mixer=Mixer(0.1,3),
kpts=(4,2,2),
xc='LDA',
nbands=4,
convergence={'bands':'all'})
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,
pos[2][2] = pos[0][2] - 3.172/2
layer.set_positions(pos)
layer.set_calculator(calc)
layer.get_potential_energy()
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]:
mixer=Mixer(0.1,3),
kpts=(4,2,2),
xc='LDA',
nbands=4,
convergence={'bands':'all'})
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,
layer.set_positions(pos)
layer.set_calculator(calc)
layer.get_potential_energy()
response = calc.hamiltonian.xc.xcs['RESPONSE']
response.calculate_delta_xc()
E_ks, dis = response.calculate_delta_xc_perturbation()
calc.write('MoS2.gpw', mode='all')
else:
dis = 0.5345
bse = BSE('MoS2.gpw',
ecut=10,
valence_bands=[8],
conduction_bands=[9],
eshift=dis,
nbands=15,
write_h=False,
write_v=False,
wfile=None,
mode='BSE',
truncation='2D')
w_w, alpha_w = bse.get_polarizability(filename='bse.csv',
pbc=[True, True, False],
eta=0.02,
w_w=np.linspace(0., 5., 5001))
w_ = 0.833
I_ = 26.51
w, I = findpeak(w_w[:1000], alpha_w.imag[:1000])
equal(w, w_, 0.01)
equal(I, I_, 0.1)
Atom('Na', (0, 0, d)),
], pbc=True)
cluster.set_cell((15.,15.,18.), scale_atoms=False)
cluster.center()
calc = GPAW(h=0.3, nbands=8, setups={'Na': '1'})
cluster.set_calculator(calc)
cluster.get_potential_energy()
calc.write('Na2.gpw','all')
if bse:
bse = BSE('Na2.gpw',
w=np.linspace(0,15,151),
nv=[0,8],
nc=[0,8],
mode='RPA',
coupling=True,
q=np.array([0,0,0.0001]),
optical_limit=True,
ecut=50.,
nbands=8)
bse.initialize()
H_SS = bse.calculate()
bse.diagonalize(H_SS)
w = np.real(bse.w_S) * Hartree
print np.shape(w)
energies = np.sort(w)[len(w)/2:]
print 'BSE:', energies
if casida:
from gpaw.lrtddft import LrTDDFT
kpts2 = bzk_kc + shift_c # Gamma centered
for kpts in (kpts2,):
calc = GPAW(h=0.20, kpts=kpts)
atoms.set_calculator(calc)
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]),
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 = bulk('C', 'diamond', a=a)
calc = GPAW(h=0.2,
kpts=(2,2,2),
occupations=FermiDirac(0.001),
nbands=8,
convergence={'band':'all'})
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('C_kpt8.gpw','all')
if bse:
bse = BSE('C_kpt8.gpw',w=np.linspace(0,20,201),
q=np.array([0,0,0.5]),optical_limit=True,ecut=50.,
nbands=8)
bse.get_dielectric_function('C_bse.dat')
if df:
from gpaw.response.df import DF
df = DF('C_kpt8.gpw',w=np.linspace(0,20,201),q=np.array([0,0,0.5]),
optical_limit=True,ecut=50., hilbert_trans=False)
df.get_absorption_spectrum(filename='C.dat')
if check_spectrum:
d = np.loadtxt('C_bse.dat')[:,2]
Nw1 = 97
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()
'size': (2, 2, 2),
'gamma': True
},
occupations=FermiDirac(0.001),
nbands=12,
convergence={'bands': -4})
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)
cluster = Atoms([Atom('Na', (0, 0, 0)),
Atom('Na', (0, 0, d)),
], pbc=True)
cluster.set_cell((15.,15.,18.), scale_atoms=False)
cluster.center()
calc=GPAW(h=0.3,nbands=8)
