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,
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,
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 initialize(self):
self.printtxt('')
self.printtxt('-----------------------------------------------')
self.printtxt('Belth Selpeter Equation calculation started at:')
self.printtxt(ctime())
BASECHI.initialize(self)
calc = self.calc
self.kd = kd = calc.wfs.kd
# frequency points init
self.dw = self.w_w[1] - self.w_w[0]
assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) <
1e-10).all() # make sure its linear w grid
assert self.w_w.max() == self.w_w[-1]
self.dw /= Hartree
self.w_w /= Hartree
self.wmax = self.w_w[-1]
self.Nw = int(self.wmax / self.dw) + 1
# find the pair index and initialized pair energy (e_i - e_j) and occupation(f_i-f_j)
self.e_S = {}
focc_s = {}
self.Sindex_S3 = {}
iS = 0
kq_k = self.kq_k
for k1 in range(self.nkpt):
ibzkpt1 = kd.kibz_k[k1]
ibzkpt2 = kd.kibz_k[kq_k[k1]]
for n1 in range(self.nbands):
for m1 in range(self.nbands):
focc = self.f_kn[ibzkpt1, n1] - self.f_kn[ibzkpt2, m1]
if np.abs(focc) > self.ftol:
self.e_S[iS] = self.e_kn[ibzkpt2,
m1] - self.e_kn[ibzkpt1, n1]
focc_s[iS] = focc
self.Sindex_S3[iS] = (k1, n1, m1)
iS += 1
self.nS = iS
self.focc_S = np.zeros(self.nS)
for iS in range(self.nS):
self.focc_S[iS] = focc_s[iS]
# parallel init
self.Scomm = world
# kcomm and wScomm is only to be used when wavefunctions r parallelly distributed.
self.kcomm = world
self.wScomm = serial_comm
self.nS, self.nS_local, self.nS_start, self.nS_end = parallel_partition(
self.nS, self.Scomm.rank, self.Scomm.size, reshape=False)
self.print_bse()
self.get_phi_aGp()
# Coulomb kernel init
self.kc_G = np.zeros(self.npw)
for iG in range(self.npw):
index = self.Gindex_G[iG]
qG = np.dot(self.q_c + self.Gvec_Gc[iG], self.bcell_cv)
self.kc_G[iG] = 1. / np.inner(qG, qG)
if self.optical_limit:
self.kc_G[0] = 0.
self.printtxt('')
return
def initialize(self):
self.printtxt('----------------------------------------')
self.printtxt('Bethe-Salpeter Equation calculation')
self.printtxt('----------------------------------------')
self.printtxt('Started at: %s' % ctime())
self.printtxt('')
BASECHI.initialize(self)
assert self.nspins == 1
calc = self.calc
self.kd = kd = calc.wfs.kd
# frequency points init
self.dw = self.w_w[1] - self.w_w[0]
assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) <
1e-10).all() # make sure its linear w grid
assert self.w_w.max() == self.w_w[-1]
self.dw /= Hartree
self.w_w /= Hartree
self.wmax = self.w_w[-1]
self.Nw = int(self.wmax / self.dw) + 1
# band init
if self.nc is None:
nv = self.nvalence / 2 - 1
self.nv = np.array([nv, nv + 1]) # conduction band start / end
self.nc = np.array([nv + 1, nv + 2]) # valence band start / end
self.printtxt('')
self.printtxt('Number of electrons : %d' % (self.nvalence))
self.printtxt('Valence band included : (band %d to band %d)' %
(self.nv[0], self.nv[1] - 1))
self.printtxt('Conduction band included : (band %d to band %d)' %
(self.nc[0], self.nc[1] - 1))
if self.eshift is not None:
self.printtxt('Scissors operator : %2.3f eV' % self.eshift)
self.printtxt('')
# find the pair index and initialized pair energy (e_i - e_j) and occupation(f_i-f_j)
self.e_S = {}
focc_s = {}
self.Sindex_S3 = {}
iS = 0
kq_k = self.kq_k
for k1 in range(self.kd.nbzkpts):
ibzkpt1 = kd.bz2ibz_k[k1]
ibzkpt2 = kd.bz2ibz_k[kq_k[k1]]
for n1 in range(self.nv[0], self.nv[1]):
for m1 in range(self.nc[0], self.nc[1]):
focc = self.f_skn[0][ibzkpt1, n1] - self.f_skn[0][ibzkpt2,
m1]
if self.coupling: # Dont use Tamm-Dancoff Approx.
