def calculate_gga(self, e_g, n_sg, dedn_sg, sigma_xg, dedsigma_xg):
GGA.calculate_gga(self, e_g, n_sg, dedn_sg, sigma_xg, dedsigma_xg)
eLDAc_g = self.gd.empty()
vLDAc_sg = self.gd.zeros(1)
if self.vdwcoef == 0.0:
return
if len(n_sg) == 1:
self.LDAc.calculate(eLDAc_g, n_sg, vLDAc_sg)
e = self.get_non_local_energy(n_sg[0], sigma_xg[0], eLDAc_g, vLDAc_sg[0], dedn_sg[0], dedsigma_xg[0])
else:
n_sg = n_sg.sum(0)
n_sg.shape = (1,) + n_sg.shape
self.LDAc.calculate(eLDAc_g, n_sg, vLDAc_sg)
v_g = np.zeros_like(e_g)
deda2nl_g = np.zeros_like(e_g)
a2_g = sigma_xg[0] + 2 * sigma_xg[1] + sigma_xg[2]
e = self.get_non_local_energy(n_sg[0], a2_g, eLDAc_g, vLDAc_sg[0], v_g, deda2nl_g)
dedsigma_xg[0] += self.vdwcoef * deda2nl_g
dedsigma_xg[1] += self.vdwcoef * 2 * deda2nl_g
dedsigma_xg[2] += self.vdwcoef * deda2nl_g
dedn_sg += self.vdwcoef * v_g
if self.gd.comm.rank == 0:
e_g[0, 0, 0] += self.vdwcoef * e / self.gd.dv
def calculate_gga(self, e_g, n_sg, dedn_sg, sigma_xg, dedsigma_xg):
GGA.calculate_gga(self, e_g, n_sg, dedn_sg, sigma_xg, dedsigma_xg)
eLDAc_g = self.gd.empty()
vLDAc_sg = self.gd.zeros(1)
if self.vdwcoef == 0.0:
return
if len(n_sg) == 1:
self.LDAc.calculate(eLDAc_g, n_sg, vLDAc_sg)
e = self.get_non_local_energy(n_sg[0], sigma_xg[0], eLDAc_g,
vLDAc_sg[0], dedn_sg[0],
dedsigma_xg[0])
else:
n_sg = n_sg.sum(0)
n_sg.shape = (1, ) + n_sg.shape
self.LDAc.calculate(eLDAc_g, n_sg, vLDAc_sg)
v_g = np.zeros_like(e_g)
deda2nl_g = np.zeros_like(e_g)
a2_g = sigma_xg[0] + 2 * sigma_xg[1] + sigma_xg[2]
e = self.get_non_local_energy(n_sg[0], a2_g, eLDAc_g, vLDAc_sg[0],
v_g, deda2nl_g)
dedsigma_xg[0] += self.vdwcoef * deda2nl_g
dedsigma_xg[1] += self.vdwcoef * 2 * deda2nl_g
dedsigma_xg[2] += self.vdwcoef * deda2nl_g
dedn_sg += self.vdwcoef * v_g
if self.gd.comm.rank == 0:
e_g[0, 0, 0] += self.vdwcoef * e / self.gd.dv
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 __init__(self, kernel, nn=1):
"""Meta GGA functional.
nn: int
Number of neighbor grid points to use for FD stencil for
wave function gradient.
