def __calcEigChan(self, A1, G2, Left, channels=10):
# Calculate Eigenchannels using recipe from PRB
# For right eigenchannels, A1=A2, G2=G1 !!!
if isinstance(A1, MM.SpectralMatrix):
ev, U = LA.eigh(MM.mm(A1.L, A1.R))
else:
ev, U = LA.eigh(A1)
# This small trick will remove all zero contribution vectors
# and will diagonalize the tt matrix in the subspace where there
# are values.
idx = (ev > 0).nonzero()[0]
ev = N.sqrt(ev[idx] / (2 * N.pi))
ev.shape = (1, -1)
Utilde = ev * U[:, idx]
nuo, nuoL, nuoR = self.nuo, self.nuoL, self.nuoR
if Left:
tt = MM.mm(MM.dagger(Utilde[nuo - nuoR:nuo, :]), 2 * N.pi * G2,
Utilde[nuo - nuoR:nuo, :])
else:
tt = MM.mm(MM.dagger(Utilde[:nuoL, :]), 2 * N.pi * G2,
Utilde[:nuoL, :])
# Diagonalize (note that this is on a reduced tt matrix (no 0 contributing columns)
evF, UF = LA.eigh(tt)
EC = MM.mm(Utilde, UF[:, -channels:]).T
return EC[::-1, :], evF[::-1] # reverse eigenvalues
def calcCurrent(options, basis, H, Y):
"""
Calculate current density in atomic bonds
Y : complex scattering state or
Y : A_l or A_r! (for total current)
"""
if isinstance(Y, MM.SpectralMatrix):
Y = MM.mm(Y.L, Y.R)
NN=len(H)
NN2=options.DeviceAtoms[1]-options.DeviceAtoms[0]+1
Curr=N.zeros((NN2, NN2), N.float)
if len(Y.shape)==2:
for ii in range(NN):
a1=basis.ii[ii]-options.DeviceAtoms[0]
for jj in range(NN):
a2=basis.ii[jj]-options.DeviceAtoms[0]
tmp=H[jj, ii]*Y[ii, jj]/2/N.pi
# Note that taking the imaginary part is only the valid
# expression for Gamma point calculations
Curr[a1, a2]=Curr[a1, a2]+4*N.pi*tmp.imag
else:
for ii in range(NN):
a1=basis.ii[ii]-options.DeviceAtoms[0]
for jj in range(NN):
a2=basis.ii[jj]-options.DeviceAtoms[0]
tmp=H[ii, jj]*N.conjugate(Y[ii])*Y[jj]
Curr[a1, a2]=Curr[a1, a2]+4*N.pi*tmp.imag
return Curr
def orthogonalize(self):
print 'NEGF.GF.orthogonalize: Orthogonalizing device region quantities'
self.OrthogonalDeviceRegion = True
self.HNO = self.H.copy() # nonorthogonal device Hamiltonian (needed)
# Device part
Usi = MM.mysqrt(self.S) # Folded S
Us = LA.inv(Usi)
# Store transformation matrices
self.Usi, self.Us = Usi, Us
# Transform S and H
self.S, self.H = MM.mm(Us, self.S, Us), MM.mm(Us, self.H, Us)
# Sigmas/Gammas in pyTBT GF can be smaller than device region
# First give them the shape of the device region
nnL, nnR = len(self.SigL), len(self.SigR)
S1, S2 = N.zeros(self.H.shape,
N.complex), N.zeros(self.H.shape, N.complex)
S1[0:nnL, 0:nnL], S2[-nnR:, -nnR:] = self.SigL, self.SigR
# Resetting Sigmas to orthogonalized quantities
self.SigL, self.SigR = MM.mm(Us, S1, Us), MM.mm(Us, S2, Us)
# ... now the same for the Gammas
G1, G2 = N.zeros(self.H.shape,
N.complex), N.zeros(self.H.shape, N.complex)
G1[0:nnL, 0:nnL], G2[-nnR:, -nnR:] = self.GamL, self.GamR
# Resetting Gammas to orthogonalized quantities
self.GamL, self.GamR = MM.mm(Us, G1, Us), MM.mm(Us, G2, Us)
# Orthogonalize Greens functions
self.Gr = MM.mm(Usi, self.Gr, Usi)
self.Ga = MM.dagger(self.Gr)
def calcTEIG(self, channels=10):
# Transmission matrix (complex array)
TT = self.TT
Trans = N.trace(TT)
VC.Check("trans-imaginary-part", Trans.imag,
"Transmission has large imaginary part")
# Calculate eigenchannel transmissions too
tval, tvec = LA.eig(TT)
idx = (tval.real).argsort()[::-1] # sort from largest to smallest
tval = tval[idx]
tvec = tvec[:, idx]
# Compute shot noise
Smat = MM.mm(TT, N.identity(len(TT)) - TT)
sval = N.diag(MM.mm(MM.dagger(tvec), Smat, tvec))
# set up arrays
T = N.zeros(channels + 1)
SN = N.zeros(channels + 1)
T[0] = Trans.real
SN[0] = N.trace(Smat).real
for i in range(min(channels, len(TT))):
T[i + 1] = tval[i].real
SN[i + 1] = sval[i].real
return T, SN
def ComputeElectronStates(self, kpoint, verbose=True, TSrun=False):
if TSrun:
# kpoint has unit of '2*pi/a'
kpt = kpoint / (2 * N.pi)
kpt2 = MM.mm(N.array([self.Sym.a1, self.Sym.a2, self.Sym.a3]), kpt)
self.TSHS0.setkpoint(kpt2, atype=N.complex, verbose=verbose)
self.h0_k = self.TSHS0.H[:, :, :]
self.s0_k = self.TSHS0.S[:, :]
else:
if verbose:
print 'SupercellPhonons.ComputeElectronStates: k = ', kpoint, '(1/Ang)'
# Fold onto primitive cell
self.h0_k = self.Fold2PrimitiveCell(self.h0, kpoint)
self.s0_k = self.Fold2PrimitiveCell(self.s0, kpoint)
ev = N.empty((self.nspin, self.rednao), N.float)
evec = N.empty((self.nspin, self.rednao, self.rednao), N.complex)
for ispin in range(self.nspin):
ev[ispin], evec[ispin] = SLA.eigh(self.h0_k[ispin], self.s0_k)
return ev, evec
def calcg0(self, ee, ispin=0, left=True):
