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