votca 2026-dev
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votca::xtp::Orb2Diabat Class Referencefinal

#include <orb2diabat.h>

Inheritance diagram for votca::xtp::Orb2Diabat:
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Collaboration diagram for votca::xtp::Orb2Diabat:
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Public Member Functions

 Orb2Diabat ()=default
 ~Orb2Diabat ()=default
std::string Identify () const
 Calculator name.
Public Member Functions inherited from votca::xtp::QMTool
 QMTool ()=default
 ~QMTool () override=default
std::string Package () const final
 Package name.
void Initialize (const tools::Property &options) final
 Initializes a calculator from an XML file with options.
bool Evaluate ()
Public Member Functions inherited from votca::tools::Calculator
 Calculator ()=default
virtual ~Calculator ()=default
void setnThreads (Index nThreads)
 Sets number of threads to use.

Protected Member Functions

void ParseOptions (const tools::Property &options)
bool Run ()

Private Attributes

std::string orbfile_
std::string spin_
Index nstates_ = 0
Logger log_

Additional Inherited Members

Protected Attributes inherited from votca::xtp::QMTool
std::string job_name_
Protected Attributes inherited from votca::tools::Calculator
Index nThreads_
bool maverick_

Detailed Description

Exports BSE states for the external diabatization code Diabat 2.0: job_name.fchk (BSE orbitals, Diabat mofile) and job_name_singlet.diabat / job_name_triplet.diabat (Diabat native statefile).

Definition at line 35 of file orb2diabat.h.

Constructor & Destructor Documentation

◆ Orb2Diabat()

votca::xtp::Orb2Diabat::Orb2Diabat ( )
default

◆ ~Orb2Diabat()

votca::xtp::Orb2Diabat::~Orb2Diabat ( )
default

Member Function Documentation

◆ Identify()

std::string votca::xtp::Orb2Diabat::Identify ( ) const
inlinevirtual

Calculator name.

This name is used to register a calculator in a Factory It the name of the XML file with the default calculator options stored in VOTCASHARE

Returns
calculator name

Implements votca::xtp::QMTool.

Definition at line 40 of file orb2diabat.h.

◆ ParseOptions()

void votca::xtp::Orb2Diabat::ParseOptions ( const tools::Property & options)
protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 32 of file orb2diabat.cc.

◆ Run()

bool votca::xtp::Orb2Diabat::Run ( )
protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 38 of file orb2diabat.cc.

Member Data Documentation

◆ log_

Logger votca::xtp::Orb2Diabat::log_
private

Definition at line 50 of file orb2diabat.h.

◆ nstates_

Index votca::xtp::Orb2Diabat::nstates_ = 0
private

Definition at line 49 of file orb2diabat.h.

◆ orbfile_

std::string votca::xtp::Orb2Diabat::orbfile_
private

Definition at line 47 of file orb2diabat.h.

◆ spin_

std::string votca::xtp::Orb2Diabat::spin_
private

Definition at line 48 of file orb2diabat.h.

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