dpdata.psi4 package
Submodules
dpdata.psi4.input module
- dpdata.psi4.input.write_psi4_input(types: np.ndarray, coords: np.ndarray, method: str, basis: str, charge: int = 0, multiplicity: int = 1) str[source]
Write Psi4 input file.
- Parameters:
- typesnp.ndarray
atomic symbols
- coordsnp.ndarray
atomic coordinates
- methodstr
computational method
- basisstr
basis set; see https://psicode.org/psi4manual/master/basissets_tables.html
- chargeint, default=0
charge of system
- multiplicityint, default=1
multiplicity of system
- Returns:
- str
content of Psi4 input file
dpdata.psi4.output module
- dpdata.psi4.output.read_psi4_output(fn: FileType) tuple[str, np.ndarray, float, np.ndarray][source]
Read from Psi4 output.
Note that both the energy and the gradient should be printed.
- Parameters:
- fnstr
file name
- Returns:
- str
atomic symbols
- np.ndarray
atomic coordinates
- float
total potential energy
- np.ndarray
atomic forces