def run(lastres=[]):
results = []
# Hirshfeld ----------------------------------------
if 1:
hd = HirshfeldDensity(calc)
# check for the number of electrons
expected = [
[None, 10],
[[0, 1, 2], 10],
[[1, 2], 2],
[[0], 8],
]
#expected = [[[0, 2], 9], ]
#expected = [[None, 10], ]
for gridrefinement in [1, 2, 4]:
#Test for all gridrefinements for get_all_electron_density
parprint('grid refinement', gridrefinement)
for result in expected:
indicees, result = result
full, gd = hd.get_density(indicees, gridrefinement)
parprint('indicees', indicees, end=': ')
parprint('result, expected:', gd.integrate(full), result)
if gridrefinement < 4:
#The highest level of gridrefinement gets wrong electron numbers
equal(gd.integrate(full), result, 1.e-8)
else:
equal(gd.integrate(full), result, 1.e-4)
hp = HirshfeldPartitioning(calc)
vr = hp.get_effective_volume_ratios()
parprint('Hirshfeld:', vr)
if len(lastres):
equal(vr, lastres.pop(0), 1.e-10)
results.append(vr)
# Wigner-Seitz ----------------------------------------
if 1:
ws = WignerSeitz(calc.density.finegd, mol, calc)
vr = ws.get_effective_volume_ratios()
parprint('Wigner-Seitz:', vr)
if len(lastres):
equal(vr, lastres.pop(0), 1.e-10)
results.append(vr)
return results
def run(lastres=[]):
results = []
# Hirshfeld ----------------------------------------
if 1:
hd = HirshfeldDensity(calc)
# check for the number of electrons
expected = [[None, 10],
[[0, 1, 2], 10],
[[1, 2], 2],
[[0], 8],
]
#expected = [[[0, 2], 9], ]
#expected = [[None, 10], ]
for gridrefinement in [1, 2, 4]:
#Test for all gridrefinements for get_all_electron_density
parprint('grid refinement', gridrefinement)
for result in expected:
indicees, result = result
full, gd = hd.get_density(indicees, gridrefinement)
parprint('indicees', indicees, end=': ')
parprint('result, expected:', gd.integrate(full), result)
if gridrefinement < 4:
#The highest level of gridrefinement gets wrong electron numbers
equal(gd.integrate(full), result, 1.e-8)
else:
equal(gd.integrate(full), result, 1.e-5)
hp = HirshfeldPartitioning(calc)
vr = hp.get_effective_volume_ratios()
parprint('Hirshfeld:', vr)
if len(lastres):
equal(vr, lastres.pop(0), 1.e-10)
results.append(vr)
# Wigner-Seitz ----------------------------------------
if 1:
ws = WignerSeitz(calc.density.finegd, mol, calc)
vr = ws.get_effective_volume_ratios()
parprint('Wigner-Seitz:', vr)
if len(lastres):
equal(vr, lastres.pop(0), 1.e-10)
results.append(vr)
return results
def get_effective_volume_ratios(self):
"""Return the list of effective volume to free volume ratios."""
ratios = []
self.hdensity = HirshfeldDensity(self.calculator)
for a, atom in enumerate(self.atoms):
ratios.append(self.get_effective_volume_ratio(a))
return np.array(ratios)
try:
calc = GPAW(gpwname + 'notfound', txt=None)
# calc = GPAW(gpwname, txt=None)
mol = calc.get_atoms()
except:
mol = Cluster(molecule('H2O'))
mol.minimal_box(3, h=h)
calc = GPAW(nbands=6, h=h, txt=None)
calc.calculate(mol)
calc.write(gpwname)
# Hirshfeld ----------------------------------------
if 1:
hd = HirshfeldDensity(calc)
# check for the number of electrons
expected = [
[None, 10],
[[0, 1, 2], 10],
[[1, 2], 2],
[[0], 8],
]
#expected = [[[0, 2], 9], ]
#expected = [[None, 10], ]
for result in expected:
indicees, result = result
full, gd = hd.get_density(indicees)
parprint('indicees', indicees, end=': ')
parprint('result, expected:', gd.integrate(full), result)
# calc = GPAW(gpwname, txt=None)
mol = calc.get_atoms()
except:
mol = Cluster(molecule('H2O'))
mol.minimal_box(3, h=h)
calc = GPAW(nbands=6,
h = h,
txt=None)
calc.calculate(mol)
calc.write(gpwname)
# Hirshfeld ----------------------------------------
if 1:
hd = HirshfeldDensity(calc)
# check for the number of electrons
expected = [[None, 10],
[[0, 1, 2], 10],
[[1, 2], 2],
[[0], 8],
]
#expected = [[[0, 2], 9], ]
#expected = [[None, 10], ]
for result in expected:
indicees, result = result
full, gd = hd.get_density(indicees)
parprint('indicees', indicees, end=': ')
parprint('result, expected:', gd.integrate(full), result)
equal(gd.integrate(full), result, 1.e-8)
