votca 2025.1-dev
 
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Public Member Functions | Private Member Functions | Private Attributes | List of all members
votca::xtp::GMHDiabatization Class Reference

#include <gmhdiabatization.h>

Collaboration diagram for votca::xtp::GMHDiabatization:
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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.

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