pymatgen.io.lobster module

class Charge(filename='CHARGE.lobster')[source]

Bases: object

Class to read CHARGE files generated by LOBSTER :param filename: filename for the CHARGE file, typically “CHARGE.lobster”

get_structure_with_charges(structure_filename)[source]

get a Structure with Mulliken and Loewdin charges as site properties :param structure_filename: filename of POSCAR

Returns:Structure Object with Mulliken and Loewdin charges as site properties
class Cohpcar(are_coops=False, filename=None)[source]

Bases: object

Class to read COHPCAR/COOPCAR files generated by LOBSTER.

Parameters:
  • are_coops – Determines if the file is a list of COHPs or COOPs. Default is False for COHPs.
  • filename – Name of the COHPCAR file. If it is None, the default file name will be chosen, depending on the value of are_coops.
class Doscar(doscar='DOSCAR.lobster', vasprun='vasprun.xml')[source]

Bases: object

Class to deal with Lobster’s projected DOS and local projected DOS. The beforehand quantum-chemical calculation was performed with VASP

Parameters:
  • doscar – DOSCAR filename, typically “DOSCAR.lobster”
  • vasprun – vasprun filename, typically “vasprun.xml”
completedos

LobsterCompleteDos Object

pdos
List of Dict including numpy arrays with pdos. Access as pdos[atomindex]['orbitalstring']['Spin.up/Spin.down']
tdos
Dos Object of the total density of states
energies
numpy array of the energies at which the DOS was calculated (in eV, relative to Efermi)
tdensities
tdensities[Spin.up]: numpy array of the total density of states for the Spin.up contribution at each of the energies
tdensities[Spin.down]: numpy array of the total density of states for the Spin.down contribution at each of the energies

if is_spin_polarized=False: tdensities[Spin.up]: numpy array of the total density of states

is_spin_polarized
Boolean. Tells if the system is spin polarized
completedos
energies
is_spin_polarized
pdos
tdensities
tdos
class Icohplist(are_coops=False, filename=None)[source]

Bases: object

Class to read ICOHPLIST/ICOOPLIST files generated by LOBSTER.

Parameters:
  • are_coops – Determines if the file is a list of ICOHPs or ICOOPs. Defaults to False for ICOHPs.
  • filename – Name of the ICOHPLIST file. If it is None, the default file name will be chosen, depending on the value of are_coops.
icohpcollection

IcohpCollection object

Type:Returns
icohplist

icohplist compatible with older version of this class

Type:Returns