mirror of
https://github.com/triqs/dft_tools
synced 2024-06-02 11:25:29 +02:00
[transport] more minor changes
This commit is contained in:
Priyanka Seth
parent
28d1de87a1
commit
f24913b8a7
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@ -368,7 +368,7 @@ class Wien2kConverter(ConverterTools):
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del ar
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def convert_transport_input(self, spinbl=['']):
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def convert_transport_input(self):
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"""
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Reads the input files necessary for transport calculations
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and stores the data in the HDFfile
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@ -388,19 +388,26 @@ class Wien2kConverter(ConverterTools):
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# Read relevant data from .pmat file
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############################################
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vk = [[] for sp in spinbl]
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kp = [[] for sp in spinbl]
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if (SP == 0 or SO == 1):
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files = [self.vel_file]
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elif SP == 1:
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files = [self.vel_file+'up', self.vel_file+'dn']
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else: # SO and SP can't both be 1
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assert 0, "convert_transport_input: reading velocity file error! Check SP and SO!"
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vk = [[] for f in files]
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kp = [[] for f in files]
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bandwin_opt = []
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for isp, sp in enumerate(spinbl):
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for isp, f in enumerate(files):
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bandwin_opt_isp = []
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if not (os.path.exists(self.vel_file + sp)) : raise IOError, "File %s does not exist" %self.vel_file+sp
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print "Reading input from %s..."%self.vel_file+sp
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if not os.path.exists(f) : raise IOError, "File %s does not exist" %f
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print "Reading input from %s..."%f
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with open(self.vel_file + sp) as f:
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with open(f) as R:
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while 1:
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try:
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s = f.readline()
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s = R.readline()
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if (s == ''):
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break
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except:
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@ -410,12 +417,12 @@ class Wien2kConverter(ConverterTools):
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bandwin_opt_isp.append((nu1,nu2))
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dim = nu2 - nu1 +1
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v_xyz = numpy.zeros((dim,dim,3), dtype = complex)
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temp = f.readline().strip().split()
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temp = R.readline().strip().split()
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kp[isp].append(numpy.array([float(t) for t in temp[0:3]]))
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for nu_i in xrange(dim):
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for nu_j in xrange(nu_i, dim):
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for i in xrange(3):
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s = f.readline().strip("\n ()").split(',')
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s = R.readline().strip("\n ()").split(',')
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v_xyz[nu_i][nu_j][i] = float(s[0]) + float(s[1])*1j
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if (nu_i != nu_j):
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v_xyz[nu_j][nu_i][i] = v_xyz[nu_i][nu_j][i].conjugate()
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@ -438,7 +445,6 @@ class Wien2kConverter(ConverterTools):
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try:
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f.readline() #title
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temp = f.readline() #lattice
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#latticetype = temp[0:10].split()[0]
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latticetype = temp.split()[0]
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f.readline()
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temp = f.readline().strip().split() # lattice constants
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@ -525,8 +531,8 @@ class Wien2kConverter(ConverterTools):
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ar = HDFArchive(self.hdf_file, 'a')
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if not (self.transp_subgrp in ar): ar.create_group(self.transp_subgrp)
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# The subgroup containing the data. If it does not exist, it is created. If it exists, the data is overwritten!!!
