user_input = raw_input('Enter the number of random Q-points you have\n')
try:
nbQ = int(user_input)
except ValueError:
raise Exception('The value you enter is not an integer!')
# Get the path of the DDB files from user
user_input = raw_input(
'Enter the name of the %s DDB files separated by a space\n' % nbQ)
if len(user_input.split()) != nbQ:
raise Exception("You sould provide %s DDB files" % nbQ)
else:
DDB_files = user_input.split()
# Test if the first file is at the Gamma point
DDBtmp = system(directory='.', filename=DDB_files[0])
if N.allclose(DDBtmp.iqpt, [0.0, 0.0, 0.0]) == False:
raise Exception('The first Q-point is not Gamma!')
# Choose a k-point in the list below:
print 'Choose a k-point number in the list below for A_nk(omega,T)\n'
for ii in N.arange(DDBtmp.nkpt):
print '%s) %s' % (ii, DDBtmp.kpt[ii, :])
user_input = raw_input('Enter the number of the k-point you want to analyse\n')
try:
kpt = N.int(user_input)
except ValueError:
raise Exception('The value you enter is not an integer!')
# Take the EIG at Gamma
user_input = raw_input(
_____ _ _ ______ _____ ____ _____
| __ \| | | | | ____| __ \ | _ \ / ____|
| |__) | | ___ | |_ ______| |__ | |__) |_____| |_) | (___
| ___/| |/ _ \| __|______| __| | ___/______| _ < \___ \
| | | | (_) | |_ | |____| | | |_) |____) |
|_| |_|\___/ \__| |______|_| |____/|_____/
"""
print """
This script allows you to plot an electronic bandstructure from en _EP.nc
file. If you computed the file including lifetime you can also plot
"fat-band".
"""
# Read the input file
user_input = raw_input('Enter name of the _EP.nc file\n')
EP_file = user_input.strip()
EP = system(directory='.', filename=EP_file)
gprimd = inv(EP.rprimd)
full_kpt = N.matrix(EP.kpt) * gprimd
#print full_kpt
special = find_special_kpt(EP.kpt)
print "The special k-points are:"
for ikpt in N.arange(len(special.special_kpoints)):
print str(special.special_kpoints[ikpt])
user_input = raw_input('Enter the name of the ' +
str(len(special.special_kpoints)) +
' special k-points \n')
special_name = user_input.split()
def FanDDW(arguments):
wtq,eigq_files,DDB_files,EIGR2D_files,FAN_files = arguments
DDB = system()
FANterm = system()
EIGR2D = system()
eigq = system()
DDB.__init__(directory='.',filename=DDB_files)
tot_corr = N.zeros((len(freq)),dtype=complex)
self_energy = N.zeros((len(freq)),dtype=complex)
spectral = N.zeros((len(freq)))
# Calcul of gprimd from rprimd
rprimd = DDB.rprim*DDB.acell
gprimd = N.linalg.inv(N.matrix(rprimd))
# Transform from 2nd-order matrix (non-cartesian coordinates,
# masses not included, asr not included ) from DDB to
# dynamical matrix, in cartesian coordinates, asr not imposed.
IFC_cart = N.zeros((3,DDB.natom,3,DDB.natom),dtype=complex)
for ii in N.arange(DDB.natom):
for jj in N.arange(DDB.natom):
for dir1 in N.arange(3):
for dir2 in N.arange(3):
for dir3 in N.arange(3):
for dir4 in N.arange(3):
IFC_cart[dir1,ii,dir2,jj] += gprimd[dir1,dir3]*DDB.IFC[dir3,ii,dir4,jj] \
*gprimd[dir2,dir4]
# Reduce the 4 dimensional IFC_cart matrice to 2 dimensional Dynamical matrice.
ipert1 = 0
Dyn_mat = N.zeros((3*DDB.natom,3*DDB.natom),dtype=complex)
while ipert1 < 3*DDB.natom:
for ii in N.arange(DDB.natom):
for dir1 in N.arange(3):
ipert2 = 0
while ipert2 < 3*DDB.natom:
for jj in N.arange(DDB.natom):
for dir2 in N.arange(3):
Dyn_mat[ipert1,ipert2] = IFC_cart[dir1,ii,dir2,jj]
ipert2 += 1
ipert1 += 1
# Hermitianize the dynamical matrix
dynmat = N.matrix(Dyn_mat)
dynmat = 0.5*(dynmat + dynmat.transpose().conjugate())
# Solve the eigenvalue problem with linear algebra (Diagonalize the matrix)
[eigval,eigvect]=N.linalg.eigh(Dyn_mat)
# Orthonormality relation
eigvect = (eigvect)*N.sqrt(5.4857990965007152E-4/float(DDB.amu[0]))
# Phonon frequency (5.4857990946E-4 = 1 au of electron mass)
omega = N.sqrt((eigval*5.4857990965007152E-4)/float(DDB.amu[0]))
# Now read the EIGq, EIGR2D and FAN
eigq.__init__(directory='.',filename=eigq_files)
EIGR2D.__init__(directory='.',filename=EIGR2D_files)
FANterm.__init__(directory='.',filename=FAN_files)
