sisi4s
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sisi4s::NuclearRepulsionEnergy Class Reference

#include <NuclearRepulsionEnergy.hpp>

Inheritance diagram for sisi4s::NuclearRepulsionEnergy:
Collaboration diagram for sisi4s::NuclearRepulsionEnergy:

Public Member Functions

virtual std::string getName ()
 
 NuclearRepulsionEnergy (std::vector< Argument > const &argumentList)
 
 ~NuclearRepulsionEnergy ()
 
virtual void run ()
 
- Public Member Functions inherited from sisi4s::Algorithm
 Algorithm (std::vector< Argument > const &argumentList)
 
virtual ~Algorithm ()
 
virtual std::string getName ()=0
 
virtual void run ()=0
 
virtual void dryRun ()
 The dryRun estimates resource consumption, especially memory and processor time.
 
bool isArgumentGiven (std::string const &argumentName)
 
std::string getTextArgument (std::string const &argumentName)
 
std::string getTextArgument (std::string const &argumentName, std::string const &defaultValue)
 
bool getBooleanArgument (std::string const &name)
 
bool getBooleanArgument (std::string const &name, bool const &defaultValue)
 
int64_t getIntegerArgument (std::string const &argumentName)
 
int64_t getIntegerArgument (std::string const &argumentName, int64_t const defaultValue)
 
real getRealArgument (std::string const &argumentName)
 
real getRealArgument (std::string const &argumentName, real const defaultValue)
 
template<typename F = real, typename T = Tensor<F>>
T * getTensorArgument (std::string const &argumentName)
 
template<typename F = real, typename C = std::vector<F>>
C * getContainerArgument (std::string const &argumentName)
 
template<typename F = real, typename C = std::vector<F>>
void allocateContainerArgument (std::string const &argumentName, C *container)
 
std::vector< std::string > getGivenArgumentNames () const
 
void checkArgumentsOrDie (const std::vector< std::string > args) const
 
template<typename F = real, typename T = Tensor<F>>
void allocatedTensorArgument (std::string const &argumentName, T *tensor)
 Specifies the location of an output tensor data.
 
void setRealArgument (std::string const &argumentName, real const value)
 
void setIntegerArgument (std::string const &argumentName, int const value)
 
real getRealArgumentFromInteger (IntegerData *data)
 
real getRealArgumentFromTensor (TensorData< real > *data)
 
template<typename F = real, typename T = Tensor<F>>
T * getTensorArgumentFromReal (RealData *realData)
 Converts the given real data into a scalar tensor.
 
DatagetArgumentData (std::string const &argumentName)
 

Static Public Attributes

static sisi4s::AlgorithmRegistrar< NuclearRepulsionEnergyregistrar_
 

Additional Inherited Members

- Public Attributes inherited from sisi4s::Algorithm
std::string note
 
bool fallible = false
 
std::map< std::string, std::string > arguments
 

Constructor & Destructor Documentation

◆ NuclearRepulsionEnergy()

sisi4s::NuclearRepulsionEnergy::NuclearRepulsionEnergy ( std::vector< Argument > const &  argumentList)
inline

◆ ~NuclearRepulsionEnergy()

sisi4s::NuclearRepulsionEnergy::~NuclearRepulsionEnergy ( )
inline

Member Function Documentation

◆ getName()

virtual std::string sisi4s::NuclearRepulsionEnergy::getName ( )
inlinevirtual

Implements sisi4s::Algorithm.

◆ run()

void NuclearRepulsionEnergy::run ( )
virtual

Implements sisi4s::Algorithm.

Here is the call graph for this function:

Member Data Documentation

◆ registrar_

sisi4s::AlgorithmRegistrar< NuclearRepulsionEnergy > NuclearRepulsionEnergy::registrar_
static

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