def XC(kernel, parameters=None):
"""Create XCFunctional object.
kernel: XCKernel object or str
Kernel object or name of functional.
parameters: ndarray
Parameters for BEE functional.
Recognized names are: LDA, PW91, PBE, revPBE, RPBE, BLYP, HCTH407,
TPSS, M06L, revTPSS, vdW-DF, vdW-DF2, EXX, PBE0, B3LYP, BEE,
GLLBSC. One can also use equivalent libxc names, for example
GGA_X_PBE+GGA_C_PBE is equivalent to PBE, and LDA_X to the LDA exchange.
In this way one has access to all the functionals defined in libxc.
See gpaw.xc.libxc_functionals.py for the complete list. """
if isinstance(kernel, str):
name = kernel
if name in ['vdW-DF', 'vdW-DF2']:
from gpaw.xc.vdw import FFTVDWFunctional
return FFTVDWFunctional(name)
elif name in ['EXX', 'PBE0', 'B3LYP']:
from gpaw.xc.hybrid import HybridXC
return HybridXC(name)
elif name == 'BEE1':
from gpaw.xc.bee import BEE1
kernel = BEE1(parameters)
elif name.startswith('GLLB'):
from gpaw.xc.gllb.nonlocalfunctionalfactory import \
NonLocalFunctionalFactory
xc = NonLocalFunctionalFactory().get_functional_by_name(name)
xc.print_functional()
return xc
elif name == 'LB94':
from gpaw.xc.lb94 import LB94
kernel = LB94()
elif name.startswith('ODD_'):
from ODD import ODDFunctional
return ODDFunctional(name[4:])
elif name.endswith('PZ-SIC'):
try:
from ODD import PerdewZungerSIC as SIC
return SIC(xc=name[:-7])
except:
from gpaw.xc.sic import SIC
return SIC(xc=name[:-7])
elif name.startswith('old'):
from gpaw.xc.kernel import XCKernel
kernel = XCKernel(name[3:])
else:
kernel = LibXC(kernel)
if kernel.type == 'LDA':
return LDA(kernel)
elif kernel.type == 'GGA':
return GGA(kernel)
else:
return MGGA(kernel)
def XC(kernel, parameters=None):
"""Create XCFunctional object.
kernel: XCKernel object or str
Kernel object or name of functional.
parameters: ndarray
Parameters for BEE functional.
Recognized names are: LDA, PW91, PBE, revPBE, RPBE, BLYP, HCTH407,
TPSS, M06L, revTPSS, vdW-DF, vdW-DF2, EXX, PBE0, B3LYP, BEE,
GLLBSC. One can also use equivalent libxc names, for example
GGA_X_PBE+GGA_C_PBE is equivalent to PBE, and LDA_X to the LDA exchange.
In this way one has access to all the functionals defined in libxc.
See gpaw.xc.libxc_functionals.py for the complete list. """
if isinstance(kernel, str):
name = kernel
if name in ['vdW-DF', 'vdW-DF2']:
from gpaw.xc.vdw import FFTVDWFunctional
return FFTVDWFunctional(name)
elif name in ['EXX', 'PBE0', 'B3LYP']:
from gpaw.xc.hybrid import HybridXC
return HybridXC(name)
elif name == 'BEE1':
from gpaw.xc.bee import BEE1
kernel = BEE1(parameters)
elif name.startswith('GLLB'):
from gpaw.xc.gllb.nonlocalfunctionalfactory import \
NonLocalFunctionalFactory
xc = NonLocalFunctionalFactory().get_functional_by_name(name)
xc.print_functional()
return xc
elif name == 'LB94':
from gpaw.xc.lb94 import LB94
kernel = LB94()
elif name.startswith('ODD_'):
from ODD import ODDFunctional
return ODDFunctional(name[4:])
elif name.endswith('PZ-SIC'):
try:
from ODD import PerdewZungerSIC as SIC
return SIC(xc=name[:-7])
except:
from gpaw.xc.sic import SIC
return SIC(xc=name[:-7])
elif name.startswith('old'):
from gpaw.xc.kernel import XCKernel
kernel = XCKernel(name[3:])
else:
kernel = LibXC(kernel)
if kernel.type == 'LDA':
return LDA(kernel)
elif kernel.type == 'GGA':
return GGA(kernel)
else:
return MGGA(kernel)
def XC(kernel, parameters=None):
"""Create XCFunctional object.
kernel: XCKernel object or str
Kernel object or name of functional.
parameters: ndarray
Parameters for BEE functional.
