mirror of https://github.com/triqs/dft_tools
Added calculation of GAMMA to SumkDFT
Function 'calc_density_correction()' has now two options. VASP-type calculations include not only a density-matrix correction (which is defined differently compared to Wien2K) but also a correction to the band energy.
This commit is contained in:
Oleg E. Peil
parent
daf40074b2
commit
041d1c6c40
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@ -1163,7 +1163,7 @@ class SumkDFT:
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return self.chemical_potential
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def calc_density_correction(self, filename='dens_mat.dat'):
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def calc_density_correction(self, filename=None, dm_type='wien2k'):
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r"""
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Calculates the charge density correction and stores it into a file.
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@ -1188,11 +1188,37 @@ class SumkDFT:
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"""
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assert type(filename) == StringType, "calc_density_correction: filename has to be a string!"
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# assert type(filename) == StringType, "calc_density_correction: filename has to be a string!"
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assert dm_type in ('vasp', 'wien2k'), "'dm_type' must be either 'vasp' or 'wienk'"
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if filename is None:
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if dm_type == 'wien2k':
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filename = 'dens_mat.dat'
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elif dm_type == 'vasp':
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filename = 'GAMMA'
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ntoi = self.spin_names_to_ind[self.SO]
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spn = self.spin_block_names[self.SO]
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dens = {sp: 0.0 for sp in spn}
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band_en_correction = 0.0
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# Fetch Fermi weights and energy window band indices
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if dm_type == 'vasp':
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fermi_weights = 0
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band_window = 0
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if mpi.is_master_node():
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ar = HDFArchive(self.hdf_file,'r')
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fermi_weights = ar['dft_misc_input']['dft_fermi_weights']
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band_window = ar['dft_misc_input']['band_window']
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del ar
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fermi_weights = mpi.bcast(fermi_weights)
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band_window = mpi.bcast(band_window)
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# Convert Fermi weights to a density matrix
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dens_mat_dft = {}
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for sp in spn:
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dens_mat_dft[sp] = [fermi_weights[ik, ntoi[sp], :].astype(numpy.complex_) for ik in xrange(self.n_k)]
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# Set up deltaN:
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deltaN = {}
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@ -1205,6 +1231,17 @@ class SumkDFT:
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for bname,gf in G_latt_iw:
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deltaN[bname][ik] = G_latt_iw[bname].density()
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dens[bname] += self.bz_weights[ik] * G_latt_iw[bname].total_density()
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if dm_type == 'vasp':
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# In 'vasp'-mode subtract the DFT density matrix
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diag_inds = numpy.diag_indices(self.n_orbitals[ik, ntoi[bname]])
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deltaN[bname][ik][diag_inds] -= dens_mat_dft[bname][ik]
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dens[bname] -= self.bz_weights[ik] * dens_mat_dft[bname][ik].sum().real
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isp = ntoi[bname]
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b1, b2 = self.band_window[isp][ik, :2]
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nb = b2 - b1 + 1
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assert nb == self.n_orbitals[ik, ntoi[bname]], "Number of bands is inconsistent at ik = %s"%(ik)
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band_en_correction += numpy.dot(deltaN[bname][ik], self.hopping[ik, isp, :nb, :nb]).trace().real * self.bz_weights[ik]
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# mpi reduce:
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for bname in deltaN:
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@ -1212,51 +1249,77 @@ class SumkDFT:
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deltaN[bname][ik] = mpi.all_reduce(mpi.world, deltaN[bname][ik], lambda x,y : x+y)
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dens[bname] = mpi.all_reduce(mpi.world, dens[bname], lambda x,y : x+y)
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mpi.barrier()
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band_en_correction = mpi.all_reduce(mpi.world, band_en_correction, lambda x,y : x+y)
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# now save to file:
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if mpi.is_master_node():
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if self.SP == 0:
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f = open(filename,'w')
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else:
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f = open(filename+'up','w')
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f1 = open(filename+'dn','w')
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# write chemical potential (in Rydberg):
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f.write("%.14f\n"%(self.chemical_potential/self.energy_unit))
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if self.SP != 0: f1.write("%.14f\n"%(self.chemical_potential/self.energy_unit))
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# write beta in rydberg-1
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f.write("%.14f\n"%(G_latt_iw.mesh.beta*self.energy_unit))
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if self.SP != 0: f1.write("%.14f\n"%(G_latt_iw.mesh.beta*self.energy_unit))
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if dm_type == 'wien2k':
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if mpi.is_master_node():
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if self.SP == 0:
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f = open(filename,'w')
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else:
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f = open(filename+'up','w')
