class QPanda::Psi4Wrapper

Overview

wrapper class for Psi4. More…

#include <Psi4Wrapper.h>

class Psi4Wrapper
{
public:
    // methods

    void setMolecule(const std::string& molecule);
    std::string getMolecule();
    void setMultiplicity(int multiplicity);
    int getMultiplicity();
    void setCharge(int charge);
    int getCharge();
    void setBasis(const std::string basis);
    std::string getBasis();
    void setEqTolerance(const double val);
    double getEqTolerance();
    std::string getLastError();
    std::string getData();
    void initialize(const std::string& dir);
    bool run();
    void finalize();
};

Detailed Documentation

wrapper class for Psi4.

Methods

void setMolecule(const std::string& molecule)

set molecule

Parameters:

string&

the name of molecule

std::string getMolecule()

get molecule

Returns:

the name string of the molecule

void setMultiplicity(int multiplicity)

set multiplicity

Parameters:

int	multiplicity val

int getMultiplicity()

get multiplicity

Returns:

return the val of the multiplicity

void setCharge(int charge)

set charge

Parameters:

int	charge val

int getCharge()

get charge

Returns:

return the val of charge

void setBasis(const std::string basis)

set Basis

Parameters:

std::string

the string of Basis

std::string getBasis()

get Basis

Returns:

return the val of Basis

void setEqTolerance(const double val)

set Eq Tolerance

Parameters:

double

the val of Tolerance

double getEqTolerance()

get Eq Tolerance

Returns:

return the val of Tolerance

std::string getLastError()

get last error string

Returns:

return the last error string

std::string getData()

get the data

Returns:

return the data string

void initialize(const std::string& dir)

Initialize.

Parameters:

std::string&

the dir of chemiq

bool run()

run Psi4

void finalize()

release resource