class QPanda::Psi4Wrapper

Overview

wrapper class for Psi4. More…

Detailed Documentation

wrapper class for Psi4.

Methods

set molecule

Parameters:

string&

the name of molecule

get molecule

Returns:

the name string of the molecule

set multiplicity

Parameters:

int	multiplicity val

get multiplicity

Returns:

return the val of the multiplicity

set charge

Parameters:

int	charge val

get charge

Returns:

return the val of charge

set Basis

Parameters:

std::string

the string of Basis

get Basis

Returns:

return the val of Basis

set Eq Tolerance

Parameters:

double

the val of Tolerance

get Eq Tolerance

Returns:

return the val of Tolerance

get last error string

Returns:

return the last error string

get the data

Returns:

return the data string

Initialize.

Parameters:

std::string&

the dir of chemiq

run Psi4

release resource