sisl.io.orca.txtSileORCA

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

Bases: SileORCA

Output from the ORCA property.txt file

Methods

close()
dir_file([filename, filename_base])	File of the current Sile
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_electrons([all])	Read number of electrons (alpha, beta)
read_energy([all])	Reads the energy blocks
read_geometry([all])	Reads the geometry from ORCA property.txt file
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()

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)

plot

Handles all plotting possibilities for a class

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_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

Return type

all data (in eV) from the “DFT_Energy” and “VdW_Correction” blocks

read_geometry(all=False)

Reads the geometry from ORCA property.txt file

Parameters

all (bool, optional) – return a list of all geometries instead of the last one

Returns

geometries – if all is False only one geometry will be returned (or None). Otherwise a list of geometries corresponding to each step.

Return type

list or Geometry or None

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.