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Updated template script

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Priyanka Seth 2014-11-26 13:40:12 +01:00
parent ff6dd7ce73
commit 172de04bff
1 changed files with 4 additions and 7 deletions
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11
lda_dmft_cthyb.py
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@ -1,18 +1,16 @@
import pytriqs.utility.mpi as mpi import pytriqs.utility.mpi as mpi
from itertools import * from pytriqs.operators.hamiltonians import *
from pytriqs.operators import *
from pytriqs.archive import HDFArchive from pytriqs.archive import HDFArchive
from pytriqs.applications.impurity_solvers.cthyb import * from pytriqs.applications.impurity_solvers.cthyb import *
from pytriqs.gf.local import * from pytriqs.gf.local import *
from pytriqs.applications.dft.sumk_dft import * from pytriqs.applications.dft.sumk_dft import *
from pytriqs.applications.dft.converters.wien2k_converter import * from pytriqs.applications.dft.converters.wien2k_converter import *
from pytriqs.applications.dft.solver_multiband import *
dft_filename='Gd_fcc' dft_filename='Gd_fcc'
U = 9.6 U = 9.6
J = 0.8 J = 0.8
beta = 40 beta = 40
loops = 10 # Number of DMFT sc-loops loops = 10 # Number of DMFT sc-loops
sigma_mix = 1.0 # Mixing factor of Sigma after solution of the AIM sigma_mix = 1.0 # Mixing factor of Sigma after solution of the AIM
delta_mix = 1.0 # Mixing factor of Delta as input for the AIM delta_mix = 1.0 # Mixing factor of Delta as input for the AIM
dc_type = 0 # DC type: 0 FLL, 1 Held, 2 AMF dc_type = 0 # DC type: 0 FLL, 1 Held, 2 AMF
@ -24,7 +22,6 @@ p = {}
p["max_time"] = -1 p["max_time"] = -1
p["random_name"] = "" p["random_name"] = ""
p["random_seed"] = 123 * mpi.rank + 567 p["random_seed"] = 123 * mpi.rank + 567
p["verbosity"] = 3
p["length_cycle"] = 50 p["length_cycle"] = 50
p["n_warmup_cycles"] = 50 p["n_warmup_cycles"] = 50
p["n_cycles"] = 5000 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) SK=SumkDFT(hdf_file=dft_filename+'.h5',use_dft_blocks=calc_blocs)
n_orb = SK.corr_shells[0][3] n_orb = SK.corr_shells[0]['dim']
l = SK.corr_shells[0][2] l = SK.corr_shells[0]['l']
spin_names = ["up","down"] spin_names = ["up","down"]
orb_names = ["%s"%i for i in range(num_orbitals)] orb_names = ["%s"%i for i in range(num_orbitals)]
orb_hybridized = False orb_hybridized = False