# Calculate surface Green's function
# Euro Phys J B 62, 381 (2008)
# Inverse of : NOTE, setup for "right" lead.
# e-h00 -h01 ...
# -h10 e-h00 ...
h00, s00, h01, s01 = self.H[ispin, :, :], self.S, self.H01[
ispin, :, :], self.S01
NN, ee = len(h00), N.real(ee) + N.max([N.imag(ee), 1e-8]) * 1.0j
if left:
h01, s01 = MM.dagger(h01), MM.dagger(s01)
# Solve generalized eigen-problem
# ( e I - h00 , -I) (eps) (h01 , 0) (eps)
# ( h10 , 0) (xi ) = lambda (0 , I) (xi )
a, b = N.zeros((2 * NN, 2 * NN), N.complex), N.zeros((2 * NN, 2 * NN),
N.complex)
a[0:NN, 0:NN] = ee * s00 - h00
a[0:NN, NN:2 * NN] = -N.eye(NN)
a[NN:2 * NN, 0:NN] = MM.dagger(h01) - ee * MM.dagger(s01)
b[0:NN, 0:NN] = h01 - ee * s01
b[NN:2 * NN, NN:2 * NN] = N.eye(NN)
ev, evec = SLA.eig(a, b)
# Select lambda <0 and the eps part of the evec
ipiv = N.where(N.abs(ev) < 1.0)[0]
ev, evec = ev[ipiv], N.transpose(evec[:NN, ipiv])
# Normalize evec
norm = N.sqrt(N.diag(MM.mm(evec, MM.dagger(evec))))
evec = MM.mm(N.diag(1.0 / norm), evec)
# E^+ Lambda_+ (E^+)^-1 --->>> g00
EP = N.transpose(evec)
FP = MM.mm(EP, N.diag(ev), LA.inv(MM.mm(MM.dagger(EP), EP)),
MM.dagger(EP))
g00 = LA.inv(ee * s00 - h00 - MM.mm(h01 - ee * s01, FP))
# Check!
err=N.max(N.abs(g00-LA.inv(ee*s00-h00-\
MM.mm(h01-ee*s01, g00, MM.dagger(h01)-ee*MM.dagger(s01)))))
if err > 1.0e-8 and left:
print "WARNING: Lopez-scheme not-so-well converged for LEFT electrode at E = %.4f eV:" % ee, err
if err > 1.0e-8 and not left:
print "WARNING: Lopez-scheme not-so-well converged for RIGHT electrode at E = %.4f eV:" % ee, err
return g00
def writeFGRrates(options, GF, hw, NCfile):
print 'Inelastica.writeFGRrates: Computing FGR rates'
# Eigenchannels
GF.calcEigChan(channels=options.numchan)
NCfile = NC4.Dataset(options.PhononNetCDF, 'r')
print 'Reading ', options.PhononNetCDF
outFile = file('%s/%s.IN.FGR' % (options.DestDir, options.systemlabel),
'w')
outFile.write('Total transmission [in units of (1/s/eV)] : %e\n' %
(PC.unitConv * GF.TeF, ))
for ihw in range(len(hw)):
SIO.printDone(ihw, len(hw), 'Golden Rate')
M = N.array(NCfile.variables['He_ph'][ihw, options.iSpin, :, :],
N.complex)
try:
M += 1.j * N.array(
NCfile.variables['ImHe_ph'][ihw, options.iSpin, :, :],
N.complex)
except:
print 'Warning: Variable ImHe_ph not found'
rate = N.zeros((len(GF.ECleft), len(GF.ECright)), N.float)
totrate = 0.0
inter, intra = 0.0, 0.0 # splitting total rate in two
for iL in range(len(GF.ECleft)):
for iR in range(len(GF.ECright)):
tmp = N.dot(N.conjugate(GF.ECleft[iL]),
MM.mm(M, GF.ECright[iR]))
rate[iL, iR] = (2 * N.pi)**2 * abs(tmp)**2
totrate += rate[iL, iR]
if iL == iR: intra += rate[iL, iR]
else: inter += rate[iL, iR]
outFile.write(
'\nPhonon mode %i : %f eV [Rates in units of (1/s/eV)]\n' %
(ihw, hw[ihw]))
outFile.write(
'eh-damp : %e (1/s) , heating %e (1/(sV)))\n' %
(GF.P1T[ihw] * PC.unitConv * hw[ihw], GF.P2T[ihw] * PC.unitConv))
outFile.write(
'eh-damp 1, 2 (MALMAL, MARMAR): %e (1/s) , %e (1/(s)))\n' %
(GF.ehDampL[ihw] * PC.unitConv * hw[ihw],
GF.ehDampR[ihw] * PC.unitConv * hw[ihw]))
outFile.write('SymI : %e (1/(sV)) , AsymI %e (?))\n' %
(GF.nHT[ihw] * PC.unitConv, GF.HT[ihw] * PC.unitConv))
#outFile.write('Elast : %e (1/(sV)) , Inelast %e (1/(sV)))\n' % (GF.nHTel[ihw]*PC.unitConv,GF.nHTin[ihw]*PC.unitConv))
outFile.write('down=left EC, right=right EC\n')
if GF.P2T[ihw] > 0.0:
if abs(totrate / (GF.P2T[ihw]) - 1) < 0.05:
outFile.write('Sum/Tr[MALMAR] , Tr: %1.3f %e\n' %
(totrate /
(GF.P2T[ihw]), PC.unitConv * GF.P2T[ihw]))
else:
outFile.write(
'WARNING: !!!! Sum/Tr[MALMAR] , Tr: %2.2e %e\n' %
(totrate / (GF.P2T[ihw]), PC.unitConv * GF.P2T[ihw]))
else:
outFile.write(' Tr: %e\n' % (PC.unitConv * GF.P2T[ihw]))
inter = inter / GF.P2T[ihw]
intra = intra / GF.P2T[ihw]
outFile.write(
'Interchannel ratio: Sum(inter)/Tr[MALMAR] = %.4f \n' % inter)
outFile.write(
'Intrachannel ratio: Sum(intra)/Tr[MALMAR] = %.4f \n' % intra)
outFile.write(
'Inter+intra ratio: Sum(inter+intra)/Tr[MALMAR] = %.4f \n' %
(inter + intra))
for iL in range(len(GF.ECleft)):
for iR in range(len(GF.ECright)):
outFile.write('%e ' % (PC.unitConv * rate[iL, iR], ))
outFile.write('\n')
outFile.close()
def calcTraces(options, GF1, GF2, basis, NCfile, ihw):
# Calculate various traces over the electronic structure
# Electron-phonon couplings
ihw = int(ihw)
M = N.array(NCfile.variables['He_ph'][ihw, options.iSpin, :, :], N.complex)
try:
M += 1.j * N.array(
NCfile.variables['ImHe_ph'][ihw, options.iSpin, :, :], N.complex)
except:
print 'Warning: Variable ImHe_ph not found'
# Calculation of intermediate quantity
MARGLGM = MM.mm(M, GF1.ARGLG, M)
MARGLGM2 = MM.mm(M, GF2.ARGLG, M)
# LOE expressions in compact form
t1 = MM.mm(MARGLGM, GF2.AR)
t2 = MM.mm(MARGLGM2, GF1.AL)
# Note that compared with Eq. (10) of PRB89, 081405 (2014) we here use
# the definition B_lambda = MM.trace(t1-dagger(t2)), which in turn gives
# ReB = MM.trace(t1).real-MM.trace(t2).real
# ImB = MM.trace(t1).imag+MM.trace(t2).imag
K23 = MM.trace(t1).imag + MM.trace(t2).imag
K4 = MM.trace(MM.mm(M, GF1.ALT, M, GF2.AR))
aK23 = 2 * (MM.trace(t1).real - MM.trace(t2).real) # asymmetric part
# Non-Hilbert term defined here with a minus sign
GF1.nHT[ihw] = NEGF.AssertReal(K23 + K4, 'nHT[%i]' % ihw)
GF1.HT[ihw] = NEGF.AssertReal(aK23, 'HT[%i]' % ihw)
# Power, damping and current rates
GF1.P1T[ihw] = NEGF.AssertReal(MM.trace(MM.mm(M, GF1.A, M, GF2.A)),
'P1T[%i]' % ihw)
GF1.P2T[ihw] = NEGF.AssertReal(MM.trace(MM.mm(M, GF1.AL, M, GF2.AR)),
'P2T[%i]' % ihw)
GF1.ehDampL[ihw] = NEGF.AssertReal(MM.trace(MM.mm(M, GF1.AL, M, GF2.AL)),
'ehDampL[%i]' % ihw)
GF1.ehDampR[ihw] = NEGF.AssertReal(MM.trace(MM.mm(M, GF1.AR, M, GF2.AR)),
'ehDampR[%i]' % ihw)
# Remains from older version (see before rev. 219):
#GF.dGnout.append(EC.calcCurrent(options,basis,GF.HNO,mm(Us,-0.5j*(tmp1-dagger(tmp1)),Us)))
#GF.dGnin.append(EC.calcCurrent(options,basis,GF.HNO,mm(Us,mm(G,MA1M,Gd)-0.5j*(tmp2-dagger(tmp2)),Us)))
