sisl.io.orca.stdoutSileORCA

class sisl.io.orca.stdoutSileORCA

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='mulliken', projection='orbital', orbitals=None, reduced=True, spin=False)

Reads from charge (or spin) population analysis

Parameters:

• name (Literal['mulliken', 'loewdin']) – name of the charge scheme to be read

• projection (Literal['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) – whether to search for full or reduced orbital projections

• spin (bool) – 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

Return type:

PropertyDict | ndarray

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()

Read number of electrons (alpha, beta)

Returns:

out – alpha and beta electrons

Return type:

ndarray or list of ndarrays

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='eV')

Reads the energy blocks

Parameters:

units (str | Mapping[str, str] | Sequence[str]) – selects units in the returned data

Return type:

PropertyDict | None

Notes

Energies written by ORCA have units of Ha.

Returns:

all energy data from the “TOTAL SCF ENERGY” and “DFT DISPERSION CORRECTION” blocks

Return type:

PropertyDict or list of PropertyDict

Parameters:

units (str | Mapping[str, str] | Sequence[str])

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='eV')

Reads the “ORBITAL ENERGIES” blocks

Parameters:

units (str | Mapping[str, str] | Sequence[str]) – selects units in the returned data

Returns:

orbital energies (in units unit) from the “ORBITAL ENERGIES” blocks

Return type:

numpy.ndarray or list of numpy.ndarray

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)