mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 12:55:17 +01:00
52 lines
1.5 KiB
Python
52 lines
1.5 KiB
Python
from triqs.gf import *
|
|
from h5 import *
|
|
from triqs_maxent import *
|
|
|
|
filename = 'nio'
|
|
|
|
ar = HDFArchive(filename+'.h5','a')
|
|
if 'iteration_count' in ar['DMFT_results']:
|
|
iteration_offset = ar['DMFT_results']['iteration_count']+1
|
|
G_latt = ar['DMFT_results']['Iterations']['G_latt_orb_it'+str(iteration_offset-1)]
|
|
|
|
|
|
tm = TauMaxEnt(cost_function='bryan', probability='normal')
|
|
|
|
print((G_latt['up'][0,0]))
|
|
t2g_orbs = [0,1,3]
|
|
eg_orbs = [2,4]
|
|
op_orbs = [5,6,7]
|
|
|
|
orbs = [t2g_orbs, eg_orbs, op_orbs]
|
|
#orbs = [t2g_orbs]
|
|
|
|
for orb in orbs:
|
|
|
|
print('\n'+str(orb[0])+'\n')
|
|
|
|
gf = 0*G_latt['up'][0,0]
|
|
for iO in orb:
|
|
gf = gf + G_latt['up'][iO,iO]
|
|
tm.set_G_iw(gf)
|
|
tm.omega =LinearOmegaMesh(omega_min=-20, omega_max=20, n_points=201)
|
|
tm.alpha_mesh = LogAlphaMesh(alpha_min=0.01, alpha_max=20000, n_points=60)
|
|
|
|
tm.set_error(1.e-3)
|
|
result=tm.run()
|
|
result.get_A_out('LineFitAnalyzer')
|
|
|
|
if 'iteration_count' in ar['DMFT_results']:
|
|
iteration_offset = ar['DMFT_results']['iteration_count']+1
|
|
for oo in orb:
|
|
ar['DMFT_results']['Iterations']['G_latt_orb_w_o'+str(oo)+'_it'+str(iteration_offset-1)] = result.analyzer_results['LineFitAnalyzer']['A_out']
|
|
ar['DMFT_results']['Iterations']['w_it'+str(iteration_offset-1)] = result.omega
|
|
|
|
|
|
# you may be interested in the details of the line analyzer:
|
|
# from triqs.plot.mpl_interface import oplot
|
|
#plt.figure(2)
|
|
#result.analyzer_results['LineFitAnalyzer'].plot_linefit()
|
|
#plt.savefig('ana'+str(orb[0])+'.pdf',fmt='pdf')
|
|
|
|
del ar
|