# NB: TF Should one use GF.HNO (nonorthogonal) or GF.H (orthogonalized) above?
if options.LOEscale == 0.0:
# Check against original LOE-WBA formulation
isym1 = MM.mm(GF1.ALT, M, GF2.AR, M)
isym2 = MM.mm(MM.dagger(GF1.ARGLG), M, GF2.A, M)
isym3 = MM.mm(GF1.ARGLG, M, GF2.A, M)
isym = MM.trace(isym1) + 1j / 2. * (MM.trace(isym2) - MM.trace(isym3))
print 'LOE-WBA check: Isym diff', K23 + K4 - isym
iasym1 = MM.mm(MM.dagger(GF1.ARGLG), M, GF2.AR - GF2.AL, M)
iasym2 = MM.mm(GF1.ARGLG, M, GF2.AR - GF2.AL, M)
iasym = MM.trace(iasym1) + MM.trace(iasym2)
print 'LOE-WBA check: Iasym diff', aK23 - iasym
# Compute inelastic shot noise terms according to the papers
# Haupt, Novotny & Belzig, PRB 82, 165441 (2010) and
# Avriller & Frederiksen, PRB 86, 155411 (2012)
# Zero-temperature limit
TT = MM.mm(GF1.GammaL,
GF1.AR) # this matrix has the correct shape for MM
ReGr = (GF1.Gr + GF1.Ga) / 2.
tmp = MM.mm(GF1.Gr, M, ReGr, M, GF1.AR)
tmp = tmp + MM.dagger(tmp)
Tlambda0 = MM.mm(GF1.GammaL, tmp)
tmp1 = MM.mm(M, GF1.AR, M)
tmp2 = MM.mm(M, GF1.A, M, GF1.Gr, GF1.GammaR)
tmp = tmp1 + 1j / 2. * (MM.dagger(tmp2) - tmp2)
Tlambda1 = MM.mm(GF1.GammaL, GF1.Gr, tmp, GF1.Ga)
MARGL = MM.mm(M, GF1.AR, GF1.GammaL)
tmp1 = MM.mm(MARGL, GF1.AR, M)
tmp2 = MM.mm(MARGL, GF1.Gr, M, GF1.Gr, GF1.GammaR)
tmp = tmp1 + tmp2
tmp = tmp + MM.dagger(tmp)
Qlambda = MM.mm(-GF1.Ga, GF1.GammaL, GF1.Gr, tmp)
tmp = -2 * TT
OneMinusTwoT = tmp + N.identity(len(GF1.GammaL))
# Store relevant traces
GF1.dIel[ihw] = NEGF.AssertReal(MM.trace(Tlambda0), 'dIel[%i]' % ihw)
GF1.dIinel[ihw] = NEGF.AssertReal(MM.trace(Tlambda1),
'dIinel[%i]' % ihw)
GF1.dSel[ihw] = NEGF.AssertReal(
MM.trace(MM.mm(OneMinusTwoT, Tlambda0)), 'dSel[%i]' % ihw)
GF1.dSinel[ihw] = NEGF.AssertReal(
MM.trace(Qlambda + MM.mm(OneMinusTwoT, Tlambda1)),
'dSinel[%i]' % ihw)
def main(options):
"""
Main routine to compute elastic transmission probabilities etc.
Parameters
----------
options : an ``options`` instance
"""
CF.CreatePipeOutput(options.DestDir + '/' + options.Logfile)
VC.OptionsCheck(options, 'pyTBT')
CF.PrintMainHeader('pyTBT', options)
# K-points
if options.Gk1 > 1:
Nk1, t1 = options.Gk1, 'GK'
else:
Nk1, t1 = options.Nk1, 'LIN'
if options.Gk2 > 1:
Nk2, t2 = options.Gk2, 'GK'
else:
Nk2, t2 = options.Nk2, 'LIN'
# Generate full k-mesh:
mesh = Kmesh.kmesh(Nk1,
Nk2,
Nk3=1,
meshtype=[t1, t2, 'LIN'],
invsymmetry=not options.skipsymmetry)
mesh.mesh2file(
'%s/%s.%ix%i.mesh' %
(options.DestDir, options.systemlabel, mesh.Nk[0], mesh.Nk[1]))
# Setup self-energies and device GF
elecL = NEGF.ElectrodeSelfEnergy(options.fnL, options.NA1L, options.NA2L,
options.voltage / 2.)
elecL.scaling = options.scaleSigL
elecL.semiinf = options.semiinfL
elecR = NEGF.ElectrodeSelfEnergy(options.fnR, options.NA1R, options.NA2R,
-options.voltage / 2.)
elecR.scaling = options.scaleSigR
elecR.semiinf = options.semiinfR
DevGF = NEGF.GF(options.TSHS,
elecL,
elecR,
Bulk=options.UseBulk,
DeviceAtoms=options.DeviceAtoms,
BufferAtoms=options.buffer)
nspin = DevGF.HS.nspin
# k-sample only self-energies?
if options.singlejunction:
elecL.mesh = mesh
mesh = Kmesh.kmesh(3, 3, 1)
if options.dos:
DOSL = N.zeros((nspin, len(options.Elist), DevGF.nuo), N.float)
DOSR = N.zeros((nspin, len(options.Elist), DevGF.nuo), N.float)
