ase:jacapo:pdos
文書の過去の版を表示しています。
Projected DOS related method
Atom-projected DOS
get_ados(self, **kwargs) attempt at maintaining backward compatibility with get_ados returning data Now when we call calc.get_ados() it will return settings, and calc.get_ados(atoms=[],...) should return data get_ados_data(self, atoms, orbitals, cutoff, spin) get atom projected data :Parameters: atoms list of atom indices (integers) orbitals list of strings ['s','p','d'], ['px','py','pz'] ['d_zz', 'dxx-yy', 'd_xy', 'd_xz', 'd_yz'] cutoff : string cutoff radius you want the results for 'short' or 'infinite' spin : list of integers spin you want the results for [0] or [1] or [0,1] for both returns (egrid, ados) egrid has the fermi level at 0 eV
set_ados(self, energywindow=(-15, 5), energywidth=0.2, npoints=250, cutoff=1.0) setup calculation of atom-projected density of states :Parameters: energywindow : (float, float) sets (emin,emax) in eV referenced to the Fermi level energywidth : float the gaussian used in smearing npoints : integer the number of points to sample the DOS at cutoff : float the cutoff radius in angstroms for the integration.
Multicentered projected dos
get_mdos(self) return multicentered projected dos parameters get_mdos_data(self, spin=0, cutoffradius='infinite') returns data from multicentered projection returns (mdos, rotmat) the rotation matrices are retrieved from the text file. I am not sure what you would do with these, but there was a note about them in the old documentation so I put the code to retrieve them here. the syntax for the return value is: rotmat[atom#][label] returns the rotation matrix for the center on the atom# for label. I do not not know what the label refers to.
ase/jacapo/pdos.1558685214.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)