#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_
|
private |
Definition at line 47 of file xtp_bind_calculators.h.
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
