New test added for build_sigma_from_txt.py

python/build_sigma_from_txt.py

@@ -1,3 +1,7 @@
+import numpy
+import string
+from pytriqs.gf.local import *
+
 def read_fortran_file (filename):
     """ Returns a generator that yields all numbers in the Fortran file as float, one by one"""
     import os.path
@@ -17,6 +21,7 @@ def constr_Sigma_real_axis(self, filename, hdf=True, hdf_dataset='SigmaReFreq',n
         if (len(ol)==1): # if blocks are of size one
             Fname = filename+'_'+bl+'.dat'
         else:
+            print 'TEST'
             Fname = filename+'_'+bl+'/'+str(ol[0])+'_'+str(ol[0])+'.dat'
 
         R = read_fortran_file(Fname)

test/CMakeLists.txt

@@ -7,3 +7,4 @@ triqs_add_test_hdf(hk_convert " -p 1.e-6" )
 triqs_add_test_hdf(sumkdft_basic " -d 1.e-6" )
 triqs_add_test_hdf(srvo3_Gloc "  -d 1.e-6" )
 triqs_add_test_hdf(srvo3_transp " -d 1.e-6" )
+triqs_add_test_hdf(sigma_from_file " -d 1.e-6" )

test/sigma_from_file.py

@@ -0,0 +1,30 @@
+from pytriqs.archive import *
+from pytriqs.gf.local import *
+from pytriqs.applications.dft.sumk_dft_tools import *
+from pytriqs.applications.dft.build_sigma_from_txt import *
+import numpy as np
+
+# Read self energy from hdf file
+ar = HDFArchive('SrVO3_Sigma.h5','r')
+Sigma_hdf = ar['dmft_transp_input']['Sigma_w']
+
+# Save self energy to txt files
+for name, s in Sigma_hdf:
+    mesh = np.array([p for p in s.mesh]).reshape(-1,1).real
+    re_data = s.data.real.reshape((s.data.shape[0],-1))
+    im_data = s.data.imag.reshape((s.data.shape[0],-1))
+
+    mesh_a_data = np.hstack((mesh,re_data,im_data))
+    np.savetxt('Sigma_' + name + '.dat', mesh_a_data)
+
+# Read self energy from txt files
+SK = SumkDFTTools(hdf_file =  'SrVO3.h5', use_dft_blocks = True)
+Sigma_txt = constr_Sigma_real_axis(SK, 'Sigma', hdf=False, n_om=101, orb=0)
+SK.put_Sigma(Sigma_imp = [Sigma_txt])
+
+SK.hdf_file = 'sigma_from_file.output.h5'
+SK.save(['Sigma_imp_w'])
+
+
+if ((Sigma_txt - Sigma_hdf).real < 1e-6) & ((Sigma_txt - Sigma_hdf).imag < 1e-6):
+        print 'Conversion: HDF -> TRIQS -> TXT -> TRIQS successful!'