cluster.set_calculator(calc)
cluster.get_potential_energy()
calc.write('Na2.gpw','all')
if bse:
bse = BSE('Na2.gpw',w=np.linspace(0,15,151),
q=np.array([0,0,0.0001]),optical_limit=True,ecut=50.,
nbands=8)
bse.initialize()
bse.calculate()
w = np.real(bse.w_S) * Hartree
energies = np.sort(w[:,np.nonzero(w>0)[0]])
print energies
if casida:
from gpaw.lrtddft import LrTDDFT
from gpaw.lrtddft import photoabsorption_spectrum
calc = GPAW('Na2.gpw',txt=None)
calc = GPAW(h=0.2,
kpts=kpts,
occupations=FermiDirac(0.001),
nbands=12,
convergence={'bands': -4})
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('Si.gpw', 'all')
if 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=50.,
nc=np.array([4, 6]),
nv=np.array([2, 4]),
eshift=eshift,
nbands=8)
bse.get_dielectric_function('Si_bse.dat')
if rank == 0 and os.path.isfile('phi_qaGp'):
os.remove('phi_qaGp')
if check:
d = np.loadtxt('Si_bse.dat')
Nw1 = 64
Nw2 = 77
if d[Nw1, 2] > d[Nw1-1, 2] and d[Nw1, 2] > d[Nw1+1, 2] \
atoms.center()
calc = GPAW(h=0.2,
kpts=(4, 2, 2),
xc='LDA',
nbands=4,
convergence={'band': 'all'})
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),
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)
df1, df2 = df.get_dielectric_function()
df.get_EELS_spectrum(df1, df2, filename='Al_df.dat')
df.write('Al.pckl')
mixer=Mixer(0.1, 3),
kpts=(2, 2, 2),
occupations=FermiDirac(0.001),
nbands=8,
convergence={'bands': 'all'})
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('C_kpt8.gpw', 'all')
if bse:
bse = BSE('C_kpt8.gpw',
w=np.linspace(0, 20, 201),
mode='RPA',
nc=[0, 8],
nv=[0, 8],
coupling=True,
q=np.array([0.0001, 0, 0.]),
optical_limit=True,
ecut=50.,
nbands=8)
bse.get_dielectric_function('C_bse.dat')
if df:
from gpaw.response.df0 import DF
df = DF('C_kpt8.gpw',
w=np.linspace(0, 20, 201),
q=np.array([0.0001, 0, 0.]),
optical_limit=True,
ecut=50.,
hilbert_trans=False)
df.get_absorption_spectrum(filename='C.dat')
ecut=ecut,
frequencies=np.linspace(0, 5, 1001),
nbands=50,
intraband=False,
hilbert=False,
eta=eta,
eshift=eshift,
txt='rpa_MoS2.txt')
df.get_polarizability(filename='pol_rpa_MoS2.csv', pbc=[True, True, False])
bse = BSE('gs_MoS2.gpw',
spinors=True,
ecut=ecut,
valence_bands=[8],
conduction_bands=[9],
nbands=50,
eshift=eshift,
mode='BSE',
txt='bse_MoS2.txt')
bse.get_polarizability(filename='pol_bse_MoS2.csv',
eta=eta,
pbc=[True, True, False],
write_eig='bse_MoS2_eig.dat',
w_w=np.linspace(0, 5, 5001))
bse = BSE('gs_MoS2.gpw',
spinors=True,
ecut=ecut,
valence_bands=[8],
convergence={'bands': 'all'})
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('Al.gpw', 'all')
q_c = np.array([0.25, 0.0, 0.0])
w_w = np.linspace(0, 24, 241)
eta = 0.2
ecut = 50
if bse:
bse = BSE('Al.gpw',
valence_bands=range(4),
conduction_bands=range(4),
mode='RPA',
nbands=4,
ecut=ecut,
write_h=False,
write_v=False,
)
bse_w = bse.get_eels_spectrum(filename=None,
q_c=q_c,
w_w=w_w,
eta=eta)[1]
if df:
df = DielectricFunction(calc='Al.gpw',
frequencies=w_w,
eta=eta,
ecut=ecut,
hilbert=False)