Recognized names are: LDA, PW91, PBE, revPBE, RPBE, BLYP, HCTH407,
TPSS, M06-L, revTPSS, vdW-DF, vdW-DF2, EXX, PBE0, B3LYP, BEE,
GLLBSC. One can also use equivalent libxc names, for example
GGA_X_PBE+GGA_C_PBE is equivalent to PBE, and LDA_X to the LDA exchange.
In this way one has access to all the functionals defined in libxc.
See xc_funcs.h for the complete list. """
if isinstance(kernel, basestring):
name = kernel
if name in [
'vdW-DF', 'vdW-DF2', 'optPBE-vdW', 'optB88-vdW', 'C09-vdW',
'mBEEF-vdW', 'BEEF-vdW'
]:
from gpaw.xc.vdw import VDWFunctional
return VDWFunctional(name)
elif name in ['EXX', 'PBE0', 'B3LYP']:
from gpaw.xc.hybrid import HybridXC
return HybridXC(name)
elif name in ['HSE03', 'HSE06']:
from gpaw.xc.exx import EXX
return EXX(name)
elif name == 'BEE1':
from gpaw.xc.bee import BEE1
kernel = BEE1(parameters)
elif name == 'BEE2':
from gpaw.xc.bee import BEE2
kernel = BEE2(parameters)
elif name.startswith('GLLB'):
from gpaw.xc.gllb.nonlocalfunctionalfactory import \
NonLocalFunctionalFactory
xc = NonLocalFunctionalFactory().get_functional_by_name(name)
xc.print_functional()
return xc
elif name == 'LB94':
from gpaw.xc.lb94 import LB94
kernel = LB94()
elif name == 'TB09':
from gpaw.xc.tb09 import TB09
return TB09()
elif name.startswith('ODD_'):
from ODD import ODDFunctional
return ODDFunctional(name[4:])
elif name.endswith('PZ-SIC'):
try:
from ODD import PerdewZungerSIC as SIC
return SIC(xc=name[:-7])
except:
from gpaw.xc.sic import SIC
return SIC(xc=name[:-7])
elif name in ['TPSS', 'M06-L', 'M06L', 'revTPSS']:
if name == 'M06L':
name = 'M06-L'
warnings.warn('Please use M06-L instead of M06L')
from gpaw.xc.kernel import XCKernel
kernel = XCKernel(name)
elif name.startswith('old'):
from gpaw.xc.kernel import XCKernel
kernel = XCKernel(name[3:])
elif name == 'PPLDA':
from gpaw.xc.lda import PurePythonLDAKernel
kernel = PurePythonLDAKernel()
elif name in ['pyPBE', 'pyPBEsol', 'pyRPBE', 'pyzvPBEsol']:
from gpaw.xc.gga import PurePythonGGAKernel
kernel = PurePythonGGAKernel(name)
elif name == '2D-MGGA':
from gpaw.xc.mgga import PurePython2DMGGAKernel
kernel = PurePython2DMGGAKernel(name, parameters)
elif name[0].isdigit():
from gpaw.xc.parametrizedxc import ParametrizedKernel
kernel = ParametrizedKernel(name)
else:
kernel = LibXC(kernel)
if kernel.type == 'LDA':
return LDA(kernel)
elif kernel.type == 'GGA':
return GGA(kernel)
else:
return MGGA(kernel)
def XC(kernel, parameters=None):
"""Create XCFunctional object.
kernel: XCKernel object or str
Kernel object or name of functional.
parameters: ndarray
Parameters for BEE functional.
