sisi4s::MoReader Class Reference

#include <MoReader.hpp>

Inheritance diagram for sisi4s::MoReader:

Collaboration diagram for sisi4s::MoReader:

Public Member Functions
virtual std::string	getName ()
	MoReader (std::vector< Argument > const &argumentList)
	~MoReader ()
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.
Data *	getArgumentData (std::string const &argumentName)

Public Attributes
const std::string	PSI4 = "psi4"
const std::string	NWCHEM = "nwchem"
const std::string	TURBOMOLE = "turbomole"
Public Attributes inherited from sisi4s::Algorithm
std::string	note
bool	fallible = false
std::map< std::string, std::string >	arguments

Static Public Attributes
static sisi4s::AlgorithmRegistrar< MoReader >	registrar_
static std::map< std::string, std::map< std::string, std::string > >	DEFAULT_SCALINGS
static std::map< std::string, std::map< std::string, std::string > >	DEFAULT_REORDER
static std::vector< std::string >	BACKENDS = {"nwchem", "psi4", "turbomole"}

Constructor & Destructor Documentation

MoReader()

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

inline

~MoReader()

sisi4s::MoReader::~MoReader ( )

inline

Member Function Documentation

getName()

virtual std::string sisi4s::MoReader::getName ( )

inlinevirtual

Implements sisi4s::Algorithm.

run()

void MoReader::run ( )

virtual

Implements sisi4s::Algorithm.

Here is the call graph for this function:

Member Data Documentation

BACKENDS

std::vector< std::string > MoReader::BACKENDS = {"nwchem", "psi4", "turbomole"}

static

DEFAULT_REORDER

std::map< std::string, std::map< std::string, std::string > > MoReader::DEFAULT_REORDER

static

Initial value:

= {{"nwchem", {}},
                                 {"psi4", {}},
                                 {"turbomole",
                                  {{"DReorder", "3,2,0,1,4"},
                                   {"FReorder", "6,3,2,0,1,4,5"},
                                   {"GReorder", "7,6,3,2,0,1,4,5,8"},
                                   {"HReorder", "10,7,6,3,2,0,1,4,5,8,9"}}}}

DEFAULT_SCALINGS

std::map< std::string, std::map< std::string, std::string > > MoReader::DEFAULT_SCALINGS

static

Initial value:

= {
        {"nwchem",
         {{"DScaling", "1,1,1,-1,1"},
          {"FScaling", "1,1,1,1,-1,1,-1"},
          {"GScaling", "1,1,1,1,1,-1,1,-1,1"},
          {"HScaling", "1,1,1,1,1,1,-1,1,-1,1,-1"},
          {"IScaling", "1,1,1,1,1,1,1,-1,1,-1,1,-1,1"}}},
        {"psi4", {}},
        {"turbomole",
         {{"FScaling", "1, 1, 1, 1, 1, 1,-1"},
          {"GScaling", " 1, 1, 1, 1,-1, 1,-1, 1, 1"},
          {"HScaling", " 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1"}}}}

NWCHEM

const std::string sisi4s::MoReader::NWCHEM = "nwchem"

PSI4

const std::string sisi4s::MoReader::PSI4 = "psi4"

registrar_

sisi4s::AlgorithmRegistrar< MoReader > MoReader::registrar_

static

TURBOMOLE

const std::string sisi4s::MoReader::TURBOMOLE = "turbomole"

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

• MoReader.hpp
• MoReader.cxx