sisl.io.orca.stdoutSileORCA

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

Bases: SileORCA

Output file from ORCA

Methods

base_directory([relative_to])	Retrieve the base directory of the file, relative to the path relative_to
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()	Read number of electrons (alpha, beta)
read_energy([units])	Reads the energy blocks
read_orbital_energies([units])	Reads the "ORBITAL ENERGIES" blocks
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes

Attributes

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

base_directory(relative_to='.')

Retrieve the base directory of the file, relative to the path relative_to

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

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: Literal['mulliken', 'loewdin'] = 'mulliken', projection: Literal['orbital', 'atom'] = 'orbital', orbitals=None, reduced: bool = True, spin: bool = False) → PropertyDict | ndarray

Reads from charge (or spin) population analysis

Parameters:

• name – name of the charge scheme to be read

• projection – whether to get orbital- or atom-resolved quantities

• orbitals (str, optional) – allows to extract the atom-resolved orbitals matching this keyword

• reduced – whether to search for full or reduced orbital projections

• spin – whether to return the spin block instead of charge

Returns:

• numpy.ndarray or list of numpy.ndarray – atom/orbital (and spin) resolved charges when reduced is False

• PropertyDict or list of PropertyDict – orbital-resolved charges, only when reduced is True

Notes

This method defaults to return the first item(s).

This method enables slicing for handling multiple values (see [...|default]).

This is an optional handler enabling returning multiple elements if read_charge[...|0] allows this.

>>> single = obj.read_charge() # returns the default entry of read_charge[...|0]

To retrieve the first two elements that read_charge will return

>>> first_two = obj.read_charge[:2]()

Retrieving the last two is done equivalently:

>>> last_two = obj.read_charge[-2:]()

While one can store the sliced function tmp = obj.read_charge[:] one will loose the slice after each call.

read_electrons() → tuple[float, float] | None

Read number of electrons (alpha, beta)

Returns:

out (ndarray or list of ndarrays) – alpha and beta electrons

Notes

This method defaults to return the first item(s).

This method enables slicing for handling multiple values (see [...|default]).

This is an optional handler enabling returning multiple elements if read_electrons[...|0] allows this.

>>> single = obj.read_electrons() # returns the default entry of read_electrons[...|0]

To retrieve the first two elements that read_electrons will return

>>> first_two = obj.read_electrons[:2]()

Retrieving the last two is done equivalently:

>>> last_two = obj.read_electrons[-2:]()

While one can store the sliced function tmp = obj.read_electrons[:] one will loose the slice after each call.

read_energy(units: sisl.typing.UnitsVar = 'eV') → PropertyDict | None

Reads the energy blocks

Parameters:

units – selects units in the returned data

Notes

Energies written by ORCA have units of Ha.

Returns:

PropertyDict or list of PropertyDict – all energy data from the “TOTAL SCF ENERGY” and “DFT DISPERSION CORRECTION” blocks

Notes

This method defaults to return the first item(s).

This method enables slicing for handling multiple values (see [...|default]).

This is an optional handler enabling returning multiple elements if read_energy[...|0] allows this.

>>> single = obj.read_energy() # returns the default entry of read_energy[...|0]

To retrieve the first two elements that read_energy will return

>>> first_two = obj.read_energy[:2]()

Retrieving the last two is done equivalently:

>>> last_two = obj.read_energy[-2:]()

While one can store the sliced function tmp = obj.read_energy[:] one will loose the slice after each call.

read_orbital_energies(units: sisl.typing.UnitsVar = 'eV') → ndarray | None

Reads the “ORBITAL ENERGIES” blocks

Parameters:

units – selects units in the returned data

Returns:

numpy.ndarray or list of numpy.ndarray – orbital energies (in units unit) from the “ORBITAL ENERGIES” blocks

Notes

This method defaults to return the first item(s).

This method enables slicing for handling multiple values (see [...|default]).

This is an optional handler enabling returning multiple elements if read_orbital_energies[...|0] allows this.

>>> single = obj.read_orbital_energies() # returns the default entry of read_orbital_energies[...|0]

To retrieve the first two elements that read_orbital_energies will return

>>> first_two = obj.read_orbital_energies[:2]()

Retrieving the last two is done equivalently:

>>> last_two = obj.read_orbital_energies[-2:]()

While one can store the sliced function tmp = obj.read_orbital_energies[:] one will loose the slice after each call.

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.

property base_file

File of the current Sile

property file

File of the current Sile

property na

Number of atoms

property no

Number of orbitals (basis functions)