def VDWFunctional(name, fft=True, **kwargs):
if name == 'vdW-DF':
kernel = LibXC('GGA_X_PBE_R+LDA_C_PW')
elif name == 'vdW-DF2':
kernel = LibXC('GGA_X_RPW86+LDA_C_PW')
kwargs['Zab'] = -1.887
elif name == 'optPBE-vdW':
kernel = LibXC('GGA_X_OPTPBE_VDW+LDA_C_PW')
elif name == 'optB88-vdW':
kernel = LibXC('GGA_X_OPTB88_VDW+LDA_C_PW')
elif name == 'C09-vdW':
kernel = LibXC('GGA_X_C09X+LDA_C_PW')
elif name == 'BEEF-vdW':
from gpaw.xc.bee import BEEVDWKernel
kernel = BEEVDWKernel('BEE2', None, 0.600166476948828631066,
0.399833523051171368934)
kwargs['Zab'] = -1.887
kwargs['setup_name'] = 'PBE'
elif name == 'mBEEF-vdW':
from gpaw.xc.bee import BEEVDWKernel
kernel = BEEVDWKernel('BEE3', None, 0.405258352, 0.356642240)
kwargs['Zab'] = -1.887
kwargs['vdwcoef'] = 0.886774972
kwargs['Nr'] = 4096
kwargs['setup_name'] = 'PBEsol'
assert fft
return MGGAFFTVDWFunctional(name, kernel, **kwargs)
else:
2 / 0
if fft:
return GGAFFTVDWFunctional(name, kernel, **kwargs)
return GGARealSpaceVDWFunctional(name, kernel, **kwargs)
def vdw_mbeef(*args, **kwargs):
# Note: Parameters taken from vdw.py
from gpaw.xc.bee import BEEVDWKernel
kernel = BEEVDWKernel('BEE3', None, 0.405258352, 0.356642240)
return VDWXC(semilocal_xc=MGGA(kernel),
name='vdW-mBEEF',
setup_name='PBEsol',
libvdwxc_name='vdW-DF2',
vdwcoef=0.886774972)
def vdw_mbeef(**kwargs):
# Note: Parameters taken from vdw.py
from gpaw.xc.bee import BEEVDWKernel
kernel = BEEVDWKernel('BEE3', None, 0.405258352, 0.356642240)
kwargs1 = dict(name='vdW-mBEEF',
setup_name='PBEsol',
libvdwxc_name='vdW-DF2',
vdwcoef=0.886774972,
semilocal_xc=MGGA(kernel, stencil=kwargs.pop('stencil', 2)))
kwargs1.update(kwargs)
return VDWXC(**kwargs1)
def vdw_beef(**kwargs):
# Kernel parameters stolen from vdw.py
from gpaw.xc.bee import BEEVDWKernel
kernel = BEEVDWKernel('BEE2', None, 0.600166476948828631066,
0.399833523051171368934)
kwargs1 = dict(name='vdW-BEEF',
libvdwxc_name='vdW-DF2',
setup_name='PBE',
semilocal_xc=GGA(kernel, stencil=kwargs.pop('stencil', 2)))
kwargs1.update(kwargs)
return VDWXC(**kwargs1)
def vdw_beef(*args, **kwargs):
# Kernel parameters stolen from vdw.py
from gpaw.xc.bee import BEEVDWKernel
kernel = BEEVDWKernel('BEE2', None, 0.600166476948828631066,
0.399833523051171368934)
return VDWXC(semilocal_xc=GGA(kernel),
name='vdW-BEEF',
setup_name='PBE',
libvdwxc_name='vdW-DF2',
*args,
**kwargs)