabatization.h.

pLog_

Logger* votca::xtp::FCDDiabatization::pLog_

private

Definition at line 62 of file fcddiabatization.h.

qmstate_str_

std::string votca::xtp::FCDDiabatization::qmstate_str_

private

Definition at line 68 of file fcddiabatization.h.

qmtype_

QMStateType votca::xtp::FCDDiabatization::qmtype_

private

Definition at line 61 of file fcddiabatization.h.

state_idx_1_

Index votca::xtp::FCDDiabatization::state_idx_1_

private

Definition at line 66 of file fcddiabatization.h.

state_idx_2_

Index votca::xtp::FCDDiabatization::state_idx_2_

private

Definition at line 67 of file fcddiabatization.h.

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The documentation for this class was generated from the following files:

• xtp/include/votca/xtp/fcddiabatization.h
• xtp/src/libxtp/fcddiabatization.cc