from cStringIO import StringIO
L = 10.0
txt=None
txt='-'
N2 = molecule('N2')
N2.set_cell([L, L, L])
#N2.set_pbc(True)
N2.center()
try:
calc = GPAW('N2_wfs.gpw',
txt=txt,
parallel={'domain': world.size})
calc.converge_wave_functions()
except:
calc = GPAW(h=0.25,
nbands=-5,
spinpol=True,
xc='PBE',
txt=txt,
eigensolver='cg',
parallel={'domain': world.size})
N2.set_calculator(calc)
E0 = N2.get_potential_energy()
calc.write('N2_wfs.gpw', 'all')
# selections
for obj in [KSSingles, LrTDDFT]:
# selection using state numbers
load = False
# usual calculation
fname = 'Be2.gpw'
if not load:
xco = HybridXC(xc)
cocc = GPAW(h=0.3,
eigensolver='rmm-diis',
xc=xco,
nbands=nbands,
convergence={'eigenstates': 1e-4},
txt=txt)
cocc.calculate(loa)
else:
cocc = GPAW(fname)
cocc.converge_wave_functions()
fo_n = 1. * cocc.get_occupation_numbers()
eo_n = 1. * cocc.get_eigenvalues()
if unocc:
# apply Fock opeartor also to unoccupied orbitals
xcu = HybridXC(xc, unocc=True)
cunocc = GPAW(h=0.3,
eigensolver='rmm-diis',
xc=xcu,
nbands=nbands,
convergence={'eigenstates': 1e-4},
txt=txt)
cunocc.calculate(loa)
parprint(' HF occ HF unocc diff')
from ase import Atom, Atoms
from ase.units import Bohr
from ase.parallel import parprint
from gpaw import GPAW
from gpaw.test import equal
from gpaw.grid_descriptor import GridDescriptor
from gpaw.analyse.expandyl import AngularIntegral, ExpandYl
import gpaw.mpi as mpi
fname = 'H2.gpw'
donot = ''
donot = 'donot'
try:
calc = GPAW(fname + donot, txt=None)
H2 = calc.get_atoms()
calc.converge_wave_functions()
except:
R = 0.7 # approx. experimental bond length
a = 2.
c = 3.
H2 = Atoms([
Atom('H', (a / 2, a / 2, (c - R) / 2)),
Atom('H', (a / 2, a / 2, (c + R) / 2))
],
cell=(a, a, c),
pbc=True)
calc = GPAW(
gpts=(12, 12, 16),
nbands=2,
kpts=(1, 1, 2),
convergence={'eigenstates': 1.e-6},
txt = None
xc = "PBE0"
nbands = 4
unocc = True
load = False
# usual calculation
fname = "Be2.gpw"
if not load:
xco = HybridXC(xc)
cocc = GPAW(h=0.3, eigensolver="rmm-diis", xc=xco, nbands=nbands, convergence={"eigenstates": 1e-4}, txt=txt)
cocc.calculate(loa)
else:
cocc = GPAW(fname)
cocc.converge_wave_functions()
fo_n = 1.0 * cocc.get_occupation_numbers()
eo_n = 1.0 * cocc.get_eigenvalues()
if unocc:
# apply Fock opeartor also to unoccupied orbitals
xcu = HybridXC(xc, unocc=True)
cunocc = GPAW(h=0.3, eigensolver="rmm-diis", xc=xcu, nbands=nbands, convergence={"eigenstates": 1e-4}, txt=txt)
cunocc.calculate(loa)
parprint(" HF occ HF unocc diff")
parprint(
"Energy %10.4f %10.4f %10.4f"
% (
cocc.get_potential_energy(),
cunocc.get_potential_energy(),
