Allow for hdf filename that differs from dft data basename

python/converters/hk_converter.py

@@ -32,14 +32,14 @@ class HkConverter(ConverterTools):
     Conversion from general H(k) file to an hdf5 file that can be used as input for the SumKDFT class.
     """
 
-    def __init__(self, hk_file, hdf_file, dft_subgrp = 'dft_input', symmcorr_subgrp = 'dft_symmcorr_input', repacking = False):
+    def __init__(self, hk_filename, hdf_filename, dft_subgrp = 'dft_input', symmcorr_subgrp = 'dft_symmcorr_input', repacking = False):
         """
         Init of the class.
         """
 
-        assert type(hk_file)==StringType,"hk_file must be a filename"
-        self.hdf_file = hdf_file
-        self.dft_file = hk_file
+        assert type(hk_filename)==StringType,"HkConverter: hk_filename must be a filename."
+        self.hdf_file = hdf_filename
+        self.dft_file = hk_filename
         self.dft_subgrp = dft_subgrp
         self.symmcorr_subgrp = symmcorr_subgrp
         self.fortran_to_replace = {'D':'E', '(':' ', ')':' ', ',':' '}
@@ -152,8 +152,8 @@ class HkConverter(ConverterTools):
             for isp in range(n_spin_blocs):
                 for ik in xrange(n_k) :
                     no = n_orbitals[ik,isp]
-            # IF TRUE, FIRST READ ALL REAL COMPONENTS OF ONE kPOINT, OTHERWISE TUPLE OF real,im        
-                    if (first_real_part_matrix):
+
+                    if (first_real_part_matrix): # first read all real components for given k, then read imaginary parts
                         
                         for i in xrange(no):
                             if (only_upper_triangle):
@@ -172,7 +172,7 @@ class HkConverter(ConverterTools):
                                 hopping[ik,isp,i,j] += R.next() * 1j
                                 if ((only_upper_triangle)and(i!=j)): hopping[ik,isp,j,i] = hopping[ik,isp,i,j].conjugate()
                 
-                    else:
+                    else: # read (real,im) tuple
                     
                         for i in xrange(no):
                             if (only_upper_triangle):
@@ -200,4 +200,4 @@ class HkConverter(ConverterTools):
                           'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping',
                           'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr']
         for it in things_to_save: ar[self.dft_subgrp][it] = locals()[it]
-        del ar             
+        del ar

python/converters/wien2k_converter.py

@@ -31,15 +31,17 @@ class Wien2kConverter(ConverterTools):
     Conversion from Wien2k output to an hdf5 file that can be used as input for the SumkDFT class.
     """
 
-    def __init__(self, filename, dft_subgrp = 'dft_input', symmcorr_subgrp = 'dft_symmcorr_input', 
-                                 parproj_subgrp='dft_parproj_input', symmpar_subgrp='dft_symmpar_input', 
-                                 bands_subgrp = 'dft_bands_input', repacking = False):
+    def __init__(self, filename, hdf_filename = None,
+                       dft_subgrp = 'dft_input', symmcorr_subgrp = 'dft_symmcorr_input',
+                       parproj_subgrp='dft_parproj_input', symmpar_subgrp='dft_symmpar_input',
+                       bands_subgrp = 'dft_bands_input', repacking = False):
         """
         Init of the class. Variable filename gives the root of all filenames, e.g. case.ctqmcout, case.h5, and so on. 
         """
 
         assert type(filename)==StringType, "Please provide the DFT files' base name as a string."
-        self.hdf_file = filename+'.h5'
+        if hdf_filename is None: hdf_filename = filename
+        self.hdf_file = hdf_filename+'.h5'
         self.dft_file = filename+'.ctqmcout'
         self.symmcorr_file = filename+'.symqmc'
         self.parproj_file = filename+'.parproj'
@@ -57,7 +59,6 @@ class Wien2kConverter(ConverterTools):
         if (os.path.exists(self.hdf_file) and repacking):
             ConverterTools.__repack(self)
         
-        
 
     def convert_dmft_input(self):
         """
@@ -332,9 +333,7 @@ class Wien2kConverter(ConverterTools):
             # Initialise P, here a double list of matrices:
             proj_mat_pc = numpy.zeros([n_k,self.n_spin_blocs,self.n_shells,max(n_parproj),max(numpy.array(self.shells)[:,3]),max(n_orbitals)],numpy.complex_)
 
-
             for ish in range(self.n_shells):
-               
                 for ik in xrange(n_k):
                     for ir in range(n_parproj[ish]):
                         for isp in range(self.n_spin_blocs):
@@ -360,7 +359,6 @@ class Wien2kConverter(ConverterTools):
         things_to_save = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_pc']
         for it in things_to_save: ar[self.bands_subgrp][it] = locals()[it]
         del ar
-   
 
 
     def convert_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP):

test/hk_convert.py

@@ -24,6 +24,6 @@
 from pytriqs.applications.dft.converters import *
 from pytriqs.archive import *
 
-Converter = HkConverter(hk_file='hk_convert_hamiltonian.hk',hdf_file='hk_convert.output.h5')
+Converter = HkConverter(hk_filename='hk_convert_hamiltonian.hk',hdf_filename='hk_convert.output.h5')
 
 Converter.convert_dmft_input()