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symm_deg_gf var name update

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The variable name is not `orb`, but `ish` at the current version

symm_deg_gf var name change

`symm_deg_gf` variable change

method `symm_deg_gf` have changed its variable `orb` to `ish`, that's fooling this method change
This commit is contained in:
70akaline 2020-11-26 13:07:04 +00:00
parent c70e1aa483
commit 7634752eb1
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GPG Key ID: E0C9B33E0B12BF8F
5 changed files with 9 additions and 9 deletions
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2
doc/guide/dftdmft_selfcons.rst
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@ -37,7 +37,7 @@ that for one-shot calculations. Only at the very end we have to calculate the mo
and store it in a format such that Wien2k can read it. Therefore, after the DMFT loop that we saw in the
previous section, we symmetrise the self energy, and recalculate the impurity Green function::
SK.symm_deg_gf(S.Sigma,orb=0)
SK.symm_deg_gf(S.Sigma,ish=0)
S.G_iw << inverse(S.G0_iw) - S.Sigma_iw
S.G_iw.invert()

2
doc/tutorials/images_scripts/dft_dmft_cthyb.py
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@ -99,7 +99,7 @@ if previous_present:
for iteration_number in range(1,loops+1):
if mpi.is_master_node(): print("Iteration = ", iteration_number)
SK.symm_deg_gf(S.Sigma_iw,orb=0) # symmetrise Sigma
SK.symm_deg_gf(S.Sigma_iw,ish=0) # symmetrise Sigma
SK.set_Sigma([ S.Sigma_iw ]) # set Sigma into the SumK class
chemical_potential = SK.calc_mu( precision = prec_mu ) # find the chemical potential for given density
S.G_iw << SK.extract_G_loc()[0] # calc the local Green function

6
doc/tutorials/images_scripts/nio.py
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@ -113,11 +113,11 @@ SK.dc_energ = mpi.bcast(SK.dc_energ)
SK.chemical_potential = mpi.bcast(SK.chemical_potential)
# Calc the first G0
SK.symm_deg_gf(S.Sigma_iw,orb=0)
SK.symm_deg_gf(S.Sigma_iw, ish=0)
SK.put_Sigma(Sigma_imp = [S.Sigma_iw])
SK.calc_mu(precision=0.01)
S.G_iw << SK.extract_G_loc()[0]
SK.symm_deg_gf(S.G_iw, orb=0)
SK.symm_deg_gf(S.G_iw, ish=0)
#Init the DC term and the self-energy if no previous iteration was found
if iteration_offset == 0:
@ -145,7 +145,7 @@ for it in range(iteration_offset, iteration_offset + n_iterations):
dm = S.G_iw.density()
SK.calc_dc(dm, U_interact=U, J_hund=J, orb=0, use_dc_formula=DC_type,use_dc_value=DC_value)
# Get new G
SK.symm_deg_gf(S.Sigma_iw,orb=0)
SK.symm_deg_gf(S.Sigma_iw, ish=0)
SK.put_Sigma(Sigma_imp=[S.Sigma_iw])
SK.calc_mu(precision=0.01)
S.G_iw << SK.extract_G_loc()[0]

6
doc/tutorials/images_scripts/nio_csc.py
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@ -120,11 +120,11 @@ def dmft_cycle():
SK.chemical_potential = mpi.bcast(SK.chemical_potential)
# Calc the first G0
SK.symm_deg_gf(S.Sigma_iw,orb=0)
SK.symm_deg_gf(S.Sigma_iw, ish=0)
SK.put_Sigma(Sigma_imp = [S.Sigma_iw])
SK.calc_mu(precision=0.01)
S.G_iw << SK.extract_G_loc()[0]
SK.symm_deg_gf(S.G_iw, orb=0)
SK.symm_deg_gf(S.G_iw, ish=0)
#Init the DC term and the self-energy if no previous iteration was found
if iteration_offset == 0:
@ -153,7 +153,7 @@ def dmft_cycle():
dm = S.G_iw.density()
SK.calc_dc(dm, U_interact=U, J_hund=J, orb=0, use_dc_formula=DC_type,use_dc_value=DC_value)
# Get new G
SK.symm_deg_gf(S.Sigma_iw,orb=0)
SK.symm_deg_gf(S.Sigma_iw, ish=0)
SK.put_Sigma(Sigma_imp=[S.Sigma_iw])
SK.calc_mu(precision=0.01)
S.G_iw << SK.extract_G_loc()[0]

2
doc/tutorials/srvo3.rst
View File

@ -187,7 +187,7 @@ some additional refinements::
for iteration_number in range(1,loops+1):
if mpi.is_master_node(): print "Iteration = ", iteration_number
SK.symm_deg_gf(S.Sigma_iw,orb=0) # symmetrizing Sigma
SK.symm_deg_gf(S.Sigma_iw,ish=0) # symmetrizing Sigma
SK.set_Sigma([ S.Sigma_iw ]) # put Sigma into the SumK class
chemical_potential = SK.calc_mu( precision = prec_mu ) # find the chemical potential for given density
S.G_iw << SK.extract_G_loc()[0] # calc the local Green function