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