check_ftol = np.abs(focc) > self.ftol
else:
check_ftol = focc > self.ftol
if check_ftol:
if self.gw_skn is None:
self.e_S[iS] = self.e_skn[0][
ibzkpt2, m1] - self.e_skn[0][ibzkpt1, n1]
else:
self.e_S[iS] = self.gw_skn[0][
ibzkpt2, m1] - self.gw_skn[0][ibzkpt1, n1]
focc_s[iS] = focc
self.Sindex_S3[iS] = (k1, n1, m1)
iS += 1
self.nS = iS
self.focc_S = np.zeros(self.nS)
for iS in range(self.nS):
self.focc_S[iS] = focc_s[iS]
# q points init
self.bzq_qc = kd.get_bz_q_points()
if not self.qsymm:
self.ibzq_qc = self.bzq_qc
else:
(self.ibzq_qc, self.ibzq_q, self.iop_q, self.timerev_q,
self.diff_qc) = kd.get_ibz_q_points(self.bzq_qc,
calc.wfs.kd.symmetry.op_scc)
if np.abs(self.bzq_qc - kd.bzk_kc).sum() < 1e-8:
assert np.abs(self.ibzq_qc - kd.ibzk_kc).sum() < 1e-8
self.nibzq = len(self.ibzq_qc)
# Parallel initialization
# kcomm and wScomm is only to be used when wavefunctions are distributed in parallel.
self.comm = self.Scomm = world
self.kcomm = world
self.wScomm = serial_comm
self.nS, self.nS_local, self.nS_start, self.nS_end = parallel_partition(
self.nS, world.rank, world.size, reshape=False)
self.print_bse()
if calc.input_parameters['mode'] == 'lcao':
calc.initialize_positions()
# Coulomb interaction at q=0 for Hartree coupling
### 2D z direction only !!!!!!!!!!!!!!!!!!!!!!
if self.integrate_coulomb is None:
self.integrate_coulomb = []
if self.vcut is None:
pass
elif self.vcut == '2D':
for iG in range(len(self.Gvec_Gc)):
if self.Gvec_Gc[iG, 0] == 0 and self.Gvec_Gc[iG, 1] == 0:
self.integrate_coulomb.append(iG)
else:
raise NotImplementedError
elif type(self.integrate_coulomb) is int:
self.integrate_coulomb = range(self.integrate_coulomb)
elif self.integrate_coulomb == 'all':
self.integrate_coulomb = range(len(self.Gvec_Gc))
elif type(self.integrate_coulomb) is list:
pass
else:
raise 'Invalid option for integrate_coulomb'
self.printtxt('')
self.printtxt('Calculating bare Coulomb kernel')
if not len(self.integrate_coulomb) == 0:
self.printtxt(
'Integrating Coulomb kernel at %s reciprocal lattice vector(s)'
% len(self.integrate_coulomb))
# Coulomb interaction at problematic G's for exchange coupling
if len(self.integrate_coulomb) != 0:
self.vint_Gq = []
for iG in self.integrate_coulomb:
v_q, v0_q = calculate_Kc_q(self.acell_cv,
self.bcell_cv,
self.pbc,
self.kd.N_c,
vcut=self.vcut,
Gvec_c=self.Gvec_Gc[iG],
q_qc=self.ibzq_qc.copy())
self.vint_Gq.append(v_q)
if self.print_coulomb:
self.printtxt('')
self.printtxt(
'Average kernel relative to bare kernel - \int v(q)dq / v(q0): '
)
self.printtxt(' G: % s' % self.Gvec_Gc[iG])
for iq in range(len(v_q)):
q_s = ' q = [%1.2f, %1.2f, %1.2f]: ' % (
self.ibzq_qc[iq, 0], self.ibzq_qc[iq, 1],
self.ibzq_qc[iq, 2])
v_rel = v_q[iq] / v0_q[iq]
self.printtxt(q_s + '%1.3f' % v_rel)
self.printtxt('')
self.V_qGG = self.full_bare_interaction()
def initialize(self):
self.ini = True
BASECHI.initialize(self)
self.txtname = self.gwtxtname
self.output_init()
self.printtxt('GPAW version %s' % (version))
self.printtxt('-----------------------------------------------')
self.printtxt('GW calculation started at:')
self.printtxt(ctime())
self.printtxt('-----------------------------------------------')
self.starttime = time()
calc = self.calc
kd = self.kd
# band init
if self.gwnbands is None:
if self.npw > calc.wfs.bd.nbands:
self.nbands = calc.wfs.bd.nbands
else:
self.nbands = self.npw
# eigenvalue init
if self.user_skn is not None:
self.printtxt('Use eigenvalues from user.')
assert np.shape(
self.user_skn
)[0] == self.nspins, 'Eigenvalues not compatible with .gpw file!'
assert np.shape(
self.user_skn
)[1] == self.kd.nibzkpts, 'Eigenvalues not compatible with .gpw file!'
assert np.shape(
self.user_skn)[2] >= self.nbands, 'Too few eigenvalues!'
self.e_skn = self.user_skn
else:
self.printtxt('Use eigenvalues from the calculator.')
