sisl.io.orca.outputSileORCA
- class sisl.io.orca.outputSileORCA(filename, *args, **kwargs)
Bases:
SileORCA
Output file from ORCA
Methods
close
()True if the full file has been read and "ORCA TERMINATED NORMALLY" was found.
dir_file
([filename, filename_base])File of the current Sile
read
(*args, **kwargs)Generic read method which should be overloaded in child-classes
read_charge
([name, projection, orbitals, ...])Reads from charge (or spin) population analysis
read_electrons
([all])Read number of electrons (alpha, beta)
read_energy
([all])Reads the energy blocks
read_orbital_energies
([all])Reads the "ORBITAL ENERGIES" blocks
write
(*args, **kwargs)Generic write method which should be overloaded in child-classes
File of the current Sile
File of the current Sile
Number of atoms
Number of orbitals (basis functions)
- __init__(filename, mode='r', *args, **kwargs)
- property base_file
File of the current Sile
- close()
- dir_file(filename=None, filename_base='')
File of the current Sile
- property file
File of the current Sile
- property na
Number of atoms
- property no
Number of orbitals (basis functions)
- read(*args, **kwargs)
Generic read method which should be overloaded in child-classes
- Parameters
kwargs – keyword arguments will try and search for the attribute
read_<>
and call it with the remaining**kwargs
as arguments.
- read_charge(name='mulliken', projection='orbital', orbitals=None, reduced=True, spin=False, all=False)[source]
Reads from charge (or spin) population analysis
- Parameters
name ({'mulliken', 'loewdin'}) – name of the charge scheme to be read
projection ({'orbital', 'atom'}) – whether to get orbital- or atom-resolved quantities
orbitals (str, optional) – allows to extract the atom-resolved orbitals matching this keyword
reduced (bool, optional) – whether to search for full or reduced orbital projections
spin (bool, optional) – whether to return the spin block instead of charge
all (bool, optional) – return a list of all population analysis blocks instead of the last one
- Returns
PropertyDicts or ndarray or lists
- Return type
atom/orbital-resolved charge (or spin) data
- read_electrons(all=False)[source]
Read number of electrons (alpha, beta)
- Parameters
all (bool, optional) – return electron numbers from all steps (instead of last)
- Returns
ndarray or list of ndarrays
- Return type
alpha and beta electrons
- read_energy(all=False)[source]
Reads the energy blocks
- Parameters
all (bool, optional) – return a list of dictionaries from each step (instead of the last)
- Returns
PropertyDict or list of PropertyDict
- Return type
all energy data (in eV) from the “TOTAL SCF ENERGY” and “DFT DISPERSION CORRECTION” blocks
- read_orbital_energies(all=False)[source]
Reads the “ORBITAL ENERGIES” blocks
- Parameters
all (bool, optional) – return a list of ndarrays from each step (instead of the last)
- Returns
ndarray or list
- Return type
orbital energies (in eV) from the “ORBITAL ENERGIES” blocks
- to_json()
- write(*args, **kwargs)
Generic write method which should be overloaded in child-classes
- Parameters
**kwargs – keyword arguments will try and search for the attribute write_ and call it with the remaining
**kwargs
as arguments.