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https://github.com/triqs/dft_tools
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[transport] Case Sigma=0 included (LDA_only)
Some other minor corrections.
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@ -436,10 +436,7 @@ class TransportEtOptic(SumkLDATools):
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bln = self.block_names[self.SO]
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bln = self.block_names[self.SO]
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ntoi = self.names_to_ind[self.SO]
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ntoi = self.names_to_ind[self.SO]
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S = BlockGf(name_block_generator=[(bln[isp], GfReFreq(indices=range(self.n_orbitals[ik][isp]),
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S = BlockGf(name_block_generator=[(bln[isp], GfReFreq(indices=range(self.n_orbitals[ik][isp]), mesh=self.Sigma_imp[0].mesh)) for isp in range(self.Nspinblocs) ], make_copies=False)
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mesh=self.Sigma_imp[0].mesh))
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for isp in range(self.Nspinblocs) ],
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make_copies=False)
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mupat = [numpy.identity(self.n_orbitals[ik][isp], numpy.complex_) * mu for isp in range(self.Nspinblocs)] # construct mupat
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mupat = [numpy.identity(self.n_orbitals[ik][isp], numpy.complex_) * mu for isp in range(self.Nspinblocs)] # 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(self.Nspinblocs)]
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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(self.Nspinblocs)]
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@ -448,43 +445,40 @@ class TransportEtOptic(SumkLDATools):
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unchangesize = all([ self.n_orbitals[ik][isp] == mupat[isp].shape[0] for isp in range(self.Nspinblocs)])
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unchangesize = all([ self.n_orbitals[ik][isp] == mupat[isp].shape[0] for isp in range(self.Nspinblocs)])
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if (not unchangesize):
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if (not unchangesize):
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# recontruct green functions.
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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]),
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S = BlockGf(name_block_generator=[(bln[isp], GfReFreq(indices=range(self.n_orbitals[ik][isp]), mesh=self.Sigma_imp[0].mesh)) for isp in range(self.Nspinblocs) ], make_copies=False)
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mesh=self.Sigma_imp[0].mesh))
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for isp in range(self.Nspinblocs) ],
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make_copies=False)
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# S = GF(name_block_generator=[ (s, GFBloc_ReFreq(Indices=BS, Mesh=self.Sigma_imp[0].mesh)) for s in ['up', 'down'] ], Copy=False)
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# S = GF(name_block_generator=[ (s, GFBloc_ReFreq(Indices=BS, Mesh=self.Sigma_imp[0].mesh)) for s in ['up', 'down'] ], Copy=False)
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# mupat = numpy.identity(self.n_orbitals[ik], numpy.complex_) # change size of mupat
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# mupat = numpy.identity(self.n_orbitals[ik], numpy.complex_) # change size of mupat
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mupat = [numpy.identity(self.n_orbitals[ik][isp], numpy.complex_) * mu for isp in range(self.Nspinblocs)] # construct mupat
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mupat = [numpy.identity(self.n_orbitals[ik][isp], numpy.complex_) * mu for isp in range(self.Nspinblocs)] # construct mupat
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# mupat *= mu
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# mupat *= mu
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#set a temporary array storing spectral functions with band index. Note, usually we should have spin index
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#set a temporary array storing spectral functions with band index. Note, usually we should have spin index
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#Annkw=numpy.zeros((self.n_orbitals[ik],self.n_orbitals[ik],N_om),dtype=numpy.complex_)
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#Annkw=numpy.zeros((self.n_orbitals[ik],self.n_orbitals[ik],N_om),dtype=numpy.complex_)
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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(self.Nspinblocs)]
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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(self.Nspinblocs)]
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# get lattice green functions.
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# get lattice green functions.
