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

#include <podcouplingtool.h>

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

 PodCouplingTool ()=default
 ~PodCouplingTool ()=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 &user_options) final
bool Run () final

Private Attributes

std::string orb_file_
Logger log_
std::vector< Index > fragment_A_atoms_
std::vector< Index > fragment_B_atoms_
Index numberofstatesA_
Index numberofstatesB_
bool write_cube_files_
Eigen::Array< Index, 3, 1 > cube_steps_
double cube_padding_

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

Definition at line 44 of file podcouplingtool.h.

Constructor & Destructor Documentation

◆ PodCouplingTool()

votca::xtp::PodCouplingTool::PodCouplingTool ( )
default

◆ ~PodCouplingTool()

votca::xtp::PodCouplingTool::~PodCouplingTool ( )
default

Member Function Documentation

◆ Identify()

std::string votca::xtp::PodCouplingTool::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 49 of file podcouplingtool.h.

◆ ParseOptions()

void votca::xtp::PodCouplingTool::ParseOptions ( const tools::Property & user_options)
finalprotectedvirtual

Implements votca::xtp::QMTool.

Definition at line 29 of file podcouplingtool.cc.

◆ Run()

bool votca::xtp::PodCouplingTool::Run ( )
finalprotectedvirtual

Implements votca::xtp::QMTool.

Definition at line 90 of file podcouplingtool.cc.

Member Data Documentation

◆ cube_padding_

double votca::xtp::PodCouplingTool::cube_padding_
private

Definition at line 82 of file podcouplingtool.h.

◆ cube_steps_

Eigen::Array<Index, 3, 1> votca::xtp::PodCouplingTool::cube_steps_
private

Definition at line 81 of file podcouplingtool.h.

◆ fragment_A_atoms_

std::vector<Index> votca::xtp::PodCouplingTool::fragment_A_atoms_
private

Definition at line 59 of file podcouplingtool.h.

◆ fragment_B_atoms_

std::vector<Index> votca::xtp::PodCouplingTool::fragment_B_atoms_
private

Definition at line 60 of file podcouplingtool.h.

◆ log_

Logger votca::xtp::PodCouplingTool::log_
private

Definition at line 57 of file podcouplingtool.h.

◆ numberofstatesA_

Index votca::xtp::PodCouplingTool::numberofstatesA_
private

Definition at line 71 of file podcouplingtool.h.

◆ numberofstatesB_

Index votca::xtp::PodCouplingTool::numberofstatesB_
private

Definition at line 72 of file podcouplingtool.h.

◆ orb_file_

std::string votca::xtp::PodCouplingTool::orb_file_
private

Definition at line 56 of file podcouplingtool.h.

◆ write_cube_files_

bool votca::xtp::PodCouplingTool::write_cube_files_
private

Definition at line 80 of file podcouplingtool.h.

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