# MPSH projections?
MPSHL = N.zeros((nspin, len(options.Elist), DevGF.nuo), N.float)
MPSHR = N.zeros((nspin, len(options.Elist), DevGF.nuo), N.float)
# evaluate eigenstates at Gamma
import scipy.linalg as SLA
DevGF.setkpoint(N.zeros(2))
ev0, es0 = SLA.eigh(DevGF.H, DevGF.S)
print 'MPSH eigenvalues:', ev0
#print 'MPSH eigenvector normalizations:',N.diag(MM.mm(MM.dagger(es0),DevGF.S,es0)).real # right
# Loop over spin
for iSpin in range(nspin):
# initialize transmission and shot noise arrays
Tkpt = N.zeros((len(options.Elist), mesh.NNk, options.numchan + 1),
N.float)
SNkpt = N.zeros((len(options.Elist), mesh.NNk, options.numchan + 1),
N.float)
# prepare output files
outFile = options.DestDir + '/%s.%ix%i' % (options.systemlabel,
mesh.Nk[0], mesh.Nk[1])
if nspin < 2: thisspinlabel = outFile
else: thisspinlabel = outFile + ['.UP', '.DOWN'][iSpin]
fo = open(thisspinlabel + '.AVTRANS', 'write')
fo.write('# Nk1(%s)=%i Nk2(%s)=%i eta=%.2e etaLead=%.2e\n' %
(mesh.type[0], mesh.Nk[0], mesh.type[1], mesh.Nk[1],
options.eta, options.etaLead))
fo.write('# E Ttot(E) Ti(E)(i=1-%i) RelErrorTtot(E)\n' %
options.numchan)
foSN = open(thisspinlabel + '.AVNOISE', 'write')
foSN.write('# Nk1(%s)=%i Nk2(%s)=%i eta=%.2e etaLead=%.2e\n' %
(mesh.type[0], mesh.Nk[0], mesh.type[1], mesh.Nk[1],
options.eta, options.etaLead))
foSN.write('# E SNtot(E) SNi(E)(i=1-%i)\n' % options.numchan)
foFF = open(thisspinlabel + '.FANO', 'write')
foFF.write('# Nk1(%s)=%i Nk2(%s)=%i eta=%.2e etaLead=%.2e\n' %
(mesh.type[0], mesh.Nk[0], mesh.type[1], mesh.Nk[1],
options.eta, options.etaLead))
foFF.write('# E Fano factor \n')
# Loop over energy
for ie, ee in enumerate(options.Elist):
Tavg = N.zeros((options.numchan + 1, len(mesh.w)), N.float)
SNavg = N.zeros((options.numchan + 1, len(mesh.w)), N.float)
AavL = N.zeros((DevGF.nuo, DevGF.nuo), N.complex)
AavR = N.zeros((DevGF.nuo, DevGF.nuo), N.complex)
# Loops over k-points
for ik in range(mesh.NNk):
DevGF.calcGF(ee + options.eta * 1.0j,
mesh.k[ik, :2],
ispin=iSpin,
etaLead=options.etaLead,
useSigNCfiles=options.signc,
SpectralCutoff=options.SpectralCutoff)
# Transmission and shot noise
T, SN = DevGF.calcTEIG(options.numchan)
for iw in range(len(mesh.w)):
Tavg[:, iw] += T * mesh.w[iw, ik]
SNavg[:, iw] += SN * mesh.w[iw, ik]
Tkpt[ie, ik] = T
SNkpt[ie, ik] = SN
# DOS calculation:
if options.dos:
if options.SpectralCutoff > 0.0:
AavL += mesh.w[0, ik] * MM.mm(DevGF.AL.L, DevGF.AL.R,
DevGF.S)
AavR += mesh.w[0, ik] * MM.mm(DevGF.AR.L, DevGF.AR.R,
DevGF.S)
else:
AavL += mesh.w[0, ik] * MM.mm(DevGF.AL, DevGF.S)
AavR += mesh.w[0, ik] * MM.mm(DevGF.AR, DevGF.S)
# Print calculated quantities
err = (N.abs(Tavg[0, 0] - Tavg[0, 1]) +
N.abs(Tavg[0, 0] - Tavg[0, 2])) / 2
relerr = err / Tavg[0, 0]
print 'ispin= %i, e= %.4f, Tavg= %.8f, RelErr= %.1e' % (
iSpin, ee, Tavg[0, 0], relerr)
transline = '\n%.10f ' % ee
noiseline = '\n%.10f ' % ee
for ichan in range(options.numchan + 1):
if ichan == 0:
transline += '%.8e ' % Tavg[ichan, 0]
noiseline += '%.8e ' % SNavg[ichan, 0]
else:
transline += '%.4e ' % Tavg[ichan, 0]
noiseline += '%.4e ' % SNavg[ichan, 0]
transline += '%.2e ' % relerr
fo.write(transline)
foSN.write(noiseline)
foFF.write('\n%.10f %.8e' % (ee, SNavg[0, 0] / Tavg[0, 0]))
# Partial density of states:
if options.dos:
DOSL[iSpin, ie, :] += N.diag(AavL).real / (2 * N.pi)
DOSR[iSpin, ie, :] += N.diag(AavR).real / (2 * N.pi)
MPSHL[iSpin, ie, :] += N.diag(MM.mm(MM.dagger(es0), AavL,
es0)).real / (2 * N.pi)
MPSHR[iSpin, ie, :] += N.diag(MM.mm(MM.dagger(es0), AavR,
es0)).real / (2 * N.pi)
print 'ispin= %i, e= %.4f, DOSL= %.4f, DOSR= %.4f' % (
iSpin, ee, N.sum(DOSL[iSpin,
ie, :]), N.sum(DOSR[iSpin, ie, :]))
fo.write('\n')
fo.close()
foSN.write('\n')
foSN.close()
foFF.write('\n')
foFF.close()
# Write k-point-resolved transmission
fo = open(thisspinlabel + '.TRANS', 'write')
for ik in range(mesh.NNk):
w = mesh.w[:, ik]
fo.write('\n\n# k = %f, %f w = %f %f %f %f' %
(mesh.k[ik, 0], mesh.k[ik, 1], w[0], w[1], w[2], w[3]))
for ie, ee in enumerate(options.Elist):
transline = '\n%.10f ' % ee
for ichan in range(options.numchan + 1):
if ichan == 0:
transline += '%.8e ' % Tkpt[ie, ik, ichan]
else:
transline += '%.4e ' % Tkpt[ie, ik, ichan]
fo.write(transline)
fo.write('\n')
fo.close()
# Write k-point-resolved shot noise
fo = open(thisspinlabel + '.NOISE', 'write')
for ik in range(mesh.NNk):
w = mesh.w[:, ik]
fo.write('\n\n# k = %f, %f w = %f %f %f %f' %
(mesh.k[ik, 0], mesh.k[ik, 1], w[0], w[1], w[2], w[3]))
for ie, ee in enumerate(options.Elist):
noiseline = '\n%.10f ' % ee
for ichan in range(options.numchan + 1):
if ichan == 0:
noiseline += '%.8e ' % SNkpt[ie, ik, ichan]
else:
noiseline += '%.4e ' % SNkpt[ie, ik, ichan]
fo.write(noiseline)
fo.write('\n')
fo.close()
# End loop over spin
NEGF.SavedSig.close() # Make sure saved Sigma is written to file
if options.dos:
# Read basis
L = options.bufferL
# Pad lasto with zeroes to enable basis generation...
lasto = N.zeros((DevGF.HS.nua + L + 1, ), N.int)
lasto[L:] = DevGF.HS.lasto
basis = SIO.BuildBasis(options.fn, 1 + L, DevGF.HS.nua + L, lasto)
basis.ii -= L
WritePDOS(outFile + '.PDOS.gz', options, DevGF, DOSL + DOSR, basis)
WritePDOS(outFile + '.PDOSL.gz', options, DevGF, DOSL, basis)
WritePDOS(outFile + '.PDOSR.gz', options, DevGF, DOSR, basis)
WriteMPSH(outFile + '.MPSH.gz', options, DevGF, MPSHL + MPSHR, ev0)
WriteMPSH(outFile + '.MPSHL.gz', options, DevGF, MPSHL, ev0)
WriteMPSH(outFile + '.MPSHR.gz', options, DevGF, MPSHR, ev0)
CF.PrintMainFooter('pyTBT')
def calcGF(self,
ee,
kpoint,
ispin=0,
etaLead=0.0,
useSigNCfiles=False,
SpectralCutoff=0.0):
"Calculate GF etc at energy ee and 2d k-point"
nuo, nuoL, nuoR = self.nuo, self.nuoL, self.nuoR
nuo0, nuoL0, nuoR0 = self.nuo0, self.nuoL0, self.nuoR0
FoldedL, FoldedR = self.FoldedL, self.FoldedR
devSt, devEnd = self.DeviceOrbs[0], self.DeviceOrbs[1]
# Determine whether electrode self-energies should be k-sampled or not
try:
mesh = self.elecL.mesh # a mesh was attached
except:
mesh = False
# Calculate electrode self-energies
if mesh:
try:
self.SigAvg # Averaged self-energies exist
except:
self.SigAvg = [False, -1]
if self.SigAvg[0] == ee and self.SigAvg[1] == ispin:
# We have already the averaged self-energies
print 'NEGF: Reusing sampled electrode self-energies', mesh.Nk, mesh.type, 'for ispin= %i e= %f' % (
ispin, ee)
else:
# k-sampling performed over folded electrode self-energies
print 'NEGF: Sampling electrode self-energies', mesh.Nk, mesh.type, 'for ispin= %i e= %f' % (
ispin, ee)
self.calcSigLR(ee, mesh.k[0, :2], ispin, etaLead,
useSigNCfiles, SpectralCutoff)
AvgSigL = mesh.w[0, 0] * self.SigL
AvgSigR = mesh.w[0, 0] * self.SigR
for i in range(1, len(mesh.k)):
self.calcSigLR(ee, mesh.k[i, :2], ispin, etaLead,
useSigNCfiles, SpectralCutoff)
AvgSigL += mesh.w[0, i] * self.SigL
AvgSigR += mesh.w[0, i] * self.SigR
# We now simply continue with the averaged self-energies
self.SigL = AvgSigL
self.SigR = AvgSigR
self.SigAvg = [ee, ispin]
else:
# We sample k-points the usual way
self.calcSigLR(ee, kpoint, ispin, etaLead, useSigNCfiles)
# Ready to calculate Gr
self.setkpoint(kpoint, ispin)
eSmH = ee * self.S - self.H
if FoldedL:
eSmH[0:nuoL, 0:nuoL] = eSmH[0:nuoL, 0:nuoL] - self.SigL
else:
if self.Bulk:
eSmH[0:nuoL, 0:nuoL] = self.SigL # SGF^1
else:
eSmH[0:nuoL, 0:nuoL] = eSmH[0:nuoL, 0:nuoL] - self.SigL
if FoldedR:
eSmH[nuo - nuoR:nuo, nuo -
nuoR:nuo] = eSmH[nuo - nuoR:nuo, nuo - nuoR:nuo] - self.SigR
else:
if self.Bulk:
eSmH[nuo - nuoR:nuo, nuo - nuoR:nuo] = self.SigR # SGF^1
else:
eSmH[nuo - nuoR:nuo,
nuo - nuoR:nuo] = eSmH[nuo - nuoR:nuo,
nuo - nuoR:nuo] - self.SigR
self.Gr = LA.inv(eSmH)
self.Ga = MM.dagger(self.Gr)
# Calculate spectral functions
if SpectralCutoff > 0.0:
self.AL = MM.SpectralMatrix(MM.mm(self.Gr[:, 0:nuoL], self.GamL,
self.Ga[0:nuoL, :]),
cutoff=SpectralCutoff)
tmp = MM.mm(self.GamL, self.Gr[0:nuoL, :])
self.ALT = MM.SpectralMatrix(MM.mm(self.Ga[:, 0:nuoL], tmp),
cutoff=SpectralCutoff)
self.AR = MM.SpectralMatrix(MM.mm(self.Gr[:, nuo - nuoR:nuo],
self.GamR,
self.Ga[nuo - nuoR:nuo, :]),
cutoff=SpectralCutoff)
self.ARGLG = MM.mm(self.AR.L, self.AR.R[:, 0:nuoL], tmp)
self.A = self.AL + self.AR
# transmission matrix AL.GamR
self.TT = MM.mm(self.AL.R[:, nuo - nuoR:nuo], self.GamR,
self.AL.L[nuo - nuoR:nuo, :])
else:
self.AL = MM.mm(self.Gr[:, 0:nuoL], self.GamL, self.Ga[0:nuoL, :])
tmp = MM.mm(self.GamL, self.Gr[0:nuoL, :])
self.ALT = MM.mm(self.Ga[:, 0:nuoL], tmp)
self.AR = MM.mm(self.Gr[:, nuo - nuoR:nuo], self.GamR,
self.Ga[nuo - nuoR:nuo, :])
self.ARGLG = MM.mm(self.AR[:, 0:nuoL], tmp)
self.A = self.AL + self.AR
# transmission matrix AL.GamR
self.TT = MM.mm(self.AL[nuo - nuoR:nuo, nuo - nuoR:nuo], self.GamR)
print 'NEGF.calcGF: Shape of transmission matrix (TT):', self.TT.shape
print 'NEGF.calcGF: Energy and total transmission Tr[TT].real:', ee, N.trace(
self.TT).real
# Write also the Gammas in the full space of Gr/Ga/A
# (needed for the inelastic shot noise)
self.GammaL = N.zeros(self.Gr.shape, N.complex)
self.GammaL[0:nuoL, 0:nuoL] = self.GamL
self.GammaR = N.zeros(self.Gr.shape, N.complex)
self.GammaR[nuo - nuoR:nuo, nuo - nuoR:nuo] = self.GamR
def calcSigLR(self,
ee,
kpoint,
ispin=0,
etaLead=0.0,
useSigNCfiles=False,
SpectralCutoff=0.0):
"""
Calculate (folded) self-energy at energy ee and 2d k-point
Uses SpectralMatrix format for the spectralfunction matrices, see MiscMath, if cutoff>0.0
"""