# q point init
self.bzq_kc = kd.get_bz_q_points()
self.ibzq_qc = self.bzq_kc # q point symmetry is not used at the moment.
self.nqpt = np.shape(self.bzq_kc)[0]
# frequency points init
self.static = False
if self.ppa: # Plasmon Pole Approximation
if self.E0 is None:
self.E0 = Hartree
self.E0 /= Hartree
self.w_w = np.array([0., 1j * self.E0])
self.hilbert_trans = False
self.wpar = 1
elif self.w_w is None: # static COHSEX
self.w_w = np.array([0.])
self.static = True
self.hilbert_trans = False
self.wpar = 1
self.eta = 0.0001 / Hartree
else:
# create nonlinear frequency grid
# grid is linear from 0 to wcut with spacing dw
# spacing is linearily increasing between wcut and wmax
# Hilbert transforms are still carried out on linear grid
wcut = self.w_w[0]
wmax = self.w_w[1]
dw = self.w_w[2]
w_w = np.linspace(0., wcut, wcut / dw + 1)
i = 1
wi = wcut
while wi < wmax:
wi += i * dw
w_w = np.append(w_w, wi)
i += 1
while len(w_w) % self.wpar != 0:
wi += i * dw
w_w = np.append(w_w, wi)
i += 1
dw_w = np.zeros(len(w_w))
dw_w[0] = dw
dw_w[1:] = w_w[1:] - w_w[:-1]
self.w_w = w_w / Hartree
self.dw_w = dw_w / Hartree
self.eta_w = dw_w * 4 / Hartree
self.wcut = wcut
self.wmax = self.w_w[-1]
self.wmin = self.w_w[0]
self.dw = self.w_w[1] - self.w_w[0]
self.Nw = len(self.w_w)
# self.wpar = int(self.Nw * self.npw**2 * 16. / 1024**2) // 1500 + 1 # estimate memory and parallelize over frequencies
for s in range(self.nspins):
emaxdiff = self.e_skn[s][:, self.nbands -
1].max() - self.e_skn[s][:, 0].min()
assert (self.wmax > emaxdiff
), 'Maximum frequency must be larger than %f' % (
emaxdiff * Hartree)
# GW kpoints init
if self.kpoints is None:
self.gwnkpt = self.kd.nibzkpts
self.gwkpt_k = kd.ibz2bz_k
else:
self.gwnkpt = np.shape(self.kpoints)[0]
self.gwkpt_k = self.kpoints
# GW bands init
if self.bands is None:
self.gwnband = self.nbands
self.bands = self.gwbands_n = np.arange(self.nbands)
else:
self.gwnband = np.shape(self.bands)[0]
self.gwbands_n = self.bands
self.alpha = 1j / (2 * pi * self.vol * self.kd.nbzkpts)
# parallel init
assert len(self.w_w) % self.wpar == 0
self.wcommsize = self.wpar
self.qcommsize = size // self.wpar
assert self.qcommsize * self.wcommsize == size, 'wpar must be integer divisor of number of requested cores'
if self.nqpt != 1: # parallelize over q-points
self.wcomm, self.qcomm, self.worldcomm = set_communicator(
world, rank, size, self.wpar)
self.ncomm = serial_comm
self.dfcomm = self.wcomm
self.kcommsize = 1
else: # parallelize over bands
self.wcomm, self.ncomm, self.worldcomm = set_communicator(
world, rank, size, self.wpar)
self.qcomm = serial_comm
if self.wpar > 1:
self.dfcomm = self.wcomm
self.kcommsize = 1
else:
self.dfcomm = self.ncomm
self.kcommsize = self.ncomm.size
nq, self.nq_local, self.q_start, self.q_end = parallel_partition(
self.nqpt, self.qcomm.rank, self.qcomm.size, reshape=False)
nb, self.nbands_local, self.m_start, self.m_end = parallel_partition(
self.nbands, self.ncomm.rank, self.ncomm.size, reshape=False)
def initialize(self):
self.printtxt('----------------------------------------')
self.printtxt('Bethe-Salpeter Equation calculation')
self.printtxt('----------------------------------------')
self.printtxt('Started at: %s' % ctime())
self.printtxt('')
BASECHI.initialize(self)
assert self.nspins == 1
calc = self.calc
self.kd = kd = calc.wfs.kd
# frequency points init
self.dw = self.w_w[1] - self.w_w[0]
assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) < 1e-10).all() # make sure its linear w grid
assert self.w_w.max() == self.w_w[-1]
self.dw /= Hartree
self.w_w /= Hartree
self.wmax = self.w_w[-1]
self.Nw = int(self.wmax / self.dw) + 1
# band init
if self.nc is None:
nv = self.nvalence / 2 - 1
self.nv = np.array([nv, nv+1]) # conduction band start / end
self.nc = np.array([nv+1, nv+2]) # valence band start / end
self.printtxt('')
self.printtxt('Number of electrons : %d' % (self.nvalence))
self.printtxt('Valence band included : (band %d to band %d)' %(self.nv[0], self.nv[1]-1))
self.printtxt('Conduction band included : (band %d to band %d)' %(self.nc[0], self.nc[1]-1))
if self.eshift is not None:
self.printtxt('Scissors operator : %2.3f eV' % self.eshift)
self.printtxt('')
# find the pair index and initialized pair energy (e_i - e_j) and occupation(f_i-f_j)
self.e_S = {}
focc_s = {}
self.Sindex_S3 = {}
iS = 0
kq_k = self.kq_k
for k1 in range(self.kd.nbzkpts):
ibzkpt1 = kd.bz2ibz_k[k1]
ibzkpt2 = kd.bz2ibz_k[kq_k[k1]]
for n1 in range(self.nv[0], self.nv[1]):
for m1 in range(self.nc[0], self.nc[1]):
focc = self.f_skn[0][ibzkpt1,n1] - self.f_skn[0][ibzkpt2,m1]
if self.coupling: # Dont use Tamm-Dancoff Approx.