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things_to_save = ['bandwin_opt', 'kp', 'vk', 'latticetype', 'latticeconstants', 'latticeangles', 'nsymm', 'symmcartesian',
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'taucartesian', 'bandwin']
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things_to_save = ['bandwin', 'bandwin_opt', 'kp', 'vk', 'latticetype', 'latticeconstants', 'latticeangles', 'nsymm', 'symmcartesian',
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'taucartesian']
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for it in things_to_save: ar[self.transp_subgrp][it] = locals()[it]
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del ar
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@ -610,10 +610,10 @@ class SumkDFTTools(SumkDFT):
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ik = 0
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bln = self.spin_block_names[self.SO]
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spn = self.spin_block_names[self.SO]
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ntoi = self.spin_names_to_ind[self.SO]
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S = BlockGf(name_block_generator=[(bln[isp], GfReFreq(indices=range(self.n_orbitals[ik][isp]), window=(self.omega[0], self.omega[-1]), n_points = n_om))
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G_w = BlockGf(name_block_generator=[(spn[isp], GfReFreq(indices=range(self.n_orbitals[ik][isp]), window=(self.omega[0], self.omega[-1]), n_points = n_om))
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for isp in range(n_inequiv_spin_blocks) ], make_copies=False)
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mupat = [numpy.identity(self.n_orbitals[ik][isp], numpy.complex_) * mu for isp in range(n_inequiv_spin_blocks)] # construct mupat
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Annkw = [numpy.zeros((self.n_orbitals[ik][isp], self.n_orbitals[ik][isp], n_om), dtype=numpy.complex_) for isp in range(n_inequiv_spin_blocks)]
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@ -623,7 +623,7 @@ class SumkDFTTools(SumkDFT):
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unchangedsize = all([ self.n_orbitals[ik][isp] == mupat[isp].shape[0] for isp in range(n_inequiv_spin_blocks)])
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if not unchangedsize:
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# recontruct green functions.
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S = BlockGf(name_block_generator=[(bln[isp], GfReFreq(indices=range(self.n_orbitals[ik][isp]), window = (self.omega[0], self.omega[-1]), n_points = n_om))
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G_w = BlockGf(name_block_generator=[(spn[isp], GfReFreq(indices=range(self.n_orbitals[ik][isp]), window = (self.omega[0], self.omega[-1]), n_points = n_om))
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for isp in range(n_inequiv_spin_blocks) ], make_copies=False)
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# construct mupat
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mupat = [numpy.identity(self.n_orbitals[ik][isp], numpy.complex_) * mu for isp in range(n_inequiv_spin_blocks)]
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@ -631,32 +631,30 @@ class SumkDFTTools(SumkDFT):
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Annkw = [numpy.zeros((self.n_orbitals[ik][isp], self.n_orbitals[ik][isp], n_om), dtype=numpy.complex_) for isp in range(n_inequiv_spin_blocks)]
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# get lattice green function
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S << 1*Omega + 1j*broadening
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G_w << 1*Omega + 1j*broadening
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MS = copy.deepcopy(mupat)
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for ibl in range(n_inequiv_spin_blocks):
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ind = ntoi[bln[ibl]]
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ind = ntoi[spn[ibl]]
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n_orb = self.n_orbitals[ik][ibl]
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MS[ibl] = self.hopping[ik,ind,0:n_orb,0:n_orb].real - mupat[ibl]
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S -= MS
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G_w -= MS
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if (with_Sigma == True):
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tmp = S.copy() # init temporary storage
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tmp = G_w.copy() # init temporary storage
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# form self energy from impurity self energy and double counting term.
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sigma_minus_dc = self.add_dc(iw_or_w="w")
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# substract self energy
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for icrsh in xrange(self.n_corr_shells):
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for icrsh in range(self.n_corr_shells):
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for sig, gf in tmp: tmp[sig] << self.upfold(ik, icrsh, sig, sigma_minus_dc[icrsh][sig], gf)
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S -= tmp
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G_w -= tmp
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S.invert()
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G_w.invert()
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for isp in range(n_inequiv_spin_blocks):
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Annkw[isp].real = -copy.deepcopy(S[self.spin_block_names[self.SO][isp]].data.swapaxes(0,1).swapaxes(1,2)).imag / numpy.pi
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Annkw[isp].real = -copy.deepcopy(G_w[self.spin_block_names[self.SO][isp]].data.swapaxes(0,1).swapaxes(1,2)).imag / numpy.pi
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for isp in range(n_inequiv_spin_blocks):
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if(ik%100==0):
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print "ik,isp", ik, isp
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kvel = velocities[isp][ik]
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Pwtem = numpy.zeros((len(dir_list), len(Om_mesh_ex), n_om), dtype=numpy.float_)
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@ -671,8 +669,8 @@ class SumkDFTTools(SumkDFT):
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for Rmat in self.symmcartesian:
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# get new velocity.