Recognized names are: LDA, PW91, PBE, revPBE, RPBE, BLYP, HCTH407,
TPSS, M06L, revTPSS, vdW-DF, vdW-DF2, EXX, PBE0, B3LYP, BEE,
GLLBSC. One can also use equivalent libxc names, for example
GGA_X_PBE+GGA_C_PBE is equivalent to PBE, and LDA_X to the LDA exchange.
In this way one has access to all the functionals defined in libxc.
See xc_funcs.h for the complete list. """
if isinstance(kernel, str):
name = kernel
if name in ["vdW-DF", "vdW-DF2", "optPBE-vdW", "optB88-vdW", "C09-vdW", "mBEEF-vdW", "BEEF-vdW"]:
from gpaw.xc.vdw import VDWFunctional
return VDWFunctional(name)
elif name in ["EXX", "PBE0", "B3LYP"]:
from gpaw.xc.hybrid import HybridXC
return HybridXC(name)
elif name in ["HSE03", "HSE06"]:
from gpaw.xc.exx import EXX
return EXX(name)
elif name == "BEE1":
from gpaw.xc.bee import BEE1
kernel = BEE1(parameters)
elif name == "BEE2":
from gpaw.xc.bee import BEE2
kernel = BEE2(parameters)
elif name.startswith("GLLB"):
from gpaw.xc.gllb.nonlocalfunctionalfactory import NonLocalFunctionalFactory
xc = NonLocalFunctionalFactory().get_functional_by_name(name)
xc.print_functional()
return xc
elif name == "LB94":
from gpaw.xc.lb94 import LB94
kernel = LB94()
elif name.startswith("ODD_"):
from ODD import ODDFunctional
return ODDFunctional(name[4:])
elif name.endswith("PZ-SIC"):
try:
from ODD import PerdewZungerSIC as SIC
return SIC(xc=name[:-7])
except:
from gpaw.xc.sic import SIC
return SIC(xc=name[:-7])
elif name == "TPSS" or name == "M06L" or name == "revTPSS":
from gpaw.xc.kernel import XCKernel
kernel = XCKernel(name)
elif name.startswith("old"):
from gpaw.xc.kernel import XCKernel
kernel = XCKernel(name[3:])
elif name == "PPLDA":
from gpaw.xc.lda import PurePythonLDAKernel
kernel = PurePythonLDAKernel()
elif name in ["pyPBE", "pyPBEsol", "pyRPBE", "pyzvPBEsol"]:
from gpaw.xc.gga import PurePythonGGAKernel
kernel = PurePythonGGAKernel(name)
elif name == "2D-MGGA":
from gpaw.xc.mgga import PurePython2DMGGAKernel
kernel = PurePython2DMGGAKernel(name, parameters)
elif name[0].isdigit():
from gpaw.xc.parametrizedxc import ParametrizedKernel
kernel = ParametrizedKernel(name)
else:
kernel = LibXC(kernel)
if kernel.type == "LDA":
return LDA(kernel)
elif kernel.type == "GGA":
return GGA(kernel)
else:
return MGGA(kernel)
def XC(kernel, parameters=None, atoms=None, collinear=True):
"""Create XCFunctional object.
kernel: XCKernel object, dict or str
Kernel object or name of functional.
parameters: ndarray
Parameters for BEE functional.
Recognized names are: LDA, PW91, PBE, revPBE, RPBE, BLYP, HCTH407,
TPSS, M06-L, revTPSS, vdW-DF, vdW-DF2, EXX, PBE0, B3LYP, BEE,
GLLBSC. One can also use equivalent libxc names, for example
GGA_X_PBE+GGA_C_PBE is equivalent to PBE, and LDA_X to the LDA exchange.
In this way one has access to all the functionals defined in libxc.