"""
self.nn = nn
GGA.__init__(self, kernel)
def __init__(self, atoms, parameters, qna_setup_name='PBE', alpha=2.0,
override_atoms=None, stencil=2):
# override_atoms is only used to test the partial derivatives
# of xc-functional
kernel = QNAKernel(self)
GGA.__init__(self, kernel, stencil=stencil)
self.atoms = atoms
self.parameters = parameters
self.qna_setup_name = qna_setup_name
self.alpha = alpha
self.override_atoms = override_atoms
self.orbital_dependent = False
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 set_grid_descriptor(self, gd):
GGA.set_grid_descriptor(self, gd)
self.dedmu_g = gd.zeros()
self.dedbeta_g = gd.zeros()
# Create gaussian LFC
l_lim = 1.0e-30
rcut = 12
points = 200
r_i = np.linspace(0, rcut, points + 1)
rcgauss = 1.2
g_g = (2 / rcgauss**3 / np.pi *
np.exp(-((r_i / rcgauss)**2)**self.alpha))
# Values too close to zero can cause numerical problems especially with
# forces (some parts of the mu and beta field can become negative)
g_g[np.where(g_g < l_lim)] = l_lim
spline = Spline(l=0, rmax=rcut, f_g=g_g)
spline_j = [[spline]] * len(self.atoms)
self.Pa = LFC(gd, spline_j)
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 calculate_paw_correction(self, setup, D_sp, dEdD_sp=None,
addcoredensity=True, a=None):
assert not hasattr(self, 'D_sp')
self.D_sp = D_sp
self.n = 0
self.ae = True
self.c = setup.xc_correction
self.dEdD_sp = dEdD_sp
if self.c.tau_npg is None:
self.c.tau_npg, self.c.taut_npg = self.initialize_kinetic(self.c)
E = GGA.calculate_paw_correction(self, setup, D_sp, dEdD_sp,
addcoredensity, a)
del self.D_sp, self.n, self.ae, self.c, self.dEdD_sp
return E
def calculate_paw_correction(self,
setup,
D_sp,
dEdD_sp=None,
addcoredensity=True,
a=None):
assert not hasattr(self, 'D_sp')
self.D_sp = D_sp
self.n = 0
self.ae = True
self.c = setup.xc_correction
self.dEdD_sp = dEdD_sp
if self.c.tau_npg is None:
self.c.tau_npg, self.c.taut_npg = self.initialize_kinetic(self.c)
E = GGA.calculate_paw_correction(self, setup, D_sp, dEdD_sp,
addcoredensity, a)
del self.D_sp, self.n, self.ae, self.c, self.dEdD_sp
return E
def calculate_gga(self, *args):
GGA.calculate_gga(self, *args)
RealSpaceVDWFunctional.calculate_gga(self, *args)
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 __init__(self, name, kernel, **kwargs):
RealSpaceVDWFunctional.__init__(self, **kwargs)
GGA.__init__(self, kernel)
self.name = name
def __init__(
self,
name,
world=None,
q0cut=5.0,
phi0=0.5,
ds=1.0,
Dmax=20.0,
nD=201,
ndelta=21,
soft_correction=False,
kernel=None,
Zab=None,
vdwcoef=1.0,
verbose=False,
energy_only=False,
):
"""vdW-DF.
parameters:
name: str
Name of functional.
world: MPI communicator
Communicator to parallelize over. Defaults to gpaw.mpi.world.
q0cut: float
Maximum value for q0.
phi0: float
Smooth value for phi(0,0).
ds: float
Cutoff for smooth kernel.
Dmax: float
Maximum value for D.
nD: int
Number of values for D in kernel-table.
ndelta: int
Number of values for delta in kernel-table.
soft_correction: bool
Correct for soft kernel.
kernel:
Which kernel to use.
Zab:
parameter in nonlocal kernel.
vdwcoef: float
Scaling of vdW energy.
verbose: bool
Print useful information.
"""
if world is None:
self.world = mpi.world
else:
self.world = world
self.q0cut = q0cut
self.phi0 = phi0
self.ds = ds
self.delta_i = np.linspace(0, 1.0, ndelta)
self.D_j = np.linspace(0, Dmax, nD)
self.verbose = verbose
self.read_table()
self.soft_correction = soft_correction
if soft_correction:
dD = self.D_j[1]
self.C_soft = np.dot(self.D_j ** 2, self.phi_ij[0]) * 4 * pi * dD
self.gd = None
self.energy_only = energy_only
self.timer = nulltimer
if name == "vdW-DF":
assert kernel is None and Zab is None
kernel = LibXC("GGA_X_PBE_R+LDA_C_PW")
Zab = -0.8491
elif name == "vdW-DF2":
assert kernel is None and Zab is None
kernel = LibXC("GGA_X_RPW86+LDA_C_PW")
Zab = -1.887
elif name == "optPBE-vdW":
assert kernel is None and Zab is None
kernel = LibXC("GGA_X_OPTPBE_VDW+LDA_C_PW")
Zab = -0.8491
elif name == "optB88-vdW":
assert kernel is None and Zab is None
kernel = LibXC("GGA_X_OPTB88_VDW+LDA_C_PW")
Zab = -0.8491
elif name == "C09-vdW":
assert kernel is None and Zab is None
kernel = LibXC("GGA_X_C09X+LDA_C_PW")
Zab = -0.8491
else:
assert kernel is not None and Zab is not None
self.Zab = Zab
GGA.__init__(self, kernel)
self.vdwcoef = vdwcoef
self.name = name
self.LDAc = LibXC("LDA_C_PW")
def set_grid_descriptor(self, gd):
GGA.set_grid_descriptor(self, gd)
RealSpaceVDWFunctional.set_grid_descriptor(self, gd)
def set_grid_descriptor(self, gd):
GGA.set_grid_descriptor(self, gd)
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)
def set_grid_descriptor(self, gd):
GGA.set_grid_descriptor(self, gd)
FFTVDWFunctional.set_grid_descriptor(self, gd)
def __init__(self, kernel):
"""Meta GGA functional."""
