File: H2Morse_calc_overlap.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 (8 lines) | stat: -rw-r--r-- 281 bytes parent folder | download 
1
2
3
4
5
6
7
8
 
from ase.calculators.h2morse import H2Morse, H2MorseExcitedStatesCalculator
from ase.vibrations.resonant_raman import ResonantRamanCalculator

atoms = H2Morse()
rmc = ResonantRamanCalculator(
    atoms, H2MorseExcitedStatesCalculator, overlap=lambda x, y: x.overlap(y)
)
rmc.run()