def __init__(
self,
file=None,
nbands=None,
bands=None,
kpoints=None,
e_skn=None,
eshift=None,
w=None,
ecut=150.,
eta=0.1,
ppa=False,
E0=None,
hilbert_trans=False,
wpar=1,
vcut=None,
numint=False,
txt=None
):
BASECHI.__init__(self, calc=file, nbands=nbands, w=w, eshift=eshift, ecut=ecut, eta=eta, txt=devnull)
self.file = file
self.gwnbands = nbands
self.bands = bands
self.kpoints = kpoints
self.user_skn = e_skn
self.ppa = ppa
self.E0 = E0
self.hilbert_trans = hilbert_trans
self.wpar = wpar
self.vcut = vcut
self.numint = numint
self.gwtxtname = txt
def __init__(
self,
calc=None,
nbands=None,
w=None,
q=None,
eshift=None,
ecut=10.0,
density_cut=None,
G_plus_q=False,
eta=0.2,
rpad=None,
vcut=None,
ftol=1e-5,
txt=None,
xc="ALDA",
hilbert_trans=True,
time_ordered=False,
optical_limit=False,
comm=None,
kcommsize=None,
):
BASECHI.__init__(
self,
calc=calc,
nbands=nbands,
w=w,
q=q,
eshift=eshift,
ecut=ecut,
density_cut=density_cut,
G_plus_q=G_plus_q,
eta=eta,
rpad=rpad,
ftol=ftol,
txt=txt,
optical_limit=optical_limit,
)
# if vcut is None:
# vcut = '%dD' % self.calc.wfs.gd.pbc_c.sum()
self.vcut = vcut
self.xc = xc
self.hilbert_trans = hilbert_trans
self.full_hilbert_trans = time_ordered
self.kcommsize = kcommsize
self.comm = comm
if self.comm is None:
self.comm = world
self.chi0_wGG = None
def __init__(
self,
calc=None,
nbands=None,
nc=None,
nv=None,
w=None,
q=None,
eshift=None,
ecut=10.,
eta=0.2,
gw_skn=None, # GW QP energies in Hartree
rpad=None,
vcut=None, # Coulomb cutoff only 2D works
ftol=1e-5,
txt=None,
optical_limit=None,
integrate_coulomb=None,
print_coulomb=False,
coupling=False, # False : use Tamm-Dancoff Approx
mode='BSE', # BSE, TDHF or RPA
kernel_file=None, #'W_qGG',
qsymm=True):
BASECHI.__init__(self,
calc=calc,
nbands=nbands,
w=w,
q=q,
eshift=eshift,
ecut=ecut,
eta=eta,
rpad=rpad,
ftol=ftol,
txt=txt,
optical_limit=optical_limit)
assert mode in ['RPA', 'TDHF', 'BSE']
self.epsilon_w = None
self.coupling = coupling
self.vcut = vcut
self.nc = nc # conduction band index
self.nv = nv # valence band index
self.gw_skn = gw_skn
self.mode = mode
self.integrate_coulomb = integrate_coulomb
self.print_coulomb = print_coulomb
self.kernel_file = kernel_file
self.qsymm = qsymm
def __init__(self,
calc=None,
nbands=None,
w=None,
q=None,
ecut=10.,
eta=0.2,
ftol=1e-5,
txt=None,
optical_limit=False):
BASECHI.__init__(self, calc, nbands, w, q, ecut, eta, ftol, txt,
optical_limit)
self.epsilon_w = None
def __init__(self,
calc=None,
nbands=None,
w=None,
q=None,
ecut=10.,
eta=0.2,
ftol=1e-5,
txt=None,
optical_limit=False):
BASECHI.__init__(self, calc, nbands, w, q, ecut,
eta, ftol, txt, optical_limit)
self.epsilon_w = None
def __init__(self,
calc=None,
nbands=None,
nc=None,
nv=None,
w=None,
q=None,
eshift=None,
ecut=10.,
eta=0.2,
gw_skn=None, # GW QP energies in Hartree
rpad=None,