check_ftol = np.abs(focc) > self.ftol
else:
check_ftol = focc > self.ftol
if check_ftol:
if self.gw_skn is None:
self.e_S[iS] = self.e_skn[0][ibzkpt2,m1] - self.e_skn[0][ibzkpt1,n1]
else:
self.e_S[iS] = self.gw_skn[0][ibzkpt2,m1] - self.gw_skn[0][ibzkpt1,n1]
focc_s[iS] = focc
self.Sindex_S3[iS] = (k1, n1, m1)
iS += 1
self.nS = iS
self.focc_S = np.zeros(self.nS)
for iS in range(self.nS):
self.focc_S[iS] = focc_s[iS]
# q points init
self.bzq_qc = kd.get_bz_q_points()
if not self.qsymm:
self.ibzq_qc = self.bzq_qc
else:
(self.ibzq_qc, self.ibzq_q, self.iop_q,
self.timerev_q, self.diff_qc) = kd.get_ibz_q_points(self.bzq_qc,
calc.wfs.symmetry.op_scc)
if np.abs(self.bzq_qc - kd.bzk_kc).sum() < 1e-8:
assert np.abs(self.ibzq_qc - kd.ibzk_kc).sum() < 1e-8
self.nibzq = len(self.ibzq_qc)
# Parallel initialization
# kcomm and wScomm is only to be used when wavefunctions are distributed in parallel.
self.comm = self.Scomm = world
self.kcomm = world
self.wScomm = serial_comm
self.nS, self.nS_local, self.nS_start, self.nS_end = parallel_partition(
self.nS, world.rank, world.size, reshape=False)
self.print_bse()
if calc.input_parameters['mode'] == 'lcao':
calc.initialize_positions()
# Coulomb interaction at q=0 for Hartree coupling
### 2D z direction only !!!!!!!!!!!!!!!!!!!!!!
if self.integrate_coulomb is None:
self.integrate_coulomb = []
if self.vcut is None:
pass
elif self.vcut == '2D':
for iG in range(len(self.Gvec_Gc)):
if self.Gvec_Gc[iG, 0] == 0 and self.Gvec_Gc[iG, 1] == 0:
self.integrate_coulomb.append(iG)
else:
raise NotImplementedError
elif type(self.integrate_coulomb) is int:
self.integrate_coulomb = range(self.integrate_coulomb)
elif self.integrate_coulomb == 'all':
self.integrate_coulomb = range(len(self.Gvec_Gc))
elif type(self.integrate_coulomb) is list:
pass
else:
raise 'Invalid option for integrate_coulomb'
self.printtxt('')
self.printtxt('Calculating bare Coulomb kernel')
if not len(self.integrate_coulomb) == 0:
self.printtxt('Integrating Coulomb kernel at %s reciprocal lattice vector(s)' % len(self.integrate_coulomb))
# Coulomb interaction at problematic G's for exchange coupling
if len(self.integrate_coulomb) != 0:
self.vint_Gq = []
for iG in self.integrate_coulomb:
v_q, v0_q = calculate_Kc_q(self.acell_cv,
self.bcell_cv,
self.pbc,
self.kd.N_c,
vcut=self.vcut,
Gvec_c=self.Gvec_Gc[iG],
q_qc=self.ibzq_qc.copy())
self.vint_Gq.append(v_q)
if self.print_coulomb:
self.printtxt('')
self.printtxt('Average kernel relative to bare kernel - \int v(q)dq / v(q0): ')
self.printtxt(' G: % s' % self.Gvec_Gc[iG])
for iq in range(len(v_q)):
q_s = ' q = [%1.2f, %1.2f, %1.2f]: ' % (self.ibzq_qc[iq,0],
self.ibzq_qc[iq,1],
self.ibzq_qc[iq,2])
v_rel = v_q[iq] / v0_q[iq]
self.printtxt(q_s + '%1.3f' % v_rel)
self.printtxt('')
self.V_qGG = self.full_bare_interaction()
return
def initialize(self, simple_version=False):
self.printtxt("")
self.printtxt("-----------------------------------------")
self.printtxt("Response function calculation started at:")
self.starttime = time()
self.printtxt(ctime())
BASECHI.initialize(self)
# Frequency init
self.dw = None
if len(self.w_w) == 1:
self.hilbert_trans = False
if self.hilbert_trans:
self.dw = self.w_w[1] - self.w_w[0]
# assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) < 1e-10).all() # make sure its linear w grid
assert self.w_w.max() == self.w_w[-1]
