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
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)
- 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)[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
- Return type
all data (in eV) from the “DFT_Energy” and “VdW_Correction” 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.