nuoL, nuoR = self.nuoL, self.nuoR
nuo0, nuoL0, nuoR0 = self.nuo0, self.nuoL0, self.nuoR0
FoldedL, FoldedR = self.FoldedL, self.FoldedR
devSt, devEnd = self.DeviceOrbs[0], self.DeviceOrbs[1]
# Calculate Sigma without folding
self.setkpoint(kpoint, ispin)
SigL0 = self.elecL.getSig(ee,
kpoint,
left=True,
Bulk=self.Bulk,
ispin=ispin,
etaLead=etaLead,
useSigNCfiles=useSigNCfiles)
SigR0 = self.elecR.getSig(ee,
kpoint,
left=False,
Bulk=self.Bulk,
ispin=ispin,
etaLead=etaLead,
useSigNCfiles=useSigNCfiles)
if FoldedL:
# Fold down from nuoL0 to the device region
# A11 A12 g11 g12 I 0
# A21 A22 * g21 g22 = 0 I ->
# g22 = (A22-A21.A11^-1.A12)^-1 ->
# Sigma = A21.A11^-1.A12 (tau=A12)
devEndL = self.devEndL
# Do folding
eSmH = ee * self.S0 - self.H0
eSmHmS = eSmH[0:devEndL, 0:devEndL].copy()
if self.Bulk:
eSmHmS[0:nuoL0, 0:nuoL0] = SigL0 # SGF^1
else:
eSmHmS[0:nuoL0, 0:nuoL0] = eSmHmS[0:nuoL0, 0:nuoL0] - SigL0
tau = eSmHmS[0:devSt - 1, devSt - 1:devEndL].copy()
taud = eSmHmS[devSt - 1:devEndL, 0:devSt - 1].copy()
inv = LA.inv(eSmHmS[0:devSt - 1, 0:devSt - 1])
eSmHmS[devSt-1:devEndL, devSt-1:devEndL]=eSmHmS[devSt-1:devEndL, devSt-1:devEndL]-\
MM.mm(taud, inv, tau)
self.SigL = eSmH[devSt - 1:devEndL,
devSt - 1:devEndL] - eSmHmS[devSt - 1:devEndL,
devSt - 1:devEndL]
else:
self.SigL = SigL0
self.GamL = 1.0j * (self.SigL - MM.dagger(self.SigL))
if self.Bulk and not FoldedL:
# Reverse sign since SigL is really SGF^-1
self.GamL = -1.0 * self.GamL
AssertReal(N.diag(self.GamL), 'GamL')
if FoldedR:
# Fold down from nuoR0 to the device region
devStR = self.devStR
eSmH = ee * self.S0 - self.H0
eSmHmS = eSmH[devStR - 1:nuo0, devStR - 1:nuo0].copy()
tmpnuo = len(eSmHmS)
if self.Bulk:
eSmHmS[tmpnuo - nuoR0:tmpnuo,
tmpnuo - nuoR0:tmpnuo] = SigR0 # SGF^1
else:
eSmHmS[tmpnuo - nuoR0:tmpnuo, tmpnuo -
nuoR0:tmpnuo] = eSmHmS[tmpnuo - nuoR0:tmpnuo,
tmpnuo - nuoR0:tmpnuo] - SigR0
tau = eSmHmS[0:nuoR, nuoR:tmpnuo].copy()
taud = eSmHmS[nuoR:tmpnuo, 0:nuoR].copy()
inv = LA.inv(eSmHmS[nuoR:tmpnuo, nuoR:tmpnuo])
eSmHmS[0:nuoR,
0:nuoR] = eSmHmS[0:nuoR, 0:nuoR] - MM.mm(tau, inv, taud)
self.SigR = eSmH[devStR - 1:devEnd,
devStR - 1:devEnd] - eSmHmS[0:nuoR, 0:nuoR]
else:
self.SigR = SigR0
self.GamR = 1.0j * (self.SigR - MM.dagger(self.SigR))
if self.Bulk and not FoldedR:
# Reverse sign since SigR is really SGF^-1
self.GamR = -1.0 * self.GamR
AssertReal(N.diag(self.GamR), 'GamR')
def calcg0_old(self, ee, ispin=0, left=True):
"""
Only used if SciPy is not installed!
For the left surface Green's function (1 is surface layer, 0 is all the other atoms):
(E S00-H00 E S01-H01) (g00 g01) ( I 0 )
(E S10-H10 E S11-H11) * (g01 g11) = ( 0 I ) ->
call E S - H for t ...
t00 g01 + t01 g11 = 0 -> g01 = - t00^-1 t01 g11
t10 g01 + t11 g11 = I -> - t10 t00^-1 t01 g11 + t11 g11 = I ->
And we get the surface Green's function:
g11 = (t11 - t10 t00^-1 t01)^-1 with the right size of unitcell t00^-1 = g11!
g11 = (E S11 - H11 - (E S10 - H10) g11 (E S01 - H01))^-1
In the calculations H01^+ and S01^+ are used instead of S10 and H10.
(For complex energies (E S01 -H01)^+ is not (E S10 -H10) because the conjugate of the energy!!!!)
For the right surface greens function same but different order on the MM.daggers!
i.e., (E S - H - (E S01 - H01) gs (E S01^+ -H01^+)
Algorith: Lopez Sancho*2 J Phys F:Met Phys 15 (1985) 851
I'm still very suspicios of this algorithm ... but it works and is really quick!
The convergence is always checked against gs (E S - H - (E S01^+ - H01^+) gs (E S01 -H01) ) = I!
"""
H, S, H01, S01 = self.H[ispin, :, :], self.S, self.H01[
ispin, :, :], self.S01
alpha, beta = MM.dagger(H01) - ee * MM.dagger(S01), H01 - ee * S01
eps, epss = H.copy(), H.copy()
converged = False
iteration = 0
while not converged:
iteration += 1
oldeps, oldepss = eps.copy(), epss.copy()
oldalpha, oldbeta = alpha.copy(), beta.copy()
tmpa = LA.solve(ee * S - oldeps, oldalpha)
tmpb = LA.solve(ee * S - oldeps, oldbeta)
alpha, beta = MM.mm(oldalpha, tmpa), MM.mm(oldbeta, tmpb)
eps = oldeps + MM.mm(oldalpha, tmpb) + MM.mm(oldbeta, tmpa)
if left:
epss = oldepss + MM.mm(oldalpha, tmpb)
else:
epss = oldepss + MM.mm(oldbeta, tmpa)
LopezConvTest = N.max(abs(alpha) + abs(beta))
if LopezConvTest < 1.0e-40:
gs = LA.inv(ee * S - epss)
if left:
test = ee * S - H - MM.mm(
ee * MM.dagger(S01) - MM.dagger(H01), gs,
ee * S01 - H01)
else:
test = ee * S - H - MM.mm(
ee * S01 - H01, gs,
ee * MM.dagger(S01) - MM.dagger(H01))
myConvTest = N.max(
abs(
MM.mm(test, gs) -
N.identity((self.HS.nuo), N.complex)))
if myConvTest < VC.GetCheck("Lopez-Sancho"):
converged = True
