def initialize(self):
self.eta /= Hartree
self.ecut /= Hartree
calc = self.calc
# kpoint init
self.kd = kd = calc.wfs.kd
self.bzk_kc = kd.bzk_kc
self.ibzk_kc = kd.ibzk_kc
self.nkpt = kd.nbzkpts
self.ftol /= self.nkpt
# band init
if self.nbands is None:
self.nbands = calc.wfs.nbands
self.nvalence = calc.wfs.nvalence
# cell init
self.acell_cv = calc.atoms.cell / Bohr
self.bcell_cv, self.vol, self.BZvol = get_primitive_cell(self.acell_cv)
# grid init
self.nG = calc.get_number_of_grid_points()
self.nG0 = self.nG[0] * self.nG[1] * self.nG[2]
gd = GridDescriptor(self.nG,
calc.wfs.gd.cell_cv,
pbc_c=True,
comm=serial_comm)
self.gd = gd
self.h_cv = gd.h_cv
# obtain eigenvalues, occupations
nibzkpt = kd.nibzkpts
kweight_k = kd.weight_k
try:
self.e_kn
except:
self.printtxt('Use eigenvalues from the calculator.')
self.e_kn = np.array(
[calc.get_eigenvalues(kpt=k)
for k in range(nibzkpt)]) / Hartree
self.printtxt('Eigenvalues(k=0) are:')
print >> self.txt, self.e_kn[0] * Hartree
self.f_kn = np.array([
calc.get_occupation_numbers(kpt=k) / kweight_k[k]
for k in range(nibzkpt)
]) / self.nkpt
# k + q init
assert self.q_c is not None
self.qq_v = np.dot(self.q_c, self.bcell_cv) # summation over c
if self.optical_limit:
kq_k = np.arange(self.nkpt)
self.expqr_g = 1.
else:
r_vg = gd.get_grid_point_coordinates() # (3, nG)
qr_g = gemmdot(self.qq_v, r_vg, beta=0.0)
self.expqr_g = np.exp(-1j * qr_g)
del r_vg, qr_g
kq_k = kd.find_k_plus_q(self.q_c)
self.kq_k = kq_k
# Plane wave init
self.npw, self.Gvec_Gc, self.Gindex_G = set_Gvectors(
self.acell_cv, self.bcell_cv, self.nG, self.ecut)
# Projectors init
setups = calc.wfs.setups
pt = LFC(gd, [setup.pt_j for setup in setups],
dtype=calc.wfs.dtype,
forces=True)
spos_ac = calc.atoms.get_scaled_positions()
pt.set_k_points(self.bzk_kc)
pt.set_positions(spos_ac)
self.pt = pt
# Printing calculation information
self.print_stuff()
return
def initialize(self):
self.eta /= Hartree
self.ecut /= Hartree
calc = self.calc
self.nspins = self.calc.wfs.nspins
# kpoint init
self.kd = kd = calc.wfs.kd
self.nikpt = kd.nibzkpts
self.ftol /= kd.nbzkpts
# cell init
self.acell_cv = calc.wfs.gd.cell_cv
self.acell_cv, self.bcell_cv, self.vol, self.BZvol = \
get_primitive_cell(self.acell_cv,rpad=self.rpad)
# grid init
gd = calc.wfs.gd.new_descriptor(comm=serial_comm)
self.pbc = gd.pbc_c
self.gd = gd
self.nG0 = np.prod(gd.N_c)
# Number of grid points and volume including zero padding
self.nGrpad = gd.N_c * self.rpad
self.nG0rpad = np.prod(self.nGrpad)
self.d_c = [
Gradient(gd, i, n=4, dtype=complex).apply for i in range(3)
]
# obtain eigenvalues, occupations
nibzkpt = kd.nibzkpts
kweight_k = kd.weight_k
self.eFermi = self.calc.occupations.get_fermi_level()
try:
self.e_skn
self.printtxt('Use eigenvalues from user.')
except:
self.printtxt('Use eigenvalues from the calculator.')