self.dw /= Hartree
self.w_w /= Hartree
self.wmax = self.w_w[-1]
self.wcut = self.wmax + 5.0 / Hartree
# self.Nw = int(self.wmax / self.dw) + 1
self.Nw = len(self.w_w)
self.NwS = int(self.wcut / self.dw) + 1
else:
self.Nw = len(self.w_w)
self.NwS = 0
if len(self.w_w) > 2:
self.dw = self.w_w[1] - self.w_w[0]
assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) < 1e-10).all()
self.dw /= Hartree
self.nvalbands = self.nbands
tmpn = np.zeros(self.nspins, dtype=int)
for spin in range(self.nspins):
for n in range(self.nbands):
if (self.f_skn[spin][:, n] - self.ftol < 0).all():
tmpn[spin] = n
break
if tmpn.max() > 0:
self.nvalbands = tmpn.max()
# Parallelization initialize
self.parallel_init()
# Printing calculation information
self.print_chi()
if extra_parameters.get("df_dry_run"):
raise SystemExit
calc = self.calc
# For LCAO wfs
if calc.input_parameters["mode"] == "lcao":
calc.initialize_positions()
self.printtxt(" Max mem sofar : %f M / cpu" % (maxrss() / 1024 ** 2))
if simple_version is True:
return
# PAW part init
# calculate <phi_i | e**(-i(q+G).r) | phi_j>
# G != 0 part
self.phi_aGp, self.phiG0_avp = self.get_phi_aGp(alldir=True)
self.printtxt("Finished phi_aGp !")
mem = np.array([self.phi_aGp[i].size * 16 / 1024.0 ** 2 for i in range(len(self.phi_aGp))])
self.printtxt(" Phi_aGp : %f M / cpu" % (mem.sum()))
# Calculate ALDA kernel (not used in chi0)
R_av = calc.atoms.positions / Bohr
if self.xc == "RPA": # type(self.w_w[0]) is float:
self.Kc_GG = None
self.printtxt("RPA calculation.")
elif self.xc == "ALDA" or self.xc == "ALDA_X":
# self.Kc_GG = calculate_Kc(self.q_c,
# self.Gvec_Gc,
# self.acell_cv,
# self.bcell_cv,
# self.calc.atoms.pbc,
# self.vcut)
# Initialize a CoulombKernel instance
kernel = CoulombKernel(vcut=self.vcut, pbc=self.calc.atoms.pbc, cell=self.acell_cv)
self.Kc_GG = kernel.calculate_Kc(self.q_c, self.Gvec_Gc, self.bcell_cv)
self.Kxc_sGG = calculate_Kxc(
self.gd, # global grid
self.gd.zero_pad(calc.density.nt_sG),
self.npw,
self.Gvec_Gc,
self.gd.N_c,
self.vol,
self.bcell_cv,
R_av,
calc.wfs.setups,
calc.density.D_asp,
functional=self.xc,
density_cut=self.density_cut,
)
self.printtxt("Finished %s kernel ! " % self.xc)
return
def initialize(self):
self.printtxt('')
self.printtxt('-----------------------------------------')
self.printtxt('Response function calculation started at:')
self.starttime = time()
self.printtxt(ctime())
BASECHI.initialize(self)
# Frequency init
self.dw = None
if len(self.w_w) == 1:
self.HilberTrans = False
if self.hilbert_trans:
self.dw = self.w_w[1] - self.w_w[0]
assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) < 1e-10).all() # make sure its linear w grid
assert self.w_w.max() == self.w_w[-1]
self.dw /= Hartree
self.w_w /= Hartree
self.wmax = self.w_w[-1]
self.wcut = self.wmax + 5. / Hartree
self.Nw = int(self.wmax / self.dw) + 1
self.NwS = int(self.wcut / self.dw) + 1
else:
self.Nw = len(self.w_w)
self.NwS = 0
if len(self.w_w) > 1:
self.dw = self.w_w[1] - self.w_w[0]
assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) < 1e-10).all()
self.dw /= Hartree
if self.hilbert_trans:
# for band parallelization.
for n in range(self.nbands):
if (self.f_kn[:, n] - self.ftol < 0).all():
self.nvalbands = n
break
else:
