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"""Calculation utilizing RSF with optimized gamma."""
from ase import Atoms
from gpaw import GPAW, setup_paths
from gpaw.poisson import PoissonSolver
from gpaw.eigensolvers import RMMDIIS
from gpaw.occupations import FermiDirac
from gpaw.test import equal, gen
# IP for CO using LCY-PBE with gamma=0.81 after
# dx.doi.org/10.1021/acs.jctc.8b00238
IP = 14.31
if setup_paths[0] != '.':
setup_paths.insert(0, '.')
for atom in ['C', 'O']:
gen(atom, xcname='PBE', scalarrel=True, exx=True,
yukawa_gamma=0.81)
h = 0.30
co = Atoms('CO', positions=[(0, 0, 0), (0, 0, 1.15)])
co.minimal_box(5)
# c = {'energy': 0.005, 'eigenstates': 1e-4} # Usable values
c = {'energy': 0.1, 'eigenstates': 3, 'density': 3} # Values for test
calc = GPAW(txt='CO.txt', xc='LCY-PBE:omega=0.81', convergence=c,
eigensolver=RMMDIIS(), h=h,
poissonsolver=PoissonSolver(use_charge_center=True),
occupations=FermiDirac(width=0.0), spinpol=False)
co.calc = calc
co.get_potential_energy()
(eps_homo, eps_lumo) = calc.get_homo_lumo()
equal(eps_homo, -IP, 0.15)
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