def calculate(self, e_g, n_sg, dedn_sg,
sigma_xg=None, dedsigma_xg=None,
tau_sg=None, dedtau_sg=None):
XCKernel.calculate(self, e_g, n_sg, dedn_sg, sigma_xg, dedsigma_xg)
for s, n_g in enumerate(n_sg):
n_g = n_g * len(n_sg)
n_g[n_g < 1e-10] = 1e-10
y_g = n_g**(1 / 3.0)
x_g = sigma_xg[2 * s]**0.5 / (y_g * n_g) * len(n_sg)
x_g[x_g > 500] = 0.0
dedn_sg[s] -= (self.beta * x_g**2 * y_g /
(1 + 3 * self.beta * x_g * np.arcsinh(x_g)))
dedsigma_xg[:] = 0.0
def create_xc(func, mode):
isinstance(func, str)
isinstance(mode, int)
if mode == 0:
xc = LibXC(func)
else:
xc = XCKernel(func)
return xc
def calculate(self,
e_g,
n_sg,
dedn_sg,
sigma_xg=None,
dedsigma_xg=None,
tau_sg=None,
dedtau_sg=None):
XCKernel.calculate(self, e_g, n_sg, dedn_sg, sigma_xg, dedsigma_xg)
for s, n_g in enumerate(n_sg):
n_g = n_g * len(n_sg)
n_g[n_g < 1e-10] = 1e-10
y_g = n_g**(1 / 3.0)
x_g = sigma_xg[2 * s]**0.5 / (y_g * n_g) * len(n_sg)
x_g[x_g > 500] = 0.0
dedn_sg[s] -= (self.beta * x_g**2 * y_g /
(1 + 3 * self.beta * x_g * np.arcsinh(x_g)))
dedsigma_xg[:] = 0.0
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)
import numpy as np
from gpaw.xc.libxc import LibXC, short_names
from gpaw.xc.kernel import XCKernel, codes
from gpaw.xc.bee import BEE1
functionals = [LibXC(name) for name in short_names]
functionals += [XCKernel(name) for name in codes]
functionals += [BEE1()]
#name = 'LDA'
#name = 'PBE'
#functionals = [LibXC('MGGA_X_TPSS')]
# XCKernel(name)]
#functionals = [f for f in functionals if f.type=='MGGA']
def f1(n_xg, xc):
e_g = np.empty_like(n_xg[0])
n_sg = n_xg[:1]
sigma_xg = n_xg[1:2]
tau_sg = n_xg[2:]
dedn_sg = np.zeros_like(n_sg)
dedsigma_xg = np.zeros_like(sigma_xg)
dedtau_sg = np.zeros_like(tau_sg)
xc.calculate(e_g, n_sg, dedn_sg, sigma_xg, dedsigma_xg, tau_sg, dedtau_sg)
return e_g, np.concatenate((dedn_sg, dedsigma_xg, dedtau_sg))
def f2(n_xg, xc):
e_g = np.empty_like(n_xg[0])
n_sg = n_xg[:2]
sigma_xg = n_xg[2:5]
tau_sg = n_xg[5:]
dedn_sg = np.zeros_like(n_sg)
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 __init__(self, beta=0.05):
XCKernel.__init__(self, 'LDA')
self.name = 'LB94'
self.type = 'GGA'
self.beta = beta
def __init__(self, beta=0.05):
XCKernel.__init__(self, 'LDA')
self.name = 'LB94'
self.type = 'GGA'
self.beta = beta
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)