LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-08-29 23:33:43 +02:00
Code Issues Releases Wiki Activity

Updated template script

Browse Source
This commit is contained in:
Priyanka Seth 2014-11-26 13:40:12 +01:00
parent ff6dd7ce73
commit 172de04bff
1 changed files with 4 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
lda_dmft_cthyb.py
View File

@ -1,12 +1,10 @@
import pytriqs.utility.mpi as mpi
from itertools import *
from pytriqs.operators import *
from pytriqs.operators.hamiltonians import *
from pytriqs.archive import HDFArchive
from pytriqs.applications.impurity_solvers.cthyb import *
from pytriqs.gf.local import *
from pytriqs.applications.dft.sumk_dft import *
from pytriqs.applications.dft.converters.wien2k_converter import *
from pytriqs.applications.dft.solver_multiband import *
dft_filename='Gd_fcc'
U = 9.6
@ -24,7 +22,6 @@ p = {}
p["max_time"] = -1
p["random_name"] = ""
p["random_seed"] = 123 * mpi.rank + 567
p["verbosity"] = 3
p["length_cycle"] = 50
p["n_warmup_cycles"] = 50
p["n_cycles"] = 5000
@ -52,8 +49,8 @@ calc_blocs = use_blocks and (not previous_present)
SK=SumkDFT(hdf_file=dft_filename+'.h5',use_dft_blocks=calc_blocs)
n_orb = SK.corr_shells[0][3]
l = SK.corr_shells[0][2]
n_orb = SK.corr_shells[0]['dim']
l = SK.corr_shells[0]['l']
spin_names = ["up","down"]
orb_names = ["%s"%i for i in range(num_orbitals)]
orb_hybridized = False