pyxtp::XTPCalculators Class Reference

#include <xtp_bind_calculators.h>

Collaboration diagram for pyxtp::XTPCalculators:

Public Member Functions
void	Initialize (const std::string &calculatorName, Index nThreads, votca::tools::Property prop)
void	Run (const std::string &statefile, Index nFrames, Index firstFrame, bool save)

Private Attributes
std::unique_ptr< xtp::QMCalculator >	calculator_

Detailed Description

Definition at line 39 of file xtp_bind_calculators.h.

Member Function Documentation

Initialize()

void pyxtp::XTPCalculators::Initialize	(	const std::string &	calculatorName,
		Index	nThreads,
		votca::tools::Property	prop )

Definition at line 56 of file xtp_calculators.cc.

Run()

void pyxtp::XTPCalculators::Run	(	const std::string &	statefile,
		Index	nFrames,
		Index	firstFrame,
		bool	save )

Definition at line 64 of file xtp_calculators.cc.

Member Data Documentation

calculator_

std::unique_ptr<xtp::QMCalculator> pyxtp::XTPCalculators::calculator_

private

Definition at line 47 of file xtp_bind_calculators.h.

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

• xtp/src/pyxtp/binds/include/xtp_bind_calculators.h
• xtp/src/pyxtp/binds/xtp_calculators.cc