# if not hilbert transform, all the bands should be used.
self.nvalbands = self.nbands
# Parallelization initialize
self.parallel_init()
# Printing calculation information
self.print_chi()
if extra_parameters.get('df_dry_run'):
raise SystemExit
calc = self.calc
# For LCAO wfs
if calc.input_parameters['mode'] == 'lcao':
calc.initialize_positions()
self.printtxt(' GS calculator : %f M / cpu' %(maxrss() / 1024**2))
# PAW part init
# calculate <phi_i | e**(-i(q+G).r) | phi_j>
# G != 0 part
self.get_phi_aGp()
# Calculate ALDA kernel for EELS spectrum
# Use RPA kernel for Optical spectrum and rpa correlation energy
if not self.optical_limit and np.dtype(self.w_w[0]) == float:
R_av = calc.atoms.positions / Bohr
self.Kxc_GG = calculate_Kxc(self.gd, # global grid
calc.density.nt_sG,
self.npw, self.Gvec_Gc,
self.nG, self.vol,
self.bcell_cv, R_av,
calc.wfs.setups,
calc.density.D_asp)
self.printtxt('Finished ALDA kernel ! ')
else:
self.Kxc_GG = np.zeros((self.npw, self.npw))
self.printtxt('Use RPA for optical spectrum ! ')
self.printtxt('')
return
def initialize(self):
self.ini = True
BASECHI.initialize(self)
self.txtname = self.gwtxtname
self.output_init()
self.printtxt('GPAW version %s' %(version))
self.printtxt('-----------------------------------------------')
self.printtxt('GW calculation started at:')
self.printtxt(ctime())
self.printtxt('-----------------------------------------------')
self.starttime = time()
calc = self.calc
kd = self.kd
# band init
if self.gwnbands is None:
if self.npw > calc.wfs.bd.nbands:
self.nbands = calc.wfs.bd.nbands
else:
self.nbands = self.npw
# eigenvalue init
if self.user_skn is not None:
self.printtxt('Use eigenvalues from user.')
assert np.shape(self.user_skn)[0] == self.nspins, 'Eigenvalues not compatible with .gpw file!'
assert np.shape(self.user_skn)[1] == self.kd.nibzkpts, 'Eigenvalues not compatible with .gpw file!'
assert np.shape(self.user_skn)[2] >= self.nbands, 'Too few eigenvalues!'
self.e_skn = self.user_skn
else:
self.printtxt('Use eigenvalues from the calculator.')
# q point init
self.bzq_kc = kd.get_bz_q_points()
self.ibzq_qc = self.bzq_kc # q point symmetry is not used at the moment.
self.nqpt = np.shape(self.bzq_kc)[0]
# frequency points init
self.static=False
if self.ppa: # Plasmon Pole Approximation
if self.E0 is None:
self.E0 = Hartree
self.E0 /= Hartree
self.w_w = np.array([0., 1j*self.E0])
self.hilbert_trans=False
self.wpar=1
elif self.w_w is None: # static COHSEX
self.w_w = np.array([0.])
self.static=True
self.hilbert_trans=False
self.wpar=1
self.eta = 0.0001 / Hartree
else:
# create nonlinear frequency grid
# grid is linear from 0 to wcut with spacing dw
# spacing is linearily increasing between wcut and wmax
# Hilbert transforms are still carried out on linear grid
wcut = self.w_w[0]
wmax = self.w_w[1]
dw = self.w_w[2]
w_w = np.linspace(0., wcut, wcut/dw+1)
i=1
wi=wcut
while wi < wmax:
wi += i*dw
w_w = np.append(w_w, wi)
i+=1
while len(w_w) % self.wpar != 0:
wi += i*dw
w_w = np.append(w_w, wi)
i+=1
dw_w = np.zeros(len(w_w))
dw_w[0] = dw
dw_w[1:] = w_w[1:] - w_w[:-1]
self.w_w = w_w / Hartree
self.dw_w = dw_w / Hartree
self.eta_w = dw_w * 4 / Hartree
self.wcut = wcut
self.wmax = self.w_w[-1]
self.wmin = self.w_w[0]
self.dw = self.w_w[1] - self.w_w[0]
self.Nw = len(self.w_w)
# self.wpar = int(self.Nw * self.npw**2 * 16. / 1024**2) // 1500 + 1 # estimate memory and parallelize over frequencies
for s in range(self.nspins):
emaxdiff = self.e_skn[s][:,self.nbands-1].max() - self.e_skn[s][:,0].min()
assert (self.wmax > emaxdiff), 'Maximum frequency must be larger than %f' %(emaxdiff*Hartree)
# GW kpoints init
if self.kpoints is None:
self.gwnkpt = self.kd.nibzkpts
self.gwkpt_k = kd.ibz2bz_k
else:
self.gwnkpt = np.shape(self.kpoints)[0]
self.gwkpt_k = self.kpoints
# GW bands init
if self.bands is None:
self.gwnband = self.nbands
self.bands = self.gwbands_n = np.arange(self.nbands)
else:
self.gwnband = np.shape(self.bands)[0]
self.gwbands_n = self.bands
self.alpha = 1j/(2*pi * self.vol * self.kd.nbzkpts)
# parallel init
assert len(self.w_w) % self.wpar == 0
self.wcommsize = self.wpar
self.qcommsize = size // self.wpar
assert self.qcommsize * self.wcommsize == size, 'wpar must be integer divisor of number of requested cores'
if self.nqpt != 1: # parallelize over q-points
self.wcomm, self.qcomm, self.worldcomm = set_communicator(world, rank, size, self.wpar)
self.ncomm = serial_comm