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f1 = open(filename+'dn','w')
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# write chemical potential (in Rydberg):
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f.write("%.14f\n"%(self.chemical_potential/self.energy_unit))
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if self.SP != 0: f1.write("%.14f\n"%(self.chemical_potential/self.energy_unit))
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# write beta in rydberg-1
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f.write("%.14f\n"%(G_latt_iw.mesh.beta*self.energy_unit))
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if self.SP != 0: f1.write("%.14f\n"%(G_latt_iw.mesh.beta*self.energy_unit))
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if self.SP == 0: # no spin-polarization
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if self.SP == 0: # no spin-polarization
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for ik in range(self.n_k):
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f.write("%s\n"%self.n_orbitals[ik,0])
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for inu in range(self.n_orbitals[ik,0]):
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for imu in range(self.n_orbitals[ik,0]):
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valre = (deltaN['up'][ik][inu,imu].real + deltaN['down'][ik][inu,imu].real) / 2.0
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valim = (deltaN['up'][ik][inu,imu].imag + deltaN['down'][ik][inu,imu].imag) / 2.0
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f.write("%.14f %.14f "%(valre,valim))
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f.write("\n")
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f.write("\n")
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f.close()
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elif self.SP == 1: # with spin-polarization
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# dict of filename: (spin index, block_name)
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if self.SO == 0: to_write = {f: (0, 'up'), f1: (1, 'down')}
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if self.SO == 1: to_write = {f: (0, 'ud'), f1: (0, 'ud')}
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for fout in to_write.iterkeys():
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isp, sp = to_write[fout]
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for ik in range(self.n_k):
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fout.write("%s\n"%self.n_orbitals[ik,isp])
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for inu in range(self.n_orbitals[ik,isp]):
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for imu in range(self.n_orbitals[ik,isp]):
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fout.write("%.14f %.14f "%(deltaN[sp][ik][inu,imu].real,deltaN[sp][ik][inu,imu].imag))
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fout.write("\n")
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fout.write("\n")
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fout.close()
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f.write("%s\n"%self.n_orbitals[ik,0])
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for inu in range(self.n_orbitals[ik,0]):
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for imu in range(self.n_orbitals[ik,0]):
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valre = (deltaN['up'][ik][inu,imu].real + deltaN['down'][ik][inu,imu].real) / 2.0
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valim = (deltaN['up'][ik][inu,imu].imag + deltaN['down'][ik][inu,imu].imag) / 2.0
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f.write("%.14f %.14f "%(valre,valim))
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f.write("\n")
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f.write("\n")
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f.close()
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elif self.SP == 1: # with spin-polarization
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# dict of filename: (spin index, block_name)
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if self.SO == 0: to_write = {f: (0, 'up'), f1: (1, 'down')}
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if self.SO == 1: to_write = {f: (0, 'ud'), f1: (0, 'ud')}
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for fout in to_write.iterkeys():
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isp, sp = to_write[fout]
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for ik in range(self.n_k):
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fout.write("%s\n"%self.n_orbitals[ik,isp])
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for inu in range(self.n_orbitals[ik,isp]):
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for imu in range(self.n_orbitals[ik,isp]):
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fout.write("%.14f %.14f "%(deltaN[sp][ik][inu,imu].real,deltaN[sp][ik][inu,imu].imag))
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fout.write("\n")
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fout.write("\n")
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fout.close()
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elif dm_type == 'vasp':
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assert self.SP == 0, "Spin-polarized density matrix is not implemented"
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if mpi.is_master_node():
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with open(filename, 'w') as f:
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f.write(" %i -1 ! Number of k-points, default number of bands\n"%(self.n_k))
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for ik in xrange(self.n_k):
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ib1 = band_window[0][ik, 0]
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ib2 = band_window[0][ik, 1]
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f.write(" %i %i %i\n"%(ik + 1, ib1, ib2))
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for inu in xrange(self.n_orbitals[ik, 0]):
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for imu in xrange(self.n_orbitals[ik, 0]):
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valre = (deltaN['up'][ik][inu, imu].real + deltaN['down'][ik][inu, imu].real) / 2.0
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valim = (deltaN['up'][ik][inu, imu].imag + deltaN['down'][ik][inu, imu].imag) / 2.0
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f.write(" %.14f %.14f"%(valre, valim))
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f.write("\n")
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else:
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raise NotImplementedError("Unknown density matrix type: '%s'"%(dm_type))
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res = deltaN, dens
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if dm_type == 'vasp':
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res += (band_en_correction,)
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return res
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return deltaN, dens
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################
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# FIXME LEAVE UNDOCUMENTED
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