def initialize(self, nspins):
self.nspins = nspins
name = short_names.get(self.name, self.name)
number = _gpaw.lxcXCFuncNum(name)
if number is not None:
f = number
xc = -1
x = -1
c = -1
if '_XC_' in name:
xc = f
elif '_C_' in name:
c = f
else:
x = f
else:
try:
x, c = name.split('+')
except ValueError:
raise NameError('Unknown functional: "%s".' % name)
xc = -1
x = _gpaw.lxcXCFuncNum(x)
c = _gpaw.lxcXCFuncNum(c)
if x is None or c is None:
raise NameError('Unknown functional: "%s".' % name)
self.xc = _gpaw.lxcXCFunctional(xc, x, c, nspins)
self.set_omega()
if self.xc.is_mgga():
self.type = 'MGGA'
elif self.xc.is_gga():
self.type = 'GGA'
else:
self.type = 'LDA'
def initialize(self, nspins):
self.nspins = nspins
name = short_names.get(self.name, self.name)
number = _gpaw.lxcXCFuncNum(name)
if number is not None:
f = number
xc = -1
x = -1
c = -1
if '_XC_' in name:
xc = f
elif '_C_' in name:
c = f
else:
x = f
else:
try:
x, c = name.split('+')
except ValueError:
raise NameError('Unknown functional: "%s".' % name)
xc = -1
x = _gpaw.lxcXCFuncNum(x)
c = _gpaw.lxcXCFuncNum(c)
self.xc = _gpaw.lxcXCFunctional(xc, x, c, nspins)
if self.xc.is_mgga():
self.type = 'MGGA'
elif self.xc.is_gga():
self.type = 'GGA'
else:
self.type = 'LDA'
from ase import Atoms
from ase.dft.bee import BEEFEnsemble, readbee
from gpaw import GPAW
from gpaw.test import equal, gen
from gpaw.mpi import world
import _gpaw
newlibxc = _gpaw.lxcXCFuncNum('MGGA_X_MBEEF') is not None
c = {'energy': 0.001, 'eigenstates': 1, 'density': 1}
d = 0.75
gen('H', xcname='PBEsol')
for xc, E0, dE0 in [('mBEEF', 4.86, 0.16), ('BEEF-vdW', 5.13, 0.20),
('mBEEF-vdW', 4.74, 0.36)]:
print(xc)
if not newlibxc and xc[0] == 'm':
print('Skipped')
continue
# H2 molecule:
h2 = Atoms('H2', [[0, 0, 0], [0, 0, d]])
h2.center(vacuum=2)
h2.calc = GPAW(txt='H2-' + xc + '.txt', convergence=c)
h2.get_potential_energy()
h2.calc.set(xc=xc)
h2.get_potential_energy()
h2.get_forces()
ens = BEEFEnsemble(h2.calc)
e_h2 = ens.get_ensemble_energies()
from ase import Atoms
from ase.dft.bee import BEEFEnsemble, readbee
from gpaw import GPAW
from gpaw.test import equal, gen
from gpaw.mpi import world
import _gpaw
newlibxc = _gpaw.lxcXCFuncNum("MGGA_X_MBEEF") is not None
c = {"energy": 0.001, "eigenstates": 1, "density": 1}
d = 0.75
gen("H", xcname="PBEsol")
for xc, E0, dE0 in [("mBEEF", 4.86, 0.16), ("BEEF-vdW", 5.13, 0.20), ("mBEEF-vdW", 4.74, 0.36)]:
print(xc)
if not newlibxc and xc[0] == "m":
print("Skipped")
continue
# H2 molecule:
h2 = Atoms("H2", [[0, 0, 0], [0, 0, d]])
h2.center(vacuum=2)
h2.calc = GPAW(txt="H2-" + xc + ".txt", convergence=c)
h2.get_potential_energy()
h2.calc.set(xc=xc)
h2.get_potential_energy()
h2.get_forces()
ens = BEEFEnsemble(h2.calc)
e_h2 = ens.get_ensemble_energies()
