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complex spectral function and dos_*_basis

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dos_wannier_basis and dos_parproj_basis now
return a complex spectral function as the
orbital-resolved DOS; the files have now 3
columns: omega, real, imag
This commit is contained in:
Gernot J. Kraberger 2016-09-22 18:32:45 +02:00
parent 71f33af395
commit a64f778179
1 changed files with 8 additions and 8 deletions
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16
python/sumk_dft_tools.py
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@ -107,7 +107,7 @@ class SumkDFTTools(SumkDFT):
dim = self.corr_shells[self.inequiv_to_corr[ish]]['dim'] dim = self.corr_shells[self.inequiv_to_corr[ish]]['dim']
DOSproj[ish][sp] = numpy.zeros([n_om], numpy.float_) DOSproj[ish][sp] = numpy.zeros([n_om], numpy.float_)
DOSproj_orb[ish][sp] = numpy.zeros( DOSproj_orb[ish][sp] = numpy.zeros(
[n_om, dim, dim], numpy.float_) [n_om, dim, dim], numpy.complex_)
ikarray = numpy.array(range(self.n_k)) ikarray = numpy.array(range(self.n_k))
for ik in mpi.slice_array(ikarray): for ik in mpi.slice_array(ikarray):
@ -155,7 +155,7 @@ class SumkDFTTools(SumkDFT):
DOSproj[ish][bname][iom] -= gf.data[iom, DOSproj[ish][bname][iom] -= gf.data[iom,
:, :].imag.trace() / numpy.pi :, :].imag.trace() / numpy.pi
DOSproj_orb[ish][bname][ DOSproj_orb[ish][bname][
:, :, :] -= gf.data[:, :, :].imag / numpy.pi :, :, :] += (1.0j*(gf-gf.conjugate().transpose())/2.0/numpy.pi).data[:,:,:]
# Write to files # Write to files
if save_to_file and mpi.is_master_node(): if save_to_file and mpi.is_master_node():
@ -179,8 +179,8 @@ class SumkDFTTools(SumkDFT):
f = open('DOS_wann_' + sp + '_proj' + str(ish) + f = open('DOS_wann_' + sp + '_proj' + str(ish) +
'_' + str(i) + '_' + str(j) + '.dat', 'w') '_' + str(i) + '_' + str(j) + '.dat', 'w')
for iom in range(n_om): for iom in range(n_om):
f.write("%s %s\n" % ( f.write("%s %s %s\n" % (
om_mesh[iom], DOSproj_orb[ish][sp][iom, i, j])) om_mesh[iom], DOSproj_orb[ish][sp][iom, i, j].real,DOSproj_orb[ish][sp][iom, i, j].imag))
f.close() f.close()
return DOS, DOSproj, DOSproj_orb return DOS, DOSproj, DOSproj_orb
@ -259,7 +259,7 @@ class SumkDFTTools(SumkDFT):
dim = self.shells[ish]['dim'] dim = self.shells[ish]['dim']
DOSproj[ish][sp] = numpy.zeros([n_om], numpy.float_) DOSproj[ish][sp] = numpy.zeros([n_om], numpy.float_)
DOSproj_orb[ish][sp] = numpy.zeros( DOSproj_orb[ish][sp] = numpy.zeros(
[n_om, dim, dim], numpy.float_) [n_om, dim, dim], numpy.complex_)
ikarray = numpy.array(range(self.n_k)) ikarray = numpy.array(range(self.n_k))
for ik in mpi.slice_array(ikarray): for ik in mpi.slice_array(ikarray):
@ -308,7 +308,7 @@ class SumkDFTTools(SumkDFT):
DOSproj[ish][bname][iom] -= gf.data[iom, DOSproj[ish][bname][iom] -= gf.data[iom,
:, :].imag.trace() / numpy.pi :, :].imag.trace() / numpy.pi
DOSproj_orb[ish][bname][ DOSproj_orb[ish][bname][
:, :, :] -= gf.data[:, :, :].imag / numpy.pi :, :, :] += (1.0j*(gf-gf.conjugate().transpose())/2.0/numpy.pi).data[:,:,:]
# Write to files # Write to files
if save_to_file and mpi.is_master_node(): if save_to_file and mpi.is_master_node():
@ -332,8 +332,8 @@ class SumkDFTTools(SumkDFT):
f = open('DOS_parproj_' + sp + '_proj' + str(ish) + f = open('DOS_parproj_' + sp + '_proj' + str(ish) +
'_' + str(i) + '_' + str(j) + '.dat', 'w') '_' + str(i) + '_' + str(j) + '.dat', 'w')
for iom in range(n_om): for iom in range(n_om):
f.write("%s %s\n" % ( f.write("%s %s %s\n" % (
om_mesh[iom], DOSproj_orb[ish][sp][iom, i, j])) om_mesh[iom], DOSproj_orb[ish][sp][iom, i, j].real,DOSproj_orb[ish][sp][iom, i, j].imag))
f.close() f.close()
return DOS, DOSproj, DOSproj_orb return DOS, DOSproj, DOSproj_orb