self.e_skn = {}
self.f_skn = {}
for ispin in range(self.nspins):
self.e_skn[ispin] = np.array([
calc.get_eigenvalues(kpt=k, spin=ispin)
for k in range(nibzkpt)
]) / Hartree
self.f_skn[ispin] = np.array([
calc.get_occupation_numbers(kpt=k, spin=ispin) /
kweight_k[k] for k in range(nibzkpt)
]) / kd.nbzkpts
#self.printtxt('Eigenvalues(k=0) are:')
#print >> self.txt, self.e_skn[0][0] * Hartree
self.enoshift_skn = {}
for ispin in range(self.nspins):
self.enoshift_skn[ispin] = self.e_skn[ispin].copy()
if self.eshift is not None:
self.add_discontinuity(self.eshift)
self.printtxt('Shift unoccupied bands by %f eV' % (self.eshift))
# k + q init
if self.q_c is not None:
self.qq_v = np.dot(self.q_c, self.bcell_cv) # summation over c
if self.optical_limit:
kq_k = np.arange(kd.nbzkpts)
self.expqr_g = 1.
else:
r_vg = gd.get_grid_point_coordinates() # (3, nG)
qr_g = gemmdot(self.qq_v, r_vg, beta=0.0)
self.expqr_g = np.exp(-1j * qr_g)
del r_vg, qr_g
kq_k = kd.find_k_plus_q(self.q_c)
self.kq_k = kq_k
# Plane wave init
if self.G_plus_q:
self.npw, self.Gvec_Gc, self.Gindex_G = set_Gvectors(self.acell_cv,
self.bcell_cv,
self.gd.N_c,
self.ecut,
q=self.q_c)
else:
self.npw, self.Gvec_Gc, self.Gindex_G = set_Gvectors(
self.acell_cv, self.bcell_cv, self.gd.N_c, self.ecut)
# band init
if self.nbands is None:
self.nbands = calc.wfs.bd.nbands
self.nvalence = calc.wfs.nvalence
# Projectors init
setups = calc.wfs.setups
self.spos_ac = calc.atoms.get_scaled_positions()
if self.pwmode:
self.pt = PWLFC([setup.pt_j for setup in setups], self.calc.wfs.pd)
self.pt.set_positions(self.spos_ac)
else:
self.pt = LFC(gd, [setup.pt_j for setup in setups],
KPointDescriptor(self.kd.bzk_kc),
dtype=complex,
forces=True)
self.pt.set_positions(self.spos_ac)
# Printing calculation information
self.print_stuff()
return
def initialize(self):
self.eta /= Hartree
self.ecut /= Hartree
calc = self.calc
self.nspins = self.calc.wfs.nspins
# kpoint init
self.kd = kd = calc.wfs.kd
self.nikpt = kd.nibzkpts
self.ftol /= kd.nbzkpts
# cell init
self.acell_cv = calc.wfs.gd.cell_cv
self.acell_cv, self.bcell_cv, self.vol, self.BZvol = \
get_primitive_cell(self.acell_cv,rpad=self.rpad)
# grid init
gd = calc.wfs.gd.new_descriptor(comm=serial_comm)
self.pbc = gd.pbc_c
self.gd = gd
self.nG0 = np.prod(gd.N_c)
# Number of grid points and volume including zero padding
self.nGrpad = gd.N_c * self.rpad
self.nG0rpad = np.prod(self.nGrpad)
self.d_c = [Gradient(gd, i, n=4, dtype=complex).apply for i in range(3)]
# obtain eigenvalues, occupations
nibzkpt = kd.nibzkpts
kweight_k = kd.weight_k
self.eFermi = self.calc.occupations.get_fermi_level()
try:
self.e_skn
self.printtxt('Use eigenvalues from user.')
except:
self.printtxt('Use eigenvalues from the calculator.')
self.e_skn = {}
self.f_skn = {}
for ispin in range(self.nspins):
self.e_skn[ispin] = np.array([calc.get_eigenvalues(kpt=k, spin=ispin)
for k in range(nibzkpt)]) / Hartree
self.f_skn[ispin] = np.array([calc.get_occupation_numbers(kpt=k, spin=ispin)
/ kweight_k[k]
for k in range(nibzkpt)]) / kd.nbzkpts
#self.printtxt('Eigenvalues(k=0) are:')
#print >> self.txt, self.e_skn[0][0] * Hartree
self.enoshift_skn = {}
for ispin in range(self.nspins):
self.enoshift_skn[ispin] = self.e_skn[ispin].copy()
if self.eshift is not None:
self.add_discontinuity(self.eshift)
self.printtxt('Shift unoccupied bands by %f eV' % (self.eshift))
# k + q init
if self.q_c is not None:
self.qq_v = np.dot(self.q_c, self.bcell_cv) # summation over c
if self.optical_limit:
kq_k = np.arange(kd.nbzkpts)
self.expqr_g = 1.
