votca::xtp::GMHDiabatization Class Reference

#include <gmhdiabatization.h>

Collaboration diagram for votca::xtp::GMHDiabatization:

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

Private Member Functions
Eigen::Vector3d	transition_dipole (QMState state1, QMState state2)

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_

Detailed Description

Definition at line 35 of file gmhdiabatization.h.

Constructor & Destructor Documentation

GMHDiabatization() [1/2]

votca::xtp::GMHDiabatization::GMHDiabatization

(

)

GMHDiabatization() [2/2]

votca::xtp::GMHDiabatization::GMHDiabatization ( Orbitals & orbitals1, Orbitals & orbitals2, Logger * log, Index state_idx_1, Index state_idx_2, std::string qmstate )

inline

Definition at line 39 of file gmhdiabatization.h.

Member Function Documentation

adiabatic_energies()

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

inline

Definition at line 51 of file gmhdiabatization.h.

calculate_coupling()

std::pair< double, double > votca::xtp::GMHDiabatization::calculate_coupling

(

)

Definition at line 65 of file gmhdiabatization.cc.

configure()

void votca::xtp::GMHDiabatization::configure

(

)

Definition at line 30 of file gmhdiabatization.cc.

transition_dipole()

Eigen::Vector3d votca::xtp::GMHDiabatization::transition_dipole ( QMState state1, QMState state2 )

private

Definition at line 105 of file gmhdiabatization.cc.

Member Data Documentation

dftbasis_

AOBasis votca::xtp::GMHDiabatization::dftbasis_

private

Definition at line 61 of file gmhdiabatization.h.

E1_

double votca::xtp::GMHDiabatization::E1_

private

Definition at line 67 of file gmhdiabatization.h.

E2_

double votca::xtp::GMHDiabatization::E2_

private

Definition at line 68 of file gmhdiabatization.h.

orbitals1_

Orbitals& votca::xtp::GMHDiabatization::orbitals1_

private

Definition at line 56 of file gmhdiabatization.h.

orbitals2_

Orbitals& votca::xtp::GMHDiabatization::orbitals2_

private

Definition at line 57 of file gmhdiabatization.h.

pLog_

Logger* votca::xtp::GMHDiabatization::pLog_

private

Definition at line 59 of file gmhdiabatization.h.

qmstate_str_

std::string votca::xtp::GMHDiabatization::qmstate_str_

private

Definition at line 65 of file gmhdiabatization.h.

qmtype_

QMStateType votca::xtp::GMHDiabatization::qmtype_

private

Definition at line 58 of file gmhdiabatization.h.

state_idx_1_

Index votca::xtp::GMHDiabatization::state_idx_1_

private

Definition at line 63 of file gmhdiabatization.h.

state_idx_2_

Index votca::xtp::GMHDiabatization::state_idx_2_

private

Definition at line 64 of file gmhdiabatization.h.

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

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