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# S <<= A_Omega_Plus_B(A=1, B=1j * broadening)
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# S <<= A_Omega_Plus_B(A=1, B=1j * broadening)
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S <<= 1*Omega + 1j*broadening
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S <<= 1*Omega + 1j*broadening
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Ms = copy.deepcopy(mupat)
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Ms = copy.deepcopy(mupat)
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for ibl in range(self.Nspinblocs):
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for ibl in range(self.Nspinblocs):
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ind = ntoi[bln[ibl]]
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ind = ntoi[bln[ibl]]
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n_orb = self.n_orbitals[ik][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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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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S -= Ms
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# print S[self.block_names[self.SO][0]].data
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tmp = S.copy() # init temporary storage
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tmp = S.copy() # init temporary storage
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## substract self energy
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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 xrange(self.n_corr_shells):
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for sig, gf in tmp: tmp[sig] <<= self.upfold(ik, icrsh, sig, stmp[icrsh][sig], gf)
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for sig, gf in tmp: tmp[sig] <<= self.upfold(ik, icrsh, sig, stmp[icrsh][sig], gf)
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S -= tmp
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S -= tmp
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S.invert()
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S.invert()
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for isp in range(self.Nspinblocs):
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for isp in range(self.Nspinblocs):
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Annkw[isp].real = -copy.deepcopy(S[self.block_names[self.SO][isp]].data.swapaxes(0,1).swapaxes(1,2)).imag / numpy.pi
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Annkw[isp].real = -copy.deepcopy(S[self.block_names[self.SO][isp]].data.swapaxes(0,1).swapaxes(1,2)).imag / numpy.pi
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for isp in range(self.Nspinblocs):
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for isp in range(self.Nspinblocs):
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if(ik%100==0):
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if(ik%100==0):
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print "ik,isp", ik, isp
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print "ik,isp", ik, isp
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@ -508,9 +502,8 @@ class TransportEtOptic(SumkLDATools):
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for iq in range(len(Qmesh_ex)):
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for iq in range(len(Qmesh_ex)):
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#if(Qmesh_ex[iq]==0 or iw+Qmesh_ex[iq]>=N_om ):
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#if(Qmesh_ex[iq]==0 or iw+Qmesh_ex[iq]>=N_om ):
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# here use fermi distribution to truncate self energy mesh.
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# here use fermi distribution to truncate self energy mesh.
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if(Qmesh_ex[iq] == 0 or iw + Qmesh_ex[iq] >= N_om
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if(Qmesh_ex[iq] == 0 or iw + Qmesh_ex[iq] >= N_om or M[iw].real + Qmesh[iq] < -10.0 / Beta or M[iw].real >10.0 / Beta):
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or M[iw].real + Qmesh[iq] < -10.0 / Beta or M[iw].real >10.0 / Beta):
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continue
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continue
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if (M[iw].real > omminplot) and (M[iw].real < ommaxplot):
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if (M[iw].real > omminplot) and (M[iw].real < ommaxplot):
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# here use bandwin to construct match matrix for A and velocity.
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# here use bandwin to construct match matrix for A and velocity.
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@ -558,7 +551,7 @@ class TransportEtOptic(SumkLDATools):
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for i in xrange(L1):
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for i in xrange(L1):
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for iq in xrange(L2):
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for iq in xrange(L2):
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for iw in xrange(L3):
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for iw in xrange(L3):
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pwout.write(str(self.Pw_optic[i, iq, iw]) + " ")
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pwout.write(str(self.Pw_optic[i, iq, iw]) + " ")
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pwout.write("\n")
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pwout.write("\n")
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# sum over omega to get optic conductivity for ik in xrange(self
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# sum over omega to get optic conductivity for ik in xrange(self
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@ -701,14 +694,15 @@ class TransportEtOptic(SumkLDATools):
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# get lattice green functions.
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# get lattice green functions.