# Compute the displacement = eigenvectors of the DDB.
# Due to metric problem in reduce coordinate we have to work in cartesian
# but then go back to reduce because our EIGR2D matrix elements are in reduced coord.
displ_FAN = N.zeros((3,3),dtype=complex)
displ_DDW = N.zeros((3,3),dtype=complex)
fan_add = N.zeros((len(freq)),dtype=complex)
fan_corr = N.zeros((),dtype=complex)
ddw_corr = N.zeros((),dtype=complex)
for imode in N.arange(3*EIGR2D.natom): #Loop on perturbation (6 for 2 atoms)
if omega[imode].real > tol6:
for iatom1 in N.arange(EIGR2D.natom):
for iatom2 in N.arange(EIGR2D.natom):
for idir1 in N.arange(0,3):
for idir2 in N.arange(0,3):
displ_FAN[idir1,idir2] = eigvect[3*iatom2+idir2,imode].conj()\
*eigvect[3*iatom1+idir1,imode]/(2.0*omega[imode].real)
displ_DDW[idir1,idir2] = (eigvect[3*iatom2+idir2,imode].conj()\
*eigvect[3*iatom2+idir1,imode]+eigvect[3*iatom1+idir2,imode].conj()\
*eigvect[3*iatom1+idir1,imode])/(4.0*omega[imode].real)
# Now switch to reduced coordinates in 2 steps (more efficient)
tmp_displ_FAN = N.zeros((3,3),dtype=complex)
tmp_displ_DDW = N.zeros((3,3),dtype=complex)
for idir1 in N.arange(3):
for idir2 in N.arange(3):
tmp_displ_FAN[:,idir1] = tmp_displ_FAN[:,idir1]+displ_FAN[:,idir2]*gprimd[idir2,idir1]
tmp_displ_DDW[:,idir1] = tmp_displ_DDW[:,idir1]+displ_DDW[:,idir2]*gprimd[idir2,idir1]
displ_red_FAN = N.zeros((3,3),dtype=complex)
displ_red_DDW = N.zeros((3,3),dtype=complex)
for idir1 in N.arange(3):
for idir2 in N.arange(3):
displ_red_FAN[idir1,:] = displ_red_FAN[idir1,:] + tmp_displ_FAN[idir2,:]*gprimd[idir2,idir1]
displ_red_DDW[idir1,:] = displ_red_DDW[idir1,:] + tmp_displ_DDW[idir2,:]*gprimd[idir2,idir1]
# Now compute the T=0 shift due to this q point
for idir1 in N.arange(3):
for idir2 in N.arange(3):
fan_corr += EIGR2D.EIG2D[kpt,band-1,idir1,iatom1,idir2,iatom2]*\
displ_red_FAN[idir1,idir2]
ddw_corr += ddw_save[idir1,iatom1,idir2,iatom2]*\
displ_red_DDW[idir1,idir2]
if temperature < tol6:
bose = 0
else:
bose = 1.0/(N.exp(omega[imode].real/(kb_HaK*temperature))-1)
fan_corr = fan_corr*(2*bose+1.0)
ddw_corr = ddw_corr*(2*bose+1.0)
for jband in N.arange(EIGR2D.nband):
index = 0
for ifreq in freq:
delta_E = ifreq - eigq.EIG[0,ikpt,jband] + smearing*1j
fan_add[index] = fan_add[index] + FANterm.FAN[kpt,band-1,imode,jband]*(\
(bose+0.5)*(2*delta_E/(delta_E**2-(omega[imode].real)**2)) \
- (1-EIGR2D.occ[iband])*(omega[imode].real/(delta_E**2-(omega[imode].real)**2))\
-(bose+0.5)*2/delta_E)/(2.0*omega[imode].real)
index += 1
tot_corr[:] = (fan_corr+ddw_corr+fan_add[:])*wtq
return tot_corr
try:
nbQ = int(user_input)
except ValueError:
raise Exception('The value you enter is not an integer!')
# Get the path of the DDB files from user
DDB_files = []
for ii in N.arange(nbQ):
user_input = raw_input('Enter the name of the %s DDB file\n' %ii)
if len(user_input.split()) != 1:
raise Exception("You should provide only 1 file")
else: # Append and TRIM the input string with STRIP
DDB_files.append(user_input.strip(' \t\n\r'))
# Test if the first file is at the Gamma point
DDBtmp = system(directory='.',filename=DDB_files[0])
if N.allclose(DDBtmp.iqpt,[0.0,0.0,0.0]) == False:
raise Exception('The first Q-point is not Gamma!')
# Get the path of the eigq files from user
eigq_files = []
for ii in N.arange(nbQ):
user_input = raw_input('Enter the name of the %s eigq file\n' %ii)
if len(user_input.split()) != 1:
raise Exception("You should provide only 1 file")
else:
eigq_files.append(user_input.strip(' \t\n\r'))
# Get the path of the EIGR2D files from user
EIGR2D_files = []
for ii in N.arange(nbQ):
# Get the nb of random Q-points from user
user_input = raw_input('Enter the number of random Q-points you have\n')
try:
nbQ = int(user_input)
except ValueError:
raise Exception('The value you enter is not an integer!')
# Get the path of the DDB files from user
user_input = raw_input('Enter the name of the %s DDB files separated by a space\n' %nbQ)
if len(user_input.split()) != nbQ:
raise Exception("You sould provide %s DDB files" %nbQ)
else:
DDB_files = user_input.split()
# Test if the first file is at the Gamma point
DDBtmp = system(directory='.',filename=DDB_files[0])
if N.allclose(DDBtmp.iqpt,[0.0,0.0,0.0]) == False:
raise Exception('The first Q-point is not Gamma!')
# Choose a k-point in the list below:
print 'Choose a k-point number in the list below for A_nk(omega,T)\n'
for ii in N.arange(DDBtmp.nkpt):
print '%s) %s' % (ii,DDBtmp.kpt[ii,:])
user_input = raw_input('Enter the number of the k-point you want to analyse\n')
try:
kpt = N.int(user_input)
except ValueError:
raise Exception('The value you enter is not an integer!')
# Get the path of the eigq files from user
user_input = raw_input('Enter the name of the %s eigq files separated by a space\n' %nbQ)
