ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
Calculations involving moments of a DOS distribution may be facilitated by the use of
get_distribution_moment() method, as in the following example:
from ase.dft import get_distribution_moment
volume = get_distribution_moment(e,d)
center, width = get_distribution_moment(e,d,(1,2))
More details
class ase.dft.dos.DOS(calc, width=0.1, window=None, npts=201)
Electronic Density Of States object.
calc: calculator object Any ASE compliant calculator object.
width: float Width of guassian smearing.
window: tuple of two float Use window=(emin, emax). If not specified, a window big enough to
hold all the eigenvalues will be used.
npts: int Number of points.
get_energies()
Return the array of energies used to sample the DOS. The energies are reported relative to the Fermi
level.
get_dos(spin=None)
Get array of DOS values.
The spin argument can be 0 or 1 (spin up or down) - if not specified, the total DOS is returned.
ase.dft.get_distribution_moment(x, y, order=0)
Return the moment of nth order of distribution.
1st and 2nd order moments of a band correspond to the band’s center and width respectively.
For integration, the trapezoid rule is used.
XXX This page needs more work!
162 Chapter 7. Documentation for modules in ASE