t2g with spin-orbit about dcore HOT 5 CLOSED

Dear @kyohn1004
Sorry, it is a bug in the U-matrix construction for slater_uj case. Index for shell is absent.
I fixed it in the develop branch.
Thank you for reporting.
Best regards,
Mitsuaki Kawamura

from dcore.

Dear @kyohn1004
You are correct.
Mitsuaki Kawamura(ISSP, U-Tokyo)

from dcore.

Dear Mitsuaki,

Thank you for your quick reply.
Many thanks :)

Kyohoon

from dcore.

May I ask you one more question..?
I used the following ini file:

[model]
lattice = wannier90
seedname = test
nelec = 4.0
ncor = 1
norb = 6
spin_orbit = True
interaction = slater_uj
slater_uj = [(2,3.0,1.0)]
bvec=[(-0.75,0.75,0.75),(0.75,-0.75,0.75),(0.75,0.75,-0.75)]

[system]
nk0 = 16
nk1 = 16
nk2 = 16
beta = 40.0
mu = 0.0
with_dc = True
perform_tail_fit = True
fit_max_moment = 8
fit_min_w = 5.0
fit_max_w = 19.0

[impurity_solver]
name = ALPS/cthyb
max_time{int} = 600
...

dcore_pre runs without error messages.
However, the following error appears in dcore.

• U_val = U_matrix[orb_names.index(a1),orb_names.index(a2),orb_names.index(a3),orb_names.index(a4)]
• IndexError: too many indices for array

Could you please comment on how to avoid this?

Kyohoon

from dcore.

Dear Mitsuaki,

I checked your update for the two lines in [dcore_pre.py].
I applied it, and now the code works very well.
Thank you again :)

Kyohoon

from dcore.