self.dfcomm = self.wcomm
self.kcommsize = 1
else: # parallelize over bands
self.wcomm, self.ncomm, self.worldcomm = set_communicator(world, rank, size, self.wpar)
self.qcomm = serial_comm
if self.wpar > 1:
self.dfcomm = self.wcomm
self.kcommsize = 1
else:
self.dfcomm = self.ncomm
self.kcommsize = self.ncomm.size
nq, self.nq_local, self.q_start, self.q_end = parallel_partition(
self.nqpt, self.qcomm.rank, self.qcomm.size, reshape=False)
nb, self.nbands_local, self.m_start, self.m_end = parallel_partition(
self.nbands, self.ncomm.rank, self.ncomm.size, reshape=False)
def initialize(self):
self.printtxt('')
self.printtxt('-----------------------------------------')
self.printtxt('Response function calculation started at:')
self.starttime = time()
self.printtxt(ctime())
BASECHI.initialize(self)
# Frequency init
self.dw = None
if len(self.w_w) == 1:
self.HilberTrans = False
if self.hilbert_trans:
self.dw = self.w_w[1] - self.w_w[0]
assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) <
1e-10).all() # make sure its linear w grid
assert self.w_w.max() == self.w_w[-1]
self.dw /= Hartree
self.w_w /= Hartree
self.wmax = self.w_w[-1]
self.wcut = self.wmax + 5. / Hartree
self.Nw = int(self.wmax / self.dw) + 1
self.NwS = int(self.wcut / self.dw) + 1
else:
self.Nw = len(self.w_w)
self.NwS = 0
if len(self.w_w) > 1:
self.dw = self.w_w[1] - self.w_w[0]
assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) < 1e-10).all()
self.dw /= Hartree
if self.hilbert_trans:
# for band parallelization.
for n in range(self.nbands):
if (self.f_kn[:, n] - self.ftol < 0).all():
self.nvalbands = n
break
else:
# if not hilbert transform, all the bands should be used.
self.nvalbands = self.nbands
# Parallelization initialize
self.parallel_init()
# Printing calculation information
self.print_chi()
if extra_parameters.get('df_dry_run'):
raise SystemExit
calc = self.calc
# For LCAO wfs
if calc.input_parameters['mode'] == 'lcao':
calc.initialize_positions()
self.printtxt(' GS calculator : %f M / cpu' %
(maxrss() / 1024**2))
# PAW part init
# calculate <phi_i | e**(-i(q+G).r) | phi_j>
# G != 0 part
self.get_phi_aGp()
# Calculate ALDA kernel for EELS spectrum
# Use RPA kernel for Optical spectrum and rpa correlation energy
if not self.optical_limit and np.dtype(self.w_w[0]) == float:
R_av = calc.atoms.positions / Bohr
self.Kxc_GG = calculate_Kxc(
self.gd, # global grid
calc.density.nt_sG,
self.npw,
self.Gvec_Gc,
self.nG,
self.vol,
self.bcell_cv,
R_av,
calc.wfs.setups,
calc.density.D_asp)
self.printtxt('Finished ALDA kernel ! ')
else:
self.Kxc_GG = np.zeros((self.npw, self.npw))
self.printtxt('Use RPA for optical spectrum ! ')
self.printtxt('')
return
def initialize(self, simple_version=False):
self.printtxt('')
self.printtxt('-----------------------------------------')
self.printtxt('Response function calculation started at:')
self.starttime = time()
self.printtxt(ctime())
BASECHI.initialize(self)
# Frequency init
self.dw = None
if len(self.w_w) == 1:
self.hilbert_trans = False
if self.hilbert_trans:
self.dw = self.w_w[1] - self.w_w[0]
# assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) < 1e-10).all() # make sure its linear w grid
assert self.w_w.max() == self.w_w[-1]
self.dw /= Hartree
self.w_w /= Hartree
self.wmax = self.w_w[-1]
self.wcut = self.wmax + 5. / Hartree
# self.Nw = int(self.wmax / self.dw) + 1
self.Nw = len(self.w_w)
self.NwS = int(self.wcut / self.dw) + 1
else:
self.Nw = len(self.w_w)
self.NwS = 0
if len(self.w_w) > 2:
self.dw = self.w_w[1] - self.w_w[0]
assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) < 1e-10).all()
self.dw /= Hartree
self.nvalbands = self.nbands
tmpn = np.zeros(self.nspins, dtype=int)
for spin in range(self.nspins):
for n in range(self.nbands):
if (self.f_skn[spin][:, n] - self.ftol < 0).all():
tmpn[spin] = n
break
if tmpn.max() > 0:
self.nvalbands = tmpn.max()
# Parallelization initialize
self.parallel_init()
# Printing calculation information
self.print_chi()
if extra_parameters.get('df_dry_run'):
raise SystemExit
calc = self.calc
# For LCAO wfs
if calc.input_parameters['mode'] == 'lcao':
calc.initialize_positions()
self.printtxt(' Max mem sofar : %f M / cpu' %(maxrss() / 1024**2))
if simple_version is True:
return
# PAW part init
# calculate <phi_i | e**(-i(q+G).r) | phi_j>
# G != 0 part
self.phi_aGp, self.phiG0_avp = self.get_phi_aGp(alldir=True)
self.printtxt('Finished phi_aGp !')
