class QPanda::Psi4Wrapper¶
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