sisl.io.orca.outputSileORCA

class sisl.io.orca.outputSileORCA(filename, *args, **kwargs)

Bases: SileORCA

Output file from ORCA

Methods

close()
completed()	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
base_file	File of the current Sile
file	File of the current Sile
na	Number of atoms
no	Number of orbitals (basis functions)

__init__(filename, mode='r', *args, **kwargs)

property base_file

File of the current Sile

close()

completed()

True if the full file has been read and “ORCA TERMINATED NORMALLY” was found.

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)

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)

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)

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)

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.