def test_selfconsistent():
from gpaw import GPAW
from ase.build import molecule
from gpaw.xc.gga import GGA
system = molecule('H2O')
system.center(vacuum=3.)
def test(xc):
calc = GPAW(
mode='lcao',
xc=xc,
setups='sg15',
txt='gpaw.%s.txt' % str(xc) # .kernel.name
)
system.set_calculator(calc)
return system.get_potential_energy()
libxc_results = {}
for name in ['GGA_X_PBE_R+LDA_C_PW', 'GGA_X_RPW86+LDA_C_PW']:
xc = GGA(LibXC(name))
e = test(xc)
libxc_results[name] = e
cx_gga_results = {}
cx_gga_results['rpw86'] = test(GGA(CXGGAKernel(just_kidding=True)))
cx_gga_results['lv_rpw86'] = test(GGA(CXGGAKernel(just_kidding=False)))
vdw_results = {}
vdw_coef0_results = {}
for vdw in [vdw_df(), vdw_df2(), vdw_df_cx()]:
vdw.vdwcoef = 0.0
vdw_coef0_results[vdw.__class__.__name__] = test(vdw)
vdw.vdwcoef = 1.0 # Leave nicest text file by running real calc last
vdw_results[vdw.__class__.__name__] = test(vdw)
from gpaw.mpi import world
# These tests basically verify that the LDA/GGA parts of vdwdf
# work correctly.
if world.rank == 0:
print('Now comparing...')
err1 = cx_gga_results['rpw86'] - libxc_results['GGA_X_RPW86+LDA_C_PW']
print('Our rpw86 must be identical to that of libxc. Err=%e' % err1)
print('RPW86 interpolated with Langreth-Vosko stuff differs by %f' %
(cx_gga_results['lv_rpw86'] - cx_gga_results['rpw86']))
print('Each vdwdf with vdwcoef zero must yield same result as gga'
'kernel')
err_df1 = vdw_coef0_results['VDWDF'] - libxc_results['GGA_X_PBE_R+'
'LDA_C_PW']
print(' df1 err=%e' % err_df1)
err_df2 = vdw_coef0_results['VDWDF2'] - libxc_results['GGA_X_RPW86+'
'LDA_C_PW']
print(' df2 err=%e' % err_df2)
err_cx = vdw_coef0_results['VDWDFCX'] - cx_gga_results['lv_rpw86']
print(' cx err=%e' % err_cx)
def vdw_df2(**kwargs):
kwargs1 = dict(name='vdW-DF2',
setup_name='PBE',
semilocal_xc=GGA(LibXC('GGA_X_RPW86+LDA_C_PW'),
stencil=kwargs.pop('stencil', 2)))
kwargs1.update(kwargs)
return VDWXC(**kwargs1)
def vdw_C09(**kwargs):
kwargs1 = dict(name='vdW-C09',
libvdwxc_name='vdW-DF',
setup_name='PBE',
semilocal_xc=GGA(LibXC('GGA_X_C09X+LDA_C_PW'),
stencil=kwargs.pop('stencil', 2)))
kwargs1.update(kwargs)
return VDWXC(**kwargs1)
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 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)
def vdw_df_cx(**kwargs):
# cx semilocal exchange is in libxc 2.2.2 or newer (or maybe from older)
kernel = kwargs.get('kernel')
if kernel is None:
kernel = LibXC('GGA_X_LV_RPW86+LDA_C_PW')
kwargs1 = dict(
name='vdW-DF-cx',
setup_name='PBE',
# PBEsol is most correct but not distributed by default.
semilocal_xc=GGA(kernel, stencil=kwargs.pop('stencil', 2)))
kwargs1.update(kwargs)
return VDWXC(**kwargs1)
def vdw_df_cx(*args, **kwargs):
try:
# Exists in libxc 2.2.2 or newer (or maybe from older)
kernel = LibXC('GGA_X_LV_RPW86+LDA_C_PW')
except NameError:
kernel = CXGGAKernel()
# Hidden debug feature
if kwargs.get('gga_backend') == 'purepython':
kernel = CXGGAKernel()
kwargs.pop('gga_backend')
assert 'gga_backend' not in kwargs
return VDWXC(semilocal_xc=GGA(kernel), name='vdW-DF-CX', *args, **kwargs)
def vdw_C09(*args, **kwargs):
return VDWXC(semilocal_xc=GGA(LibXC('GGA_X_C09X+LDA_C_PW')),
name='vdW-C09',
libvdwxc_name='vdW-DF',
*args,
**kwargs)
def vdw_optB88(*args, **kwargs):
return VDWXC(semilocal_xc=GGA(LibXC('GGA_X_OPTB88_VDW+LDA_C_PW')),
name='optB88',
libvdwxc_name='vdW-DF',
*args,
**kwargs)
def vdw_df2(*args, **kwargs):
return VDWXC(semilocal_xc=GGA(LibXC('GGA_X_RPW86+LDA_C_PW')),
name='vdW-DF2',
*args,
**kwargs)
def vdw_df(*args, **kwargs):
return VDWXC(semilocal_xc=GGA(LibXC('GGA_X_PBE_R+LDA_C_PW')),
name='vdW-DF',
*args,
**kwargs)
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, 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)
