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vectorize loop over frequency in dos functions and add tests

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This commit is contained in:
Jonathan Karp 2021-10-13 14:09:48 -04:00
parent da260535d2
commit baec3b2f31
4 changed files with 41 additions and 12 deletions
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17
python/triqs_dft_tools/sumk_dft_tools.py
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@ -153,9 +153,7 @@ class SumkDFTTools(SumkDFT):
# G_loc can now also be used to look at orbitally-resolved quantities
for ish in range(self.n_inequiv_shells):
for bname, gf in G_loc[self.inequiv_to_corr[ish]]: # loop over spins
for iom in range(n_om):
DOSproj[ish][bname][iom] -= gf.data[iom,
:, :].imag.trace() / numpy.pi
DOSproj[ish][bname] = -gf.data.imag.trace(axis1=1, axis2=2) / numpy.pi
DOSproj_orb[ish][bname][
:, :, :] += (1.0j*(gf-gf.conjugate().transpose())/2.0/numpy.pi).data[:,:,:]
@ -279,8 +277,7 @@ class SumkDFTTools(SumkDFT):
# G_loc can now also be used to look at orbitally-resolved quantities
for bname, gf in G_loc_all: # loop over spins
for iom in range(n_om):
DOSproj[bname][iom] -= gf.data[iom,:,:].imag.trace() / numpy.pi
DOSproj[bname] = -gf.data.imag.trace(axis1=1, axis2=2) / numpy.pi
DOSproj_orb[bname][:,:,:] += (1.0j*(gf-gf.conjugate().transpose())/2.0/numpy.pi).data[:,:,:]
# Write to files
if save_to_file and mpi.is_master_node():
@ -392,10 +389,8 @@ class SumkDFTTools(SumkDFT):
G_latt_w *= self.bz_weights[ik]
# Non-projected DOS
for iom in range(n_om):
for bname, gf in G_latt_w:
DOS[bname][iom] -= gf.data[iom, :, :].imag.trace() / \
numpy.pi
for bname, gf in G_latt_w:
DOS[bname] -= gf.data.imag.trace(axis1=1, axis2=2) / numpy.pi
# Projected DOS:
for ish in range(self.n_shells):
@ -427,9 +422,7 @@ class SumkDFTTools(SumkDFT):
# G_loc can now also be used to look at orbitally-resolved quantities
for ish in range(self.n_shells):
for bname, gf in G_loc[ish]:
for iom in range(n_om):
DOSproj[ish][bname][iom] -= gf.data[iom,
:, :].imag.trace() / numpy.pi
DOSproj[ish][bname] = -gf.data.imag.trace(axis1=1, axis2=2) / numpy.pi
DOSproj_orb[ish][bname][
:, :, :] += (1.0j*(gf-gf.conjugate().transpose())/2.0/numpy.pi).data[:,:,:]

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test/python/SrVO3_spectral.h5 Normal file
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36
test/python/srvo3_spectral.py Normal file
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@ -0,0 +1,36 @@
from triqs_dft_tools.sumk_dft_tools import *
from triqs.utility.h5diff import h5diff
from h5 import HDFArchive
beta = 40
SK = SumkDFTTools(hdf_file='SrVO3_spectral.h5', use_dft_blocks=True)
if mpi.is_master_node():
with HDFArchive('SrVO3_Sigma.h5', 'a') as ar:
Sigma = ar['dmft_transp_input']['Sigma_w']
SK.chemical_potential = ar['dmft_transp_input']['chemical_potential']
SK.dc_imp = ar['dmft_transp_input']['dc_imp']
Sigma = mpi.bcast(Sigma)
SK.chemical_potential = mpi.bcast(SK.chemical_potential)
SK.dc_imp = mpi.bcast(SK.dc_imp)
SK.set_Sigma([Sigma])
dos_wannier = SK.dos_wannier_basis(broadening=0.01, with_Sigma=True, with_dc=True, save_to_file=False)
dos_parproj = SK.dos_parproj_basis(broadening=0.01, with_Sigma=True, with_dc=True, save_to_file=False)
spaghetti = SK.spaghettis(broadening=0.01, plot_shift=0.0, plot_range=(-1,1), ishell=None, save_to_file=False)
if mpi.is_master_node():
# with HDFArchive('srvo3_spectral.ref.h5', 'a') as ar:
# ar['dos_wannier'] = dos_wannier
# ar['dos_parproj'] = dos_parproj
# ar['spaghetti'] = spaghetti
with HDFArchive('srvo3_spectral.out.h5', 'a') as ar:
ar['dos_wannier'] = dos_wannier
ar['dos_parproj'] = dos_parproj
ar['spaghetti'] = spaghetti
h5diff('srvo3_spectral.out.h5', 'srvo3_spectral.ref.h5')

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