GGA.__init__(self, kernel)
def __init__(self, name, kernel, **kwargs):
RealSpaceVDWFunctional.__init__(self, **kwargs)
GGA.__init__(self, kernel)
self.name = name
def set_grid_descriptor(self, gd):
GGA.set_grid_descriptor(self, gd)
FFTVDWFunctional.set_grid_descriptor(self, gd)
def set_grid_descriptor(self, gd):
GGA.set_grid_descriptor(self, gd)
RealSpaceVDWFunctional.set_grid_descriptor(self, gd)
def __init__(self, kernel):
"""Meta GGA functional."""
GGA.__init__(self, kernel)
def calculate_paw_correction(self, setup, D_sp, dEdD_sp=None,
addcoredensity=True, a=None):
self.current_atom = a
return GGA.calculate_paw_correction(self, setup, D_sp, dEdD_sp,
addcoredensity, a)
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,
name,
world=None,
q0cut=5.0,
phi0=0.5,
ds=1.0,
Dmax=20.0,
nD=201,
ndelta=21,
soft_correction=False,
kernel=None,
Zab=None,
vdwcoef=1.0,
verbose=False,
energy_only=False):
"""vdW-DF.
parameters:
name: str
Name of functional.
world: MPI communicator
Communicator to parallelize over. Defaults to gpaw.mpi.world.
q0cut: float
Maximum value for q0.
phi0: float
Smooth value for phi(0,0).
ds: float
Cutoff for smooth kernel.
Dmax: float
Maximum value for D.
nD: int
Number of values for D in kernel-table.
ndelta: int
Number of values for delta in kernel-table.
soft_correction: bool
Correct for soft kernel.
kernel:
Which kernel to use.
Zab:
parameter in nonlocal kernel.
vdwcoef: float
Scaling of vdW energy.
verbose: bool
Print useful information.
"""
if world is None:
self.world = mpi.world
else:
self.world = world
self.q0cut = q0cut
self.phi0 = phi0
self.ds = ds
self.delta_i = np.linspace(0, 1.0, ndelta)
self.D_j = np.linspace(0, Dmax, nD)
self.verbose = verbose
self.read_table()
self.soft_correction = soft_correction
if soft_correction:
dD = self.D_j[1]
self.C_soft = np.dot(self.D_j**2, self.phi_ij[0]) * 4 * pi * dD
self.gd = None
self.energy_only = energy_only
self.timer = nulltimer
if name == 'vdW-DF':
assert kernel is None and Zab is None
kernel = LibXC('GGA_X_PBE_R+LDA_C_PW')
Zab = -0.8491
elif name == 'vdW-DF2':
assert kernel is None and Zab is None
kernel = LibXC('GGA_X_PW86+LDA_C_PW')
Zab = -1.887
self.Zab = Zab
GGA.__init__(self, kernel)
self.vdwcoef = vdwcoef
self.name = name
self.LDAc = LibXC('LDA_C_PW')
def set_grid_descriptor(self, gd):
GGA.set_grid_descriptor(self, gd)
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 calculate_gga(self, *args):
GGA.calculate_gga(self, *args)
FFTVDWFunctional.calculate_gga(self, *args)