renamed converters from app_converter.py to app.py

* adapted all occurences of the converter script file names including
  the doc files
* fixed one failing test: Py_basis_transformation.py

doc/guide/Sr2RuO4/calculate_dos_wannier_basis.py

@@ -1,4 +1,4 @@
-from triqs_dft_tools.converters.wien2k_converter import Wien2kConverter
+from triqs_dft_tools.converters.wien2k import Wien2kConverter
 from triqs_dft_tools import SumkDFTTools
 
 filename = 'Sr2RuO4'

doc/guide/analysis.rst

@@ -128,7 +128,7 @@ Momentum resolved spectral function (with real-frequency self energy)
 
 Another quantity of interest is the momentum-resolved spectral function, which can directly be compared to ARPES
 experiments. First we have to execute `lapw1`, `lapw2 -almd` and :program:`dmftproj` with the `-band` 
-option and use the :meth:`convert_bands_input <dft.converters.wien2k_converter.Wien2kConverter.convert_bands_input>`
+option and use the :meth:`convert_bands_input <dft.converters.wien2k.Wien2kConverter.convert_bands_input>`
 routine, which converts the required files (for a more detailed description see :ref:`conversion`). The spectral function is then calculated by typing::
 
   SK.spaghettis(broadening=0.01,plot_shift=0.0,plot_range=None,ishell=None,save_to_file='Akw_')

doc/guide/conv_generalhk.rst

@@ -87,7 +87,7 @@ matrix of the imaginary part, and then move on to the next :math:`\mathbf{k}`-po
 
 The converter itself is used as::
 
-  from triqs_dft_tools.converters.hk_converter import *
+  from triqs_dft_tools.converters.hk import *
   Converter = HkConverter(filename = hkinputfile)
   Converter.convert_dft_input()
 

doc/guide/conv_vasp.rst

@@ -183,7 +183,7 @@ Running the VASP converter
 
 The actual conversion to a h5-file is performed with the orthonormalized projector functions readable by the :ref:`VaspConverter<refVASPconverter>` in the same fashion as with the other `DFTTools` converters::
 
-    from triqs_dft_tools.converters.vasp_converter import *
+    from triqs_dft_tools.converters.vasp import *
     Converter = VaspConverter(filename = 'vasp')
     Converter.convert_dft_input()
 

doc/guide/conv_wien2k.rst

@@ -94,9 +94,9 @@ directory name):
 
 Now we convert these files into an hdf5 file that can be used for the
 DMFT calculations. For this purpose we
-use the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.Wien2kConverter>`. It is initialized as::
+use the python module :class:`Wien2kConverter <dft.converters.wien2k.Wien2kConverter>`. It is initialized as::
 
-  from triqs_dft_tools.converters.wien2k_converter import *
+  from triqs_dft_tools.converters.wien2k import *
   Converter = Wien2kConverter(filename = case)
 
 The only necessary parameter to this construction is the parameter `filename`.

doc/guide/transport.rst

@@ -52,13 +52,13 @@ real-frequency self energy.
   it is crucial to perform the analytic continuation in such a way that the real-frequency self energy
   is accurate around the Fermi energy as low-energy features strongly influence the final results.
 
-Besides the self energy the Wien2k files read by the transport converter (:meth:`convert_transport_input <dft.converters.wien2k_converter.Wien2kConverter.convert_transport_input>`) are:
+Besides the self energy the Wien2k files read by the transport converter (:meth:`convert_transport_input <dft.converters.wien2k.Wien2kConverter.convert_transport_input>`) are:
    * :file:`.struct`: The lattice constants specified in the struct file are used to calculate the unit cell volume.
    * :file:`.outputs`: In this file the k-point symmetries are given.
    * :file:`.oubwin`: Contains the indices of the bands within the projected subspace (written by :program:`dmftproj`) for each k-point.
    * :file:`.pmat`: This file is the output of the Wien2k optics package and contains the velocity (momentum) matrix elements between all bands in the desired energy
      window for each k-point. How to use the optics package is described below.
-   * :file:`.h5`: The hdf5 archive has to be present and should contain the dft_input subgroup. Otherwise :meth:`convert_dft_input <dft.converters.wien2k_converter.Wien2kConverter.convert_dft_input>` needs to be called before :meth:`convert_transport_input <dft.converters.wien2k_converter.Wien2kConverter.convert_transport_input>`.
+   * :file:`.h5`: The hdf5 archive has to be present and should contain the dft_input subgroup. Otherwise :meth:`convert_dft_input <dft.converters.wien2k.Wien2kConverter.convert_dft_input>` needs to be called before :meth:`convert_transport_input <dft.converters.wien2k.Wien2kConverter.convert_transport_input>`.
 
