Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Pages
Public Member Functions | Protected Member Functions | Friends | List of all members
Scine::Sparrow::NDDOMethodWrapper Class Referenceabstract

Abstract class acting as a genericWrapper for NDDO methods. More...

#include <NDDOMethodWrapper.h>

Inheritance diagram for Scine::Sparrow::NDDOMethodWrapper:
Inheritance graph
Collaboration diagram for Scine::Sparrow::NDDOMethodWrapper:
Collaboration graph

Public Member Functions

 NDDOMethodWrapper ()
 Constructor. It plays with the befriended states handler by giving it a *this reference.
 
Utils::PropertyList possibleProperties () const override
 Get the list of the possible properties to calculate analytically. Since it is the same for all NDDO, have it stated here. If they diverge, override this in each method wrapper.
 
CISData getCISData () const
 This function is needed in the calcualtion of the CIS matrix in linear response method.
 
bool allowsPythonGILRelease () const override
 Whether the calculator has no underlying Python code and can therefore release the global interpreter lock in Python bindings.
 
- Public Member Functions inherited from Scine::Utils::CloneInterface< Utils::Abstract< NDDOMethodWrapper >, GenericMethodWrapper, Core::Calculator >
std::shared_ptr
< Utils::Abstract
< NDDOMethodWrapper > > 		clone () const
 

Protected Member Functions

template<class NDDOMethod >
void copyInto (NDDOMethod &instance, const NDDOMethod &classToCopy)
 
virtual Eigen::MatrixXd getOneElectronMatrix () const =0
 
virtual Utils::SpinAdaptedMatrix getTwoElectronMatrix () const =0
 
virtual CISData getCISDataImpl () const =0
 
void assembleResults (const std::string &description) final
 
void applySettings (std::unique_ptr< Utils::Settings > &settings, Utils::ScfMethod &method)
 
bool getZPVEInclusion () const final
 

Friends

class NDDOStatesHandler
 

Detailed Description

Abstract class acting as a genericWrapper for NDDO methods.

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