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'
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)
if name in libxc_functionals:
f = libxc_functionals[name]
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 = libxc_functionals[x]
c = libxc_functionals[c]
if xc != -1:
# The C code can't handle this case!
c = xc
xc = -1
self.xc = _gpaw.lxcXCFunctional(xc, x, c, nspins)
if self.xc.is_mgga():
self.type = 'MGGA'
elif self.xc.is_gga() or self.xc.is_hyb_gga():
self.type = 'GGA'
else:
self.type = 'LDA'
def initialize(self, nspins):
self.nspins = nspins
name = short_names.get(self.name, self.name)
if name in libxc_functionals:
f = libxc_functionals[name]
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 = libxc_functionals[x]
c = libxc_functionals[c]
if xc != -1:
# The C code can't handle this case!
c = xc
xc = -1
self.xc = _gpaw.lxcXCFunctional(xc, x, c, nspins)
if self.xc.is_mgga():
self.type = 'MGGA'
elif self.xc.is_gga() or self.xc.is_hyb_gga():
self.type = 'GGA'
else:
self.type = 'LDA'