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# S <<= A_Omega_Plus_B(A=1, B=1j * broadening)
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# S <<= A_Omega_Plus_B(A=1, B=1j * broadening)
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S <<= 1*Omega + 1j*broadening
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S <<= 1*Omega + 1j*broadening
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Ms = copy.deepcopy(mupat)
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Ms = copy.deepcopy(mupat)
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for ibl in range(self.Nspinblocs):
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for ibl in range(self.Nspinblocs):
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ind = ntoi[bln[ibl]]
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ind = ntoi[bln[ibl]]
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n_orb = self.n_orbitals[ik][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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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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S -= Ms
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# tmp = S.copy() # init temporary storage
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# tmp = S.copy() # init temporary storage
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# ## substract self energy
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# ## substract self energy
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@ -717,10 +711,10 @@ class TransportEtOptic(SumkLDATools):
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# S -= tmp
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# S -= tmp
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S.invert()
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S.invert()
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for isp in range(self.Nspinblocs):
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for isp in range(self.Nspinblocs):
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Annkw[isp].real = -copy.deepcopy(S[self.block_names[self.SO][isp]].data.swapaxes(0,1).swapaxes(1,2)).imag / numpy.pi
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Annkw[isp].real = -copy.deepcopy(S[self.block_names[self.SO][isp]].data.swapaxes(0,1).swapaxes(1,2)).imag / numpy.pi
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for isp in range(self.Nspinblocs):
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for isp in range(self.Nspinblocs):
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if(ik%100==0):
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if(ik%100==0):
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print "ik,isp", ik, isp
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print "ik,isp", ik, isp
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@ -777,21 +771,26 @@ class TransportEtOptic(SumkLDATools):
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with open("TD_Optic_LDA.dat", "w") as pwout:
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with open("TD_Optic_LDA.dat", "w") as pwout:
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L1,L2,L3=self.Pw_optic.shape
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L1,L2,L3=self.Pw_optic.shape
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pwout.write("%s %s %s\n"%(L1,L2,L3))
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pwout.write("%s %s %s\n"%(L1,L2,L3))
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Qmeshr=[i*deltaM for i in Qmesh_ex]
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for iq in xrange(L2):
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pwout.write(str(Qmeshr[iq])+" ")
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pwout.write("\n")
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for iw in xrange(L3):
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pwout.write(str(M[iw].real)+" ")
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pwout.write("\n")
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for i in xrange(L1):
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for i in xrange(L1):
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for iq in xrange(L2):
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for iq in xrange(L2):
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for iw in xrange(L3):
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for iw in xrange(L3):
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pwout.write(str(i)+" "+str(Qmesh_ex[iq] * deltaM) + " " + str(M[iw]) + " ")
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pwout.write(str(self.Pw_optic[i, iq, iw]) + " ")
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pwout.write(str(self.Pw_optic[i, iq, iw]) + " ")
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pwout.write("\n")
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pwout.write("\n")
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pwout.write("\n")
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# sum over omega to get optic conductivity
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# sum over omega to get optic conductivity
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if myMPI.is_master_node():
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if myMPI.is_master_node():
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OpticConductivity = numpy.zeros((mshape.sum(), len(Qmesh)), dtype=numpy.float_)
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OpticConductivity = numpy.zeros((mshape.sum(), len(Qmesh)), dtype=numpy.float_)
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for im in range(mshape.sum()):
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for im in range(mshape.sum()):
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for iq in range(len(Qmesh)):
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for iq in range(len(Qmesh)):
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for iw in xrange(N_om):
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for iw in xrange(N_om):
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omegaT = M[iw] * Beta
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omegaT = M[iw].real * Beta
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omega_aug = Qmesh_ex[iq] * deltaM
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omega_aug = Qmesh_ex[iq] * deltaM
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OpticConductivity[im, iq] += self.Pw_optic[im, iq, iw] * (fermidis(omegaT) - fermidis(omegaT + omega_aug * Beta)) / omega_aug
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OpticConductivity[im, iq] += self.Pw_optic[im, iq, iw] * (fermidis(omegaT) - fermidis(omegaT + omega_aug * Beta)) / omega_aug
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OpticConductivity *= deltaM
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OpticConductivity *= deltaM
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