See xc_funcs.h for the complete list. """
if isinstance(kernel, basestring):
kernel = xc_string_to_dict(kernel)
kwargs = {}
if isinstance(kernel, dict):
kwargs = kernel.copy()
name = kwargs.pop('name')
backend = kwargs.pop('backend', None)
if backend == 'libvdwxc' or name == 'vdW-DF-cx':
# Must handle libvdwxc before old vdw implementation to override
# behaviour for 'name'. Also, cx is not implemented by the old
# vdW module, so that always refers to libvdwxc.
from gpaw.xc.libvdwxc import get_libvdwxc_functional
return get_libvdwxc_functional(name=name, **kwargs)
elif backend:
error_msg = "A special backend for the XC functional was given, "\
"but not understood. Please check if there's a typo."
raise ValueError(error_msg)
if name in ['vdW-DF', 'vdW-DF2', 'optPBE-vdW', 'optB88-vdW',
'C09-vdW', 'mBEEF-vdW', 'BEEF-vdW']:
from gpaw.xc.vdw import VDWFunctional
return VDWFunctional(name, **kwargs)
elif name in ['EXX', 'PBE0', 'B3LYP',
'CAMY-BLYP', 'CAMY-B3LYP', 'LCY-BLYP', 'LCY-PBE']:
from gpaw.xc.hybrid import HybridXC
return HybridXC(name, **kwargs)
elif name.startswith('LCY-') or name.startswith('CAMY-'):
parts = name.split('(')
from gpaw.xc.hybrid import HybridXC
return HybridXC(parts[0], omega=float(parts[1][:-1]))
elif name in ['HSE03', 'HSE06']:
from gpaw.xc.exx import EXX
return EXX(name, **kwargs)
elif name == 'BEE1':
from gpaw.xc.bee import BEE1
kernel = BEE1(parameters)
elif name == 'BEE2':
from gpaw.xc.bee import BEE2
kernel = BEE2(parameters)
elif name.startswith('GLLB'):
from gpaw.xc.gllb.nonlocalfunctionalfactory import \
NonLocalFunctionalFactory
# Pass kwargs somewhere?
xc = NonLocalFunctionalFactory().get_functional_by_name(name)
xc.print_functional()
return xc
elif name == 'LB94':
from gpaw.xc.lb94 import LB94
kernel = LB94()
elif name == 'TB09':
from gpaw.xc.tb09 import TB09
return TB09(**kwargs)
elif name.endswith('PZ-SIC'):
from gpaw.xc.sic import SIC
return SIC(xc=name[:-7], **kwargs)
elif name in ['TPSS', 'M06-L', 'M06L', 'revTPSS']:
if name == 'M06L':
name = 'M06-L'
warnings.warn('Please use M06-L instead of M06L')
from gpaw.xc.kernel import XCKernel
kernel = XCKernel(name)
elif name.startswith('old'):
from gpaw.xc.kernel import XCKernel
kernel = XCKernel(name[3:])
elif name == 'PPLDA':
from gpaw.xc.lda import PurePythonLDAKernel
kernel = PurePythonLDAKernel()
elif name in ['pyPBE', 'pyPBEsol', 'pyRPBE', 'pyzvPBEsol']:
from gpaw.xc.gga import PurePythonGGAKernel
kernel = PurePythonGGAKernel(name)
elif name == '2D-MGGA':
from gpaw.xc.mgga import PurePython2DMGGAKernel
kernel = PurePython2DMGGAKernel(name, parameters)
elif name[0].isdigit():
from gpaw.xc.parametrizedxc import ParametrizedKernel
kernel = ParametrizedKernel(name)
elif name == 'null':
from gpaw.xc.kernel import XCNull
kernel = XCNull()
elif name == 'QNA':
from gpaw.xc.qna import QNA
return QNA(atoms, kernel['parameters'], kernel['setup_name'],
alpha=kernel['alpha'], stencil=kwargs.get('stencil', 2))
else:
kernel = LibXC(name)
if kernel.type == 'LDA':
if not collinear:
kernel = NonCollinearLDAKernel(kernel)
xc = LDA(kernel, **kwargs)
return xc
elif kernel.type == 'GGA':
return GGA(kernel, **kwargs)
else:
return MGGA(kernel, **kwargs)