vcut=None, # Coulomb cutoff only 2D works
ftol=1e-5,
txt=None,
optical_limit=None,
integrate_coulomb=None,
print_coulomb=False,
coupling=False, # False : use Tamm-Dancoff Approx
mode='BSE', # BSE, TDHF or RPA
kernel_file=None,#'W_qGG',
qsymm=True):
BASECHI.__init__(self, calc=calc, nbands=nbands, w=w, q=q,
eshift=eshift, ecut=ecut, eta=eta, rpad=rpad,
ftol=ftol, txt=txt, optical_limit=optical_limit)
assert mode is 'RPA' or 'TDHF' or 'BSE'
self.epsilon_w = None
self.coupling = coupling
self.vcut = vcut
self.nc = nc # conduction band index
self.nv = nv # valence band index
self.gw_skn = gw_skn
self.mode = mode
self.integrate_coulomb = integrate_coulomb
self.print_coulomb = print_coulomb
self.kernel_file = kernel_file
self.qsymm = qsymm
def __init__(self,
file=None,
nbands=None,
bands=None,
kpoints=None,
e_skn=None,
eshift=None,
w=None,
ecut=150.,
eta=0.1,
ppa=False,
E0=None,
hilbert_trans=False,
wpar=1,
vcut=None,
numint=False,
txt=None):
BASECHI.__init__(self,
calc=file,
nbands=nbands,
w=w,
eshift=eshift,
ecut=ecut,
eta=eta,
txt=devnull)
self.file = file
self.gwnbands = nbands
self.bands = bands
self.kpoints = kpoints
self.user_skn = e_skn
self.ppa = ppa
self.E0 = E0
self.hilbert_trans = hilbert_trans
self.wpar = wpar
self.vcut = vcut
self.numint = numint
self.gwtxtname = txt
def __init__(self,
calc=None,
nbands=None,
w=None,
q=None,
ecut=10.,
eta=0.2,
ftol=1e-5,
txt=None,
hilbert_trans=True,
full_response=False,
optical_limit=False,
kcommsize=None):
BASECHI.__init__(self, calc, nbands, w, q, ecut,
eta, ftol, txt, optical_limit)
self.hilbert_trans = hilbert_trans
self.full_hilbert_trans = full_response
self.kcommsize = kcommsize
self.comm = world
self.chi0_wGG = None
def __init__(self,
calc=None,
nbands=None,
w=None,
q=None,
eshift=None,
ecut=10.,
density_cut=None,
G_plus_q=False,
eta=0.2,
rpad=None,
vcut=None,
ftol=1e-5,
txt=None,
xc='ALDA',
hilbert_trans=True,
time_ordered=False,
optical_limit=False,
comm=None,
kcommsize=None):
BASECHI.__init__(self, calc=calc, nbands=nbands, w=w, q=q,
eshift=eshift, ecut=ecut,
density_cut=density_cut, G_plus_q=G_plus_q, eta=eta,
rpad=rpad, ftol=ftol, txt=txt,
optical_limit=optical_limit)
#if vcut is None:
# vcut = '%dD' % self.calc.wfs.gd.pbc_c.sum()
self.vcut = vcut
self.xc = xc
self.hilbert_trans = hilbert_trans
self.full_hilbert_trans = time_ordered
self.kcommsize = kcommsize
self.comm = comm
if self.comm is None:
self.comm = world
self.chi0_wGG = None
def __init__(self,
calc=None,
nbands=None,
w=None,
q=None,
ecut=10.,
eta=0.2,
ftol=1e-5,
txt=None,
hilbert_trans=True,
full_response=False,
optical_limit=False,
kcommsize=None):
BASECHI.__init__(self, calc, nbands, w, q, ecut, eta, ftol, txt,
optical_limit)
self.hilbert_trans = hilbert_trans
self.full_hilbert_trans = full_response
self.kcommsize = kcommsize
self.comm = world
self.chi0_wGG = None