 
 Wien2k optics package
@@ -84,7 +84,7 @@ Using the transport code
 
 First we have to read the Wien2k files and store the relevant information in the hdf5 archive::
 
-    from triqs_dft_tools.converters.wien2k_converter import *
+    from triqs_dft_tools.converters.wien2k import *
     from triqs_dft_tools.sumk_dft_tools import *
 
     Converter = Wien2kConverter(filename='case', repacking=True)
@@ -92,7 +92,7 @@ First we have to read the Wien2k files and store the relevant information in the
 
     SK = SumkDFTTools(hdf_file='case.h5', use_dft_blocks=True)
 
-The converter :meth:`convert_transport_input <dft.converters.wien2k_converter.Wien2kConverter.convert_transport_input>`
+The converter :meth:`convert_transport_input <dft.converters.wien2k.Wien2kConverter.convert_transport_input>`
 reads the required data of the Wien2k output and stores it in the `dft_transp_input` subgroup of your hdf file. 
 Additionally we need to read and set the self energy, the chemical potential and the double counting::
 

doc/reference/converters.rst

@@ -5,20 +5,20 @@ Converters
 
 Wien2k Converter
 ----------------
-.. autoclass:: triqs_dft_tools.converters.wien2k_converter.Wien2kConverter
+.. autoclass:: triqs_dft_tools.converters.wien2k.Wien2kConverter
    :members:
    :special-members:
    :show-inheritance:
 
 H(k) Converter
 --------------
-.. autoclass:: triqs_dft_tools.converters.hk_converter.HkConverter
+.. autoclass:: triqs_dft_tools.converters.hk.HkConverter
    :members:
    :special-members:
 
 Wannier90 Converter
 -------------------
-.. autoclass:: triqs_dft_tools.converters.wannier90_converter.Wannier90Converter
+.. autoclass:: triqs_dft_tools.converters.wannier90.Wannier90Converter
    :members:
    :special-members:
 
@@ -53,7 +53,7 @@ PLOVASP reference, the classes / functions are sorted the way the converter uses
 VASP Converter
 -------------------
 .. _refVASPconverter:
-.. autoclass:: triqs_dft_tools.converters.vasp_converter.VaspConverter
+.. autoclass:: triqs_dft_tools.converters.vasp.VaspConverter
    :members:
    :special-members:
 

doc/tutorials/images_scripts/Ce-gamma.py

@@ -1,5 +1,5 @@
 from triqs_dft_tools.sumk_dft import *
-from triqs_dft_tools.converters.wien2k_converter import *
+from triqs_dft_tools.converters.wien2k import *
 from triqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
 
 import os

doc/tutorials/images_scripts/Ce-gamma_DOS.py

@@ -1,5 +1,5 @@
 from triqs_dft_tools.sumk_dft_tools import *
-from triqs_dft_tools.converters.wien2k_converter import *
+from triqs_dft_tools.converters.wien2k import *
 from triqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
 
 # Creates the data directory, cd into it:

doc/tutorials/images_scripts/Sr2MgOsO6_noSOC.py

@@ -8,7 +8,7 @@ from triqs_cthyb import *
 import triqs.utility.mpi as mpi
 
 # Convert the input
-from triqs_dft_tools.converters.wien2k_converter import *
+from triqs_dft_tools.converters.wien2k import *
 Converter = Wien2kConverter(filename = "Sr2MgOsO6_noSOC")
 Converter.convert_dft_input()
 

doc/tutorials/images_scripts/converter.py

@@ -1,3 +1,3 @@
-from triqs_dft_tools.converters.vasp_converter import *
+from triqs_dft_tools.converters.vasp import *
 Converter = VaspConverter(filename = 'nio')
 Converter.convert_dft_input()

doc/tutorials/images_scripts/dft_dmft_cthyb.py

@@ -4,7 +4,7 @@ from h5 import HDFArchive
 from triqs_cthyb import *
 from triqs.gf import *
 from triqs_dft_tools.sumk_dft import *
-from triqs_dft_tools.converters.wien2k_converter import *
+from triqs_dft_tools.converters.wien2k import *
 
 dft_filename='SrVO3'
 beta = 40
@@ -49,7 +49,7 @@ p["fit_min_n"] = 30
 p["fit_max_n"] = 60
 
 # If conversion step was not done, we could do it here. Uncomment the lines it you want to do this.
-#from triqs_dft_tools.converters.wien2k_converter import *
+#from triqs_dft_tools.converters.wien2k import *
 #Converter = Wien2kConverter(filename=dft_filename, repacking=True)
 #Converter.convert_dft_input()
 #mpi.barrier()

doc/tutorials/images_scripts/nio_csc.py

@@ -11,7 +11,7 @@ from triqs.operators.util.U_matrix import *
 from triqs_cthyb import *
 import triqs_cthyb.version as cthyb_version
 import triqs_dft_tools.version as dft_tools_version
-from triqs_dft_tools.converters.vasp_converter import *
+from triqs_dft_tools.converters.vasp import *
 
 
 import warnings

doc/tutorials/sr2mgoso6_nosoc.rst

@@ -57,9 +57,9 @@ At the end of the run you see the density matrix in Wannier space:
 As you can see, there are off-diagonal elements between the :math:`d_{x^2-y^2}` and the :math:`d_{xy}` orbital.
 
 We convert the output to the hdf5 archive, using 
-the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.Wien2kConverter>`. A simple python script doing this is::
+the python module :class:`Wien2kConverter <dft.converters.wien2k.Wien2kConverter>`. A simple python script doing this is