atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('Al.gpw','all')
if bse:
bse = BSE('Al.gpw',
w=np.linspace(0,24,241),
nv=[0,4],
nc=[0,4],
coupling=True,
mode='RPA',
q=np.array([0.25, 0, 0]),
ecut=50.,
eta=0.2)
bse.get_dielectric_function('Al_bse.dat')
if df:
# Excited state calculation
q = np.array([1/4.,0.,0.])
w = np.linspace(0, 24, 241)
df = DF(calc='Al.gpw',
q=q,
w=w,
eta=0.2,
ecut=50,
hilbert_trans=False)
df.get_EELS_spectrum(filename='Al_df.dat')
df.write('Al.pckl')
df.check_sum_rule()
response = calc.hamiltonian.xc.xcs['RESPONSE']
response.calculate_delta_xc()
E_ks, dis = response.calculate_delta_xc_perturbation()
bse = BSE(calc,
w=np.linspace(0., 5., 501),
q=np.array([0.0001, 0., 0.]),
optical_limit=True,
ecut=10,
eta=0.02,
nv=np.array([8,9]),
nc=np.array([9,10]),
eshift=dis,
nbands=15,
mode='BSE',
vcut='2D',
)
bse.get_dielectric_function('bse_cut.dat')
if rank == 0 and os.path.isfile('phi_qaGp'):
os.remove('phi_qaGp')
d = np.loadtxt('bse_cut.dat')
Nw = 88
if d[Nw,2] > d[Nw-1,2] and d[Nw,2] > d[Nw+1,2]:
pass
else:
raise ValueError('Absorption peak not correct ! ')
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('Al.gpw','all')
if bse:
bse = BSE('Al.gpw',
w=np.linspace(0,24,241),
nv=[0,4],
nc=[0,4],
coupling=True,
mode='RPA',
q=np.array([0.25, 0, 0]),
ecut=50.,
eta=0.2)
bse.get_dielectric_function('Al_bse.dat')
if df:
# Excited state calculation
q = np.array([1/4.,0.,0.])
w = np.linspace(0, 24, 241)
df = DF(calc='Al.gpw',
q=q,
w=w,
eta=0.2,
ecut=50,
hilbert_trans=False)
df.get_EELS_spectrum(filename='Al_df.dat')
df.write('Al.pckl')
df.check_sum_rule()
ecut = 50
eshift = 0.8
eta = 0.2
df = DielectricFunction('gs_Si.gpw',
ecut=ecut,
frequencies=np.linspace(0., 10., 1001),
nbands=8,
intraband=False,
hilbert=False,
eta=eta,
eshift=eshift,
txt='rpa_Si.txt')
df.get_dielectric_function(filename='eps_rpa_Si.csv')
bse = BSE('gs_Si.gpw',
ecut=ecut,
valence_bands=range(0, 4),
conduction_bands=range(4, 8),
nbands=50,
eshift=eshift,
mode='BSE',
integrate_gamma=0,
txt='bse_Si.txt')
bse.get_dielectric_function(filename='eps_bse_Si.csv',
eta=eta,
write_eig='bse_Si_eig.dat',
w_w=np.linspace(0.0, 10.0, 10001))
atoms.get_potential_energy()
calc.write('Si.gpw','all')
# no symmetry BSE
eshift = 0.8
bse = BSE('Si.gpw',
w=np.linspace(0,10,201),
q=np.array([0.0001, 0, 0.0]),
optical_limit=True,
ecut=150.,
nc=np.array([4,6]),
nv=np.array([2,4]),
eshift=eshift,
nbands=8,
qsymm=False)
bse.get_dielectric_function('bse_nosymm.dat')
if rank == 0 and os.path.isfile('phi_qaGp'):
os.remove('phi_qaGp')
# with symmetry BSE
eshift = 0.8
bse = BSE('Si.gpw',
w=np.linspace(0,10,201),
q=np.array([0.0001,0,0.0]),
optical_limit=True,
ecut=150.,
nc=np.array([4,6]),
nv=np.array([2,4]),
eshift=eshift,
import numpy as np
from gpaw.response.bse import BSE
w_grid = np.linspace(0, 15, 1001)
# It stores the four-points kernel used for building the two-particles
# Hamiltonian in LiF_W_qGG.
bse = BSE('LiF_fulldiag.gpw',
w=w_grid,
q=np.array([0.0001, 0., 0.]),
optical_limit=True,
ecut=30,
nbands=60,
eta=0.1,
kernel_file='LiF_W_qGG',
txt='LiF_BSE_out.txt')
# Calculate the dielectric function calculated at the BSE level:
df_BSE = bse.get_dielectric_function()
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('Si.gpw', 'all')
if bse:
eshift = 0.8
bse = BSE('Si.gpw',
ecut=50.,
valence_bands=range(4),
conduction_bands=range(4, 8),
eshift=eshift,
nbands=8,
write_h=False,
write_v=False)
w_w, eps_w = bse.get_dielectric_function(filename=None,
eta=0.2,
w_w=np.linspace(0, 10, 2001))
if check:
w_ = 2.552
I_ = 421.15
w, I = findpeak(w_w, eps_w.imag)
equal(w, w_, 0.01)
equal(I, I_, 0.1)
if GS and nosym:
atoms = bulk('Si', 'diamond', a=a)
calc = GPAW(mode='pw',
kpts={
'size': (2, 2, 2),
'gamma': True
},
atoms.get_potential_energy()
calc.write('Si.gpw', 'all')
# no symmetry BSE
eshift = 0.8
bse = BSE('Si.gpw',
w=np.linspace(0, 10, 201),
q=np.array([0.0001, 0, 0.0]),
optical_limit=True,
ecut=150.,
nc=np.array([4, 6]),
nv=np.array([2, 4]),
eshift=eshift,
nbands=8,
qsymm=False)
bse.get_dielectric_function('bse_nosymm.dat')
if rank == 0 and os.path.isfile('phi_qaGp'):
os.remove('phi_qaGp')
# with symmetry BSE
eshift = 0.8
bse = BSE('Si.gpw',
w=np.linspace(0, 10, 201),
q=np.array([0.0001, 0, 0.0]),
optical_limit=True,
ecut=150.,
nc=np.array([4, 6]),
nv=np.array([2, 4]),
eshift=eshift,
nbands=8,
