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

Charge-response parametrization of a molecule with xtpdft: the charge-response matrix Pi (.crm) and the residual polarizabilities (.mps, from a template with the permanent multipoles), from central finite differences of SCFs in Hirshfeld-localized potentials and uniform fields (see ChargeResponseFit). More...

#include <crfit.h>

Inheritance diagram for votca::xtp::CRFit:
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Public Member Functions

std::string Identify () const final
 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) final
bool Run () final

Private Member Functions

std::string MethodLabel () const
void WriteCrm (const QMMolecule &mol, const ChargeResponseFit::Result &r) const
void WriteJson (const QMMolecule &mol, const ChargeResponseFit::Result &r) const
void WriteMps (const QMMolecule &mol, const ChargeResponseFit::Result &r) const

Private Attributes

Logger log_
tools::Property dftoptions_
std::string xyzfile_
std::string mpsfile_
std::string output_
ChargeResponseFit::FitOptions fit_
double scf_error_ = 1e-9

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

Charge-response parametrization of a molecule with xtpdft: the charge-response matrix Pi (.crm) and the residual polarizabilities (.mps, from a template with the permanent multipoles), from central finite differences of SCFs in Hirshfeld-localized potentials and uniform fields (see ChargeResponseFit).

Definition at line 40 of file crfit.h.

Member Function Documentation

◆ Identify()

std::string votca::xtp::CRFit::Identify ( ) const
inlinefinalvirtual

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 42 of file crfit.h.

◆ MethodLabel()

std::string votca::xtp::CRFit::MethodLabel ( ) const
private

Definition at line 126 of file crfit.cc.

◆ ParseOptions()

void votca::xtp::CRFit::ParseOptions ( const tools::Property & options)
finalprotectedvirtual

Implements votca::xtp::QMTool.

Definition at line 41 of file crfit.cc.

◆ Run()

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

Implements votca::xtp::QMTool.

Definition at line 79 of file crfit.cc.

◆ WriteCrm()

void votca::xtp::CRFit::WriteCrm ( const QMMolecule & mol,
const ChargeResponseFit::Result & r ) const
private

Definition at line 136 of file crfit.cc.

◆ WriteJson()

void votca::xtp::CRFit::WriteJson ( const QMMolecule & mol,
const ChargeResponseFit::Result & r ) const
private

Definition at line 186 of file crfit.cc.

◆ WriteMps()

void votca::xtp::CRFit::WriteMps ( const QMMolecule & mol,
const ChargeResponseFit::Result & r ) const
private

Definition at line 230 of file crfit.cc.

Member Data Documentation

◆ dftoptions_

tools::Property votca::xtp::CRFit::dftoptions_
private

Definition at line 58 of file crfit.h.

◆ fit_

ChargeResponseFit::FitOptions votca::xtp::CRFit::fit_
private

Definition at line 62 of file crfit.h.

◆ log_

Logger votca::xtp::CRFit::log_
mutableprivate

Definition at line 57 of file crfit.h.

◆ mpsfile_

std::string votca::xtp::CRFit::mpsfile_
private

Definition at line 60 of file crfit.h.

◆ output_

std::string votca::xtp::CRFit::output_
private

Definition at line 61 of file crfit.h.

◆ scf_error_

double votca::xtp::CRFit::scf_error_ = 1e-9
private

Definition at line 63 of file crfit.h.

◆ xyzfile_

std::string votca::xtp::CRFit::xyzfile_
private

Definition at line 59 of file crfit.h.

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