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Rkvel = copy.deepcopy(kvel)
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for vnb1 in xrange(self.bandwin_opt[isp][ik, 1] - self.bandwin_opt[isp][ik, 0] + 1):
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for vnb2 in xrange(self.bandwin_opt[isp][ik, 1] - self.bandwin_opt[isp][ik, 0] + 1):
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for vnb1 in range(self.bandwin_opt[isp][ik, 1] - self.bandwin_opt[isp][ik, 0] + 1):
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for vnb2 in range(self.bandwin_opt[isp][ik, 1] - self.bandwin_opt[isp][ik, 0] + 1):
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Rkvel[vnb1][vnb2][:] = numpy.dot(Rmat, Rkvel[vnb1][vnb2][:])
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ipw = 0
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for (ir, ic) in dir_list:
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@ -722,18 +720,18 @@ class SumkDFTTools(SumkDFT):
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# if Om_meshr contains multiple entries with w=0, A1 is overwritten!
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q_0 = True
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A1 = numpy.zeros((n_direction,), dtype=numpy.float_)
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for im in xrange(n_direction):
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for idir in range(n_direction):
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for iw in xrange(n_w):
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A0[im, iq] += beta * self.Pw_optic[im, iq, iw] * self.fermi_dis(omegaT[iw]) * self.fermi_dis(-omegaT[iw])
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A1[im] += beta * self.Pw_optic[im, iq, iw] * self.fermi_dis(omegaT[iw]) * self.fermi_dis(-omegaT[iw]) * numpy.float(omegaT[iw])
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self.seebeck[im] = -A1[im] / A0[im, iq]
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print "A0", A0[im, iq] *d_omega/beta
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print "A1", A1[im] *d_omega/beta
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A0[idir, iq] += beta * self.Pw_optic[idir, iq, iw] * self.fermi_dis(omegaT[iw]) * self.fermi_dis(-omegaT[iw])
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A1[idir] += beta * self.Pw_optic[idir, iq, iw] * self.fermi_dis(omegaT[iw]) * self.fermi_dis(-omegaT[iw]) * numpy.float(omegaT[iw])
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self.seebeck[idir] = -A1[idir] / A0[idir, iq]
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print "A0", A0[idir, iq] *d_omega/beta
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print "A1", A1[idir] *d_omega/beta
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# treat q ~= 0, calculate optical conductivity
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else:
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for im in xrange(n_direction):
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for idir in range(n_direction):
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for iw in xrange(n_w):
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A0[im, iq] += self.Pw_optic[im, iq, iw] * (self.fermi_dis(omegaT[iw]) - self.fermi_dis(omegaT[iw] + self.Om_meshr[iq] * beta)) / self.Om_meshr[iq]
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A0[idir, iq] += self.Pw_optic[idir, iq, iw] * (self.fermi_dis(omegaT[iw]) - self.fermi_dis(omegaT[iw] + self.Om_meshr[iq] * beta)) / self.Om_meshr[iq]
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A0 *= d_omega
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#cond = beta * self.tdintegral(beta, 0)[index]
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@ -743,7 +741,7 @@ class SumkDFTTools(SumkDFT):
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self.seebeck *= 86.17
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# print
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for im in xrange(n_direction):
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for im in range(n_direction):
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for iq in xrange(n_q):
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print "Conductivity in direction %s for Om_mesh %d %.4f x 10^4 Ohm^-1 cm^-1" % (self.dir_list[im], iq, self.optic_cond[im, iq])
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print "Resistivity in direction %s for Om_mesh %d %.4f x 10^-4 Ohm cm" % (self.dir_list[im], iq, 1.0 / self.optic_cond[im, iq])
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@ -751,17 +749,6 @@ class SumkDFTTools(SumkDFT):
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print "Seebeck in direction %s for q = 0 %.4f x 10^(-6) V/K" % (self.dir_list[im], self.seebeck[im])
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# ar = HDFArchive(self.hdf_file, 'a')
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# if not (res_subgrp in ar): ar.create_group(res_subgrp)
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# things_to_save = ['seebeck', 'optic_cond']
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# for it in things_to_save: ar[res_subgrp][it] = locals()[it]
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# ar[res_subgrp]['seebeck'] = seebeck
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# ar[res_subgrp]['optic_cond'] = optic_cond
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# del ar
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# return optic_cond, seebeck
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def fermi_dis(self, x):
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return 1.0/(numpy.exp(x)+1)
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