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-7,
txt=None,
xc='ALDA',
print_xc_scf=False,
hilbert_trans=True,
time_ordered=False,
optical_limit=False,
comm=None,
kcommsize=None):
CHI.__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, vcut=vcut,
ftol=ftol, txt=txt, xc=xc, hilbert_trans=hilbert_trans,
time_ordered=time_ordered, optical_limit=optical_limit,
comm=comm, kcommsize=kcommsize)
self.df_flag = False
self.print_bootstrap = print_xc_scf
self.df1_w = None # NLF RPA
self.df2_w = None # LF RPA
self.df3_w = None # NLF ALDA
self.df4_w = None # LF ALDA
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-7,
txt=None,
xc='ALDA',
print_xc_scf=False,
hilbert_trans=True,
time_ordered=False,
optical_limit=False,
comm=None,
kcommsize=None):
CHI.__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,
vcut=vcut,
ftol=ftol,
txt=txt,
xc=xc,
hilbert_trans=hilbert_trans,
time_ordered=time_ordered,
optical_limit=optical_limit,
comm=comm,
kcommsize=kcommsize)
self.df_flag = False
self.print_bootstrap = print_xc_scf
self.df1_w = None # NLF RPA
self.df2_w = None # LF RPA
self.df3_w = None # NLF ALDA
self.df4_w = None # LF ALDA
def __init__(self,
calc=None,
nbands=None,
w=None,
q=None,
ecut=10.,
eta=0.2,
ftol=1e-7,
txt=None,
hilbert_trans=True,
full_response=False,
optical_limit=False,
kcommsize=None):
CHI.__init__(self, calc, nbands, w, q, ecut, eta, ftol, txt,
hilbert_trans, full_response, optical_limit, kcommsize)
self.df1_w = None
self.df2_w = None
def __init__(self,
calc=None,
nbands=None,
w=None,
q=None,
ecut=10.,
eta=0.2,
ftol=1e-7,
txt=None,
hilbert_trans=True,
full_response=False,
optical_limit=False,
kcommsize=None):
CHI.__init__(self, calc, nbands, w, q, ecut,
eta, ftol, txt, hilbert_trans, full_response, optical_limit, kcommsize)
self.df1_w = None
self.df2_w = None
print(name)
if 1:
calc = a.calc = GPAW(kpts=kpts,
eigensolver='rmm-diis',
usesymm=sym,
mode='pw',
width=0.001,
txt=name + '.txt')
e = a.get_potential_energy()
#calc.diagonalize_full_hamiltonian(nbands=100)
calc.write(name, 'all')
calc = GPAW(name, txt=None, communicator=serial_comm)
chiold = CHI(calc, w=omega, q=q_c, ecut=100,
hilbert_trans=False, xc='RPA',
G_plus_q=True, txt=name + '.logold')
chiold.initialize()
chiold.calculate()
chi0old_wGG = chiold.chi0_wGG
chi = Chi0(calc, omega, hilbert=False,
ecut=100, txt=name + '.log')
pd, chi0_wGG, _, _ = chi.calculate(q_c)
assert abs(chi0_wGG - chi0old_wGG).max() < 1e-15
if sym is None and not center:
chi00_w = chi0_wGG[:, 0, 0]
elif -1 not in calc.wfs.kd.bz2bz_ks:
assert abs(chi0_wGG[:, 0, 0] - chi00_w).max() < 3e-5
calc = a.calc = GPAW(kpts=kpts,
eigensolver='rmm-diis',
symmetry={'point_group': sym},
mode='pw',
width=0.001,
txt=name + '.txt')
e = a.get_potential_energy()
#calc.diagonalize_full_hamiltonian(nbands=100)
calc.write(name, 'all')
calc = GPAW(name, txt=None, communicator=serial_comm)
chiold = CHI(calc,
w=omega,
q=q_c,
ecut=100,
hilbert_trans=False,
xc='RPA',
G_plus_q=True,
txt=name + '.logold')
chiold.initialize()
chiold.calculate()
chi0old_wGG = chiold.chi0_wGG
chi = Chi0(calc,
omega,
hilbert=False,
ecut=100,
txt=name + '.log')
pd, chi0_wGG, _, _ = chi.calculate(q_c)
assert abs(chi0_wGG - chi0old_wGG).max() < 1e-15