mem = np.array([self.phi_aGp[i].size * 16 /1024.**2 for i in range(len(self.phi_aGp))])
self.printtxt(' Phi_aGp : %f M / cpu' %(mem.sum()))
# Calculate ALDA kernel (not used in chi0)
R_av = calc.atoms.positions / Bohr
if self.xc == 'RPA': #type(self.w_w[0]) is float:
self.Kc_GG = None
self.printtxt('RPA calculation.')
elif self.xc == 'ALDA' or self.xc == 'ALDA_X':
#self.Kc_GG = calculate_Kc(self.q_c,
# self.Gvec_Gc,
# self.acell_cv,
# self.bcell_cv,
# self.calc.atoms.pbc,
# self.vcut)
# Initialize a CoulombKernel instance
kernel = CoulombKernel(vcut=self.vcut,
pbc=self.calc.atoms.pbc,
cell=self.acell_cv)
self.Kc_GG = kernel.calculate_Kc(self.q_c,
self.Gvec_Gc,
self.bcell_cv)
self.Kxc_sGG = calculate_Kxc(self.gd, # global grid
self.gd.zero_pad(calc.density.nt_sG),
self.npw, self.Gvec_Gc,
self.gd.N_c, self.vol,
self.bcell_cv, R_av,
calc.wfs.setups,
calc.density.D_asp,
functional=self.xc,
density_cut=self.density_cut)
self.printtxt('Finished %s kernel ! ' % self.xc)
return
def initialize(self):
self.printtxt('')
self.printtxt('-----------------------------------------------')
self.printtxt('Belth Selpeter Equation calculation started at:')
self.printtxt(ctime())
BASECHI.initialize(self)
calc = self.calc
self.kd = kd = calc.wfs.kd
# frequency points init
self.dw = self.w_w[1] - self.w_w[0]
assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) < 1e-10).all() # make sure its linear w grid
assert self.w_w.max() == self.w_w[-1]
self.dw /= Hartree
self.w_w /= Hartree
self.wmax = self.w_w[-1]
self.Nw = int(self.wmax / self.dw) + 1
# find the pair index and initialized pair energy (e_i - e_j) and occupation(f_i-f_j)
self.e_S = {}
focc_s = {}
self.Sindex_S3 = {}
iS = 0
kq_k = self.kq_k
for k1 in range(self.nkpt):
ibzkpt1 = kd.kibz_k[k1]
ibzkpt2 = kd.kibz_k[kq_k[k1]]
for n1 in range(self.nbands):
for m1 in range(self.nbands):
focc = self.f_kn[ibzkpt1,n1] - self.f_kn[ibzkpt2,m1]
if np.abs(focc) > self.ftol:
self.e_S[iS] =self.e_kn[ibzkpt2,m1] - self.e_kn[ibzkpt1,n1]
focc_s[iS] = focc
self.Sindex_S3[iS] = (k1, n1, m1)
iS += 1
self.nS = iS
self.focc_S = np.zeros(self.nS)
for iS in range(self.nS):
self.focc_S[iS] = focc_s[iS]
# parallel init
self.Scomm = world
# kcomm and wScomm is only to be used when wavefunctions r parallelly distributed.
self.kcomm = world
self.wScomm = serial_comm
self.nS, self.nS_local, self.nS_start, self.nS_end = parallel_partition(
self.nS, self.Scomm.rank, self.Scomm.size, reshape=False)
self.print_bse()
self.get_phi_aGp()
# Coulomb kernel init
self.kc_G = np.zeros(self.npw)
for iG in range(self.npw):
index = self.Gindex_G[iG]
qG = np.dot(self.q_c + self.Gvec_Gc[iG], self.bcell_cv)
self.kc_G[iG] = 1. / np.inner(qG, qG)
if self.optical_limit:
self.kc_G[0] = 0.
self.printtxt('')
return