Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::nddo::AtomicParameters Class Reference

#include <AtomicParameters.h>

Collaboration diagram for Scine::Sparrow::nddo::AtomicParameters:
Collaboration graph

Public Member Functions

 AtomicParameters (Utils::ElementType e=Utils::ElementType::none, BasisFunctions basisFunctions=BasisFunctions::spd)
 
bool isValid () const
 
void setElement (Utils::ElementType e, BasisFunctions basisFunctions=BasisFunctions::spd)
 
Utils::ElementType element () const
 
void setGTOs (Utils::AtomicGtos gtos)
 
const Utils::AtomicGtos & GTOs () const
 
void setNAOs (int n)
 
int nAOs () const
 
void setCoreCharge (double c)
 
double coreCharge () const
 
double cubicRootOfCoreCharge () const
 
void setBetaS (double v)
 
void setBetaP (double v)
 
void setBetaD (double v)
 
double betaS () const
 
double betaP () const
 
double betaD () const
 
void setUss (double v)
 
void setUpp (double v)
 
void setUdd (double v)
 
double Uss () const
 
double Upp () const
 
double Udd () const
 
double alpha () const
 
void setAlpha (double v)
 
void setPCore (double p)
 
double pCore () const
 
bool pCoreSpecified () const
 
void setPCoreSpecified (bool b)
 
void setKlopmanParameters (const multipole::KlopmanParameter &k)
 
const multipole::KlopmanParameter & klopmanParameters () const
 
void setChargeSeparations (const multipole::ChargeSeparationParameter &d)
 
const
multipole::ChargeSeparationParameter & 		chargeSeparations () const
 
void addGaussianRepulsionParameters (double a, double b, double c)
 
bool hasGaussianRepulsionParameters () const
 
const std::vector< std::tuple
< double, double, double > > & 		getGaussianRepulsionParameters () const
 
void clearGaussianRepulsionParameters ()
 

Detailed Description

Class for the storage of atomic parameters in the semiempirical methods. (only those needed at runtime).

Member Function Documentation

bool Scine::Sparrow::nddo::AtomicParameters::isValid ( ) const
inline

Returns false if the element of the instance is not set.

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