occ::qm::ScopedRangeSeparation< T > Class Template Reference

Applies a range-separation parameter for the duration of a scope, and puts back whatever was there before however the scope is left. More...

#include <integral_engine.h>

Public Member Functions
	ScopedRangeSeparation (T &target, double omega)
	~ScopedRangeSeparation ()
	ScopedRangeSeparation (const ScopedRangeSeparation &)=delete
ScopedRangeSeparation &	operator= (const ScopedRangeSeparation &)=delete

Detailed Description

template<typename T>
class occ::qm::ScopedRangeSeparation< T >

Applies a range-separation parameter for the duration of a scope, and puts back whatever was there before however the scope is left.

The engines carry the operator as mutable state, so a build that throws part way through would otherwise leave omega set, and every later Fock build would silently use the attenuated operator instead of the full Coulomb one. Works on anything with the range_separated_omega() / set_range_separated_omega() pair: IntegralEngine, IntegralEngineDF, HartreeFock, cint::IntegralEnvironment.

Constructor & Destructor Documentation

ScopedRangeSeparation() [1/2]

template<typename T >

occ::qm::ScopedRangeSeparation< T >::ScopedRangeSeparation ( T &  target, double  omega  )

inline

~ScopedRangeSeparation()

template<typename T >

occ::qm::ScopedRangeSeparation< T >::~ScopedRangeSeparation ( )

inline

ScopedRangeSeparation() [2/2]

template<typename T >

occ::qm::ScopedRangeSeparation< T >::ScopedRangeSeparation ( const ScopedRangeSeparation< T > &  )

delete

Member Function Documentation

operator=()

template<typename T >

ScopedRangeSeparation & occ::qm::ScopedRangeSeparation< T >::operator= ( const ScopedRangeSeparation< T > &  )

delete

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

• /home/runner/work/occ/occ/include/occ/qm/integral_engine.h