else:
r_vg = gd.get_grid_point_coordinates() # (3, nG)
qr_g = gemmdot(self.qq_v, r_vg, beta=0.0)
self.expqr_g = np.exp(-1j * qr_g)
del r_vg, qr_g
kq_k = kd.find_k_plus_q(self.q_c)
self.kq_k = kq_k
# Plane wave init
if self.G_plus_q:
self.npw, self.Gvec_Gc, self.Gindex_G = set_Gvectors(self.acell_cv,
self.bcell_cv,
self.gd.N_c,
self.ecut,
q=self.q_c)
else:
self.npw, self.Gvec_Gc, self.Gindex_G = set_Gvectors(self.acell_cv,
self.bcell_cv,
self.gd.N_c,
self.ecut)
# band init
if self.nbands is None:
self.nbands = calc.wfs.bd.nbands
self.nvalence = calc.wfs.nvalence
# Projectors init
setups = calc.wfs.setups
self.spos_ac = calc.atoms.get_scaled_positions()
if self.pwmode:
self.pt = PWLFC([setup.pt_j for setup in setups], self.calc.wfs.pd)
self.pt.set_positions(self.spos_ac)
else:
self.pt = LFC(gd, [setup.pt_j for setup in setups],
KPointDescriptor(self.kd.bzk_kc),
dtype=complex, forces=True)
self.pt.set_positions(self.spos_ac)
# Printing calculation information
self.print_stuff()
return
def initialize(self):
self.eta /= Hartree
self.ecut /= Hartree
calc = self.calc
# kpoint init
self.kd = kd = calc.wfs.kd
self.bzk_kc = kd.bzk_kc
self.ibzk_kc = kd.ibzk_kc
self.nkpt = kd.nbzkpts
self.ftol /= self.nkpt
# band init
if self.nbands is None:
self.nbands = calc.wfs.nbands
self.nvalence = calc.wfs.nvalence
# cell init
self.acell_cv = calc.atoms.cell / Bohr
self.bcell_cv, self.vol, self.BZvol = get_primitive_cell(self.acell_cv)
# grid init
self.nG = calc.get_number_of_grid_points()
self.nG0 = self.nG[0] * self.nG[1] * self.nG[2]
gd = GridDescriptor(self.nG, calc.wfs.gd.cell_cv, pbc_c=True, comm=serial_comm)
self.gd = gd
self.h_cv = gd.h_cv
# obtain eigenvalues, occupations
nibzkpt = kd.nibzkpts
kweight_k = kd.weight_k
try:
self.e_kn
except:
self.printtxt('Use eigenvalues from the calculator.')
self.e_kn = np.array([calc.get_eigenvalues(kpt=k)
for k in range(nibzkpt)]) / Hartree
self.printtxt('Eigenvalues(k=0) are:')
print >> self.txt, self.e_kn[0] * Hartree
self.f_kn = np.array([calc.get_occupation_numbers(kpt=k) / kweight_k[k]
for k in range(nibzkpt)]) / self.nkpt
# k + q init
assert self.q_c is not None
self.qq_v = np.dot(self.q_c, self.bcell_cv) # summation over c
if self.optical_limit:
kq_k = np.arange(self.nkpt)
self.expqr_g = 1.
else:
r_vg = gd.get_grid_point_coordinates() # (3, nG)
qr_g = gemmdot(self.qq_v, r_vg, beta=0.0)
self.expqr_g = np.exp(-1j * qr_g)
del r_vg, qr_g
kq_k = kd.find_k_plus_q(self.q_c)
self.kq_k = kq_k
# Plane wave init
self.npw, self.Gvec_Gc, self.Gindex_G = set_Gvectors(self.acell_cv, self.bcell_cv, self.nG, self.ecut)
# Projectors init
setups = calc.wfs.setups
pt = LFC(gd, [setup.pt_j for setup in setups],
dtype=calc.wfs.dtype, forces=True)
spos_ac = calc.atoms.get_scaled_positions()
pt.set_k_points(self.bzk_kc)
pt.set_positions(spos_ac)
self.pt = pt
# Printing calculation information
self.print_stuff()
return