if myConvTest > VC.GetCheck("Lopez-Sancho-warning"):
v = "RIGHT"
if left: v = "LEFT"
print "WARNING: Lopez-scheme not-so-well converged for " + v + " electrode at E = %.4f eV:" % ee, myConvTest
else:
VC.Check("Lopez-Sancho", myConvTest,
"Error: gs iteration {0}".format(iteration))
return gs
def main(options):
CF.CreatePipeOutput(options.DestDir + '/' + options.Logfile)
#VC.OptionsCheck(options,'Phonons')
CF.PrintMainHeader('Bandstructures', options)
try:
fdf = glob.glob(options.onlyTSdir + '/RUN.fdf')
TSrun = True
except:
fdf = glob.glob(options.FCwildcard +
'/RUN.fdf') # This should be made an input flag
TSrun = False
SCDM = Supercell_DynamicalMatrix(fdf, TSrun)
# Write high-symmetry path
WritePath(options.DestDir + '/symmetry-path', SCDM.Sym.path, options.steps)
# Write mesh
k1, k2, k3 = ast.literal_eval(options.mesh)
rvec = 2 * N.pi * N.array([SCDM.Sym.b1, SCDM.Sym.b2, SCDM.Sym.b3])
import Inelastica.physics.mesh as Kmesh
# Full mesh
kmesh = Kmesh.kmesh(2**k1,
2**k2,
2**k3,
meshtype=['LIN', 'LIN', 'LIN'],
invsymmetry=False)
WriteKpoints(options.DestDir + '/mesh_%ix%ix%i' % tuple(kmesh.Nk),
N.dot(kmesh.k, rvec))
# Mesh reduced by inversion symmetry
kmesh = Kmesh.kmesh(2**k1,
2**k2,
2**k3,
meshtype=['LIN', 'LIN', 'LIN'],
invsymmetry=True)
WriteKpoints(options.DestDir + '/mesh_%ix%ix%i_invsym' % tuple(kmesh.Nk),
N.dot(kmesh.k, rvec))
# Evaluate electron k-points
if options.kfile:
# Prepare Hamiltonian etc in Gamma for whole supercell
natoms = SIO.GetFDFlineWithDefault(fdf[0], 'NumberOfAtoms', int, -1,
'Error')
SCDM.PrepareGradients(options.onlySdir,
N.array([0., 0., 0.]),
1,
natoms,
AbsEref=False,
atype=N.complex,
TSrun=TSrun)
SCDM.nao = SCDM.h0.shape[-1]
SCDM.FirstOrb = SCDM.OrbIndx[0][0] # First atom = 1
SCDM.LastOrb = SCDM.OrbIndx[SCDM.Sym.basis.NN -
1][1] # Last atom = Sym.NN
SCDM.rednao = SCDM.LastOrb + 1 - SCDM.FirstOrb
# Read kpoints
kpts, dk, klabels, kticks = ReadKpoints(options.kfile)
if klabels:
# Only write ascii if labels exist
WriteKpoints(options.DestDir + '/kpoints', kpts, klabels)
# Prepare netcdf
ncfn = options.DestDir + '/Electrons.nc'
ncf = NC4.Dataset(ncfn, 'w')
# Grid
ncf.createDimension('gridpts', len(kpts))
ncf.createDimension('vector', 3)
grid = ncf.createVariable('grid', 'd', ('gridpts', 'vector'))
grid[:] = kpts
grid.units = '1/Angstrom'
# Geometry
ncf.createDimension('atoms', SCDM.Sym.basis.NN)
xyz = ncf.createVariable('xyz', 'd', ('atoms', 'vector'))
xyz[:] = SCDM.Sym.basis.xyz
xyz.units = 'Angstrom'
pbc = ncf.createVariable('pbc', 'd', ('vector', 'vector'))
pbc.units = 'Angstrom'
pbc[:] = [SCDM.Sym.a1, SCDM.Sym.a2, SCDM.Sym.a3]
rvec1 = ncf.createVariable('rvec', 'd', ('vector', 'vector'))
rvec1.units = '1/Angstrom (incl. factor 2pi)'
rvec1[:] = rvec
ncf.sync()
# Loop over kpoints
for i, k in enumerate(kpts):
if i < 100: # Print only for the first 100 points
ev, evec = SCDM.ComputeElectronStates(k,
verbose=True,
TSrun=TSrun)
else:
ev, evec = SCDM.ComputeElectronStates(k,
verbose=False,
TSrun=TSrun)
# otherwise something simple
if i % 100 == 0:
print '%i out of %i k-points computed' % (i, len(kpts))
if i == 0:
ncf.createDimension('nspin', SCDM.nspin)
ncf.createDimension('orbs', SCDM.rednao)
if options.nbands and options.nbands < SCDM.rednao:
nbands = options.nbands
else:
nbands = SCDM.rednao
ncf.createDimension('bands', nbands)
evals = ncf.createVariable('eigenvalues', 'd',
('gridpts', 'nspin', 'bands'))
evals.units = 'eV'
evecsRe = ncf.createVariable(
'eigenvectors.re', 'd',
('gridpts', 'nspin', 'orbs', 'bands'))
evecsIm = ncf.createVariable(
'eigenvectors.im', 'd',
('gridpts', 'nspin', 'orbs', 'bands'))
# Check eigenvectors
print 'SupercellPhonons: Checking eigenvectors at', k
for j in range(SCDM.nspin):
ev2 = N.diagonal(
MM.mm(MM.dagger(evec[j]), SCDM.h0_k[j], evec[j]))
print ' ... spin %i: Allclose=' % j, N.allclose(ev[j],
ev2,
atol=1e-5,
rtol=1e-3)
ncf.sync()
# Write to NetCDF
evals[i, :] = ev[:, :nbands]
evecsRe[i, :] = evec[:, :, :nbands].real
evecsIm[i, :] = evec[:, :, :nbands].imag
ncf.sync()
# Include basis orbitals in netcdf file
if SCDM.Sym.basis.NN == len(SCDM.OrbIndx):
lasto = N.zeros(SCDM.Sym.basis.NN + 1, N.float)
lasto[:SCDM.Sym.basis.NN] = SCDM.OrbIndx[:SCDM.Sym.basis.NN, 0]
lasto[SCDM.Sym.basis.NN] = SCDM.OrbIndx[SCDM.Sym.basis.NN - 1,
1] + 1
else:
lasto = SCDM.OrbIndx[:SCDM.Sym.basis.NN + 1, 0]
orbbasis = SIO.BuildBasis(fdf[0], 1, SCDM.Sym.basis.NN, lasto)
# Note that the above basis is for the geometry with an atom FC-moved in z.
#print dir(orbbasis)
#print orbbasis.xyz # Hence, this is not the correct geometry of the basis atoms!
