File: test_kpt_density_monkhorst_pack.py

package info (click to toggle)
python-ase 3.26.0-2
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 15,484 kB
  • sloc: python: 148,112; xml: 2,728; makefile: 110; javascript: 47
file content (12 lines) | stat: -rw-r--r-- 301 bytes parent folder | download 
1
2
3
4
5
6
7
8
9
10
11
12
 
# fmt: off
import numpy as np

from ase import Atoms
from ase.calculators.calculator import kptdensity2monkhorstpack as kd2mp


def test_mp():
    kd = 25 / (2 * np.pi)
    a = 6.0
    N = kd2mp(Atoms(cell=(a, a, a), pbc=True), kd)[0]
    assert N * a / (2 * np.pi) >= kd, 'Too small k-point density'