LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 20:34:38 +01:00
Code Issues Releases Wiki Activity

Update bin/init_dmftpr

Browse Source 
Co-authored-by: Hermann Schnait <42941106+hschnait@users.noreply.github.com>
This commit is contained in:
Harry LaBollita 2021-11-03 11:28:28 -07:00 committed by Alexander Hampel
parent ab7d2f5151
commit 0c4c63f917
1 changed files with 3 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
bin/init_dmftpr
View File

@ -65,15 +65,13 @@ def write_indmftpr():
for p in non_corr: projectors += array(orbitals[p])
out.write(" ".join(list(map(str, projectors)))+"\n")
break
to_write = "0 0 0 0\n"
if proj == "d":
irrep=input("Split this orbital into it's irreps? (t2g/eg/n)\n")
to_write=""
if irrep == "t2g":
to_write += "0 0 2 0\n01\n"
to_write = "0 0 2 0\n01\n"
elif irrep == "eg":
to_write += "0 0 2 0\n10\n"
else:
to_write += "0 0 0 0\n"
to_write = "0 0 2 0\n10\n"
soc=input("Do you want to include soc? (y/n)\n")
if soc == "y":