center = ncf.createVariable('orbcenter', 'i', ('orbs', ))
center[:] = N.array(orbbasis.ii - 1, dtype='int32')
center.description = 'Atom index (counting from 0) of the orbital center'
nn = ncf.createVariable('N', 'i', ('orbs', ))
nn[:] = N.array(orbbasis.N, dtype='int32')
ll = ncf.createVariable('L', 'i', ('orbs', ))
ll[:] = N.array(orbbasis.L, dtype='int32')
mm = ncf.createVariable('M', 'i', ('orbs', ))
mm[:] = N.array(orbbasis.M, dtype='int32')
# Cutoff radius and delta
Rc = ncf.createVariable('Rc', 'd', ('orbs', ))
Rc[:] = orbbasis.coff
Rc.units = 'Angstrom'
delta = ncf.createVariable('delta', 'd', ('orbs', ))
delta[:] = orbbasis.delta
delta.units = 'Angstrom'
# Radial components of the orbitals
ntb = len(orbbasis.orb[0])
ncf.createDimension('ntb', ntb)
rii = ncf.createVariable('rii', 'd', ('orbs', 'ntb'))
rii[:] = N.outer(orbbasis.delta, N.arange(ntb))
rii.units = 'Angstrom'
radialfct = ncf.createVariable('radialfct', 'd', ('orbs', 'ntb'))
radialfct[:] = orbbasis.orb
# Sort eigenvalues to connect crossing bands?
if options.sorting:
for i in range(SCDM.nspin):
evals[:, i, :] = SortBands(evals[:, i, :])
# Produce nice plots if labels exist
if klabels:
if SCDM.nspin == 1:
PlotElectronBands(options.DestDir + '/Electrons.agr', dk,
evals[:, 0, :], kticks)
elif SCDM.nspin == 2:
PlotElectronBands(options.DestDir + '/Electrons.UP.agr', dk,
evals[:, 0, :], kticks)
PlotElectronBands(options.DestDir + '/Electrons.DOWN.agr', dk,
evals[:, 1, :], kticks)
ncf.close()
if TSrun: # only electronic calculation
return SCDM.Sym.path
# Compute phonon eigenvalues
if options.qfile:
SCDM.SymmetrizeFC(options.radius)
SCDM.SetMasses()
qpts, dq, qlabels, qticks = ReadKpoints(options.qfile)
if qlabels:
# Only write ascii if labels exist
WriteKpoints(options.DestDir + '/qpoints', qpts, qlabels)
# Prepare netcdf
ncfn = options.DestDir + '/Phonons.nc'
ncf = NC4.Dataset(ncfn, 'w')
# Grid
ncf.createDimension('gridpts', len(qpts))
ncf.createDimension('vector', 3)
grid = ncf.createVariable('grid', 'd', ('gridpts', 'vector'))
grid[:] = qpts
grid.units = '1/Angstrom'
# Geometry
ncf.createDimension('atoms', SCDM.Sym.basis.NN)
xyz = ncf.createVariable('xyz', 'd', ('atoms', 'vector'))
xyz[:] = SCDM.Sym.basis.xyz
xyz.units = 'Angstrom'
pbc = ncf.createVariable('pbc', 'd', ('vector', 'vector'))
pbc.units = 'Angstrom'
pbc[:] = [SCDM.Sym.a1, SCDM.Sym.a2, SCDM.Sym.a3]
rvec1 = ncf.createVariable('rvec', 'd', ('vector', 'vector'))
rvec1.units = '1/Angstrom (incl. factor 2pi)'
rvec1[:] = rvec
ncf.sync()
# Loop over q
for i, q in enumerate(qpts):
if i < 100: # Print only for the first 100 points
hw, U = SCDM.ComputePhononModes_q(q, verbose=True)
else:
hw, U = SCDM.ComputePhononModes_q(q, verbose=False)
# otherwise something simple
if i % 100 == 0:
print '%i out of %i q-points computed' % (i, len(qpts))
if i == 0:
ncf.createDimension('bands', len(hw))
ncf.createDimension('displ', len(hw))
evals = ncf.createVariable('eigenvalues', 'd',
('gridpts', 'bands'))
evals.units = 'eV'
evecsRe = ncf.createVariable('eigenvectors.re', 'd',
('gridpts', 'bands', 'displ'))
evecsIm = ncf.createVariable('eigenvectors.im', 'd',
('gridpts', 'bands', 'displ'))
# Check eigenvectors
print 'SupercellPhonons.Checking eigenvectors at', q
tmp = MM.mm(N.conjugate(U), SCDM.FCtilde, N.transpose(U))
const = PC.hbar2SI * (1e20 / (PC.eV2Joule * PC.amu2kg))**0.5
hw2 = const * N.diagonal(tmp)**0.5 # Units in eV
print ' ... Allclose=', N.allclose(hw,
N.absolute(hw2),
atol=1e-5,
rtol=1e-3)
ncf.sync()
evals[i] = hw
evecsRe[i] = U.real
evecsIm[i] = U.imag
ncf.sync()
# Sort eigenvalues to connect crossing bands?
if options.sorting:
evals = SortBands(evals)
# Produce nice plots if labels exist
if qlabels:
PlotPhononBands(options.DestDir + '/Phonons.agr', dq,
N.array(evals[:]), qticks)
ncf.close()
# Compute e-ph couplings
if options.kfile and options.qfile:
SCDM.ReadGradients(AbsEref=False)
ncf = NC4.Dataset(options.DestDir + '/EPH.nc', 'w')
ncf.createDimension('kpts', len(kpts))
ncf.createDimension('qpts', len(qpts))
ncf.createDimension('modes', len(hw))
ncf.createDimension('nspin', SCDM.nspin)
ncf.createDimension('bands', SCDM.rednao)
ncf.createDimension('vector', 3)
kgrid = ncf.createVariable('kpts', 'd', ('kpts', 'vector'))
kgrid[:] = kpts
qgrid = ncf.createVariable('qpts', 'd', ('qpts', 'vector'))
qgrid[:] = qpts
evalfkq = ncf.createVariable('evalfkq', 'd',
('kpts', 'qpts', 'nspin', 'bands'))
# First (second) band index n (n') is the initial (final) state, i.e.,
# Mkq(k,q,mode,spin,n,n') := < n',k+q | dV_q(mode) | n,k >
MkqAbs = ncf.createVariable(
'Mkqabs', 'd',
('kpts', 'qpts', 'modes', 'nspin', 'bands', 'bands'))
GkqAbs = ncf.createVariable(
'Gkqabs', 'd',
('kpts', 'qpts', 'modes', 'nspin', 'bands', 'bands'))
ncf.sync()
# Loop over k-points
for i, k in enumerate(kpts):
kpts[i] = k
# Compute initial electronic states
evi, eveci = SCDM.ComputeElectronStates(k, verbose=True)
# Loop over q-points
for j, q in enumerate(qpts):
# Compute phonon modes
hw, U = SCDM.ComputePhononModes_q(q, verbose=True)
# Compute final electronic states
evf, evecf = SCDM.ComputeElectronStates(k + q, verbose=True)
evalfkq[i, j, :] = evf
# Compute electron-phonon couplings
m, g = SCDM.ComputeEPHcouplings_kq(
k, q) # (modes,nspin,bands,bands)
# Data to file
# M (modes,spin,i,l) = m(modes,k,j) init(i,j) final(k,l)
# 0 1 2 0,1 0 1
# ^-------^
# ^----------------------^
for ispin in range(SCDM.nspin):
evecfd = MM.dagger(evecf[ispin]) # (bands,bands)
M = N.tensordot(N.tensordot(m[:, ispin],
eveci[ispin],
axes=[2, 0]),
evecfd,
axes=[1, 1])
G = N.tensordot(N.tensordot(g[:, ispin],
eveci[ispin],
axes=[2, 0]),
evecfd,
axes=[1, 1])
MkqAbs[i, j, :, ispin] = N.absolute(M)
GkqAbs[i, j, :, ispin] = N.absolute(G)
ncf.sync()
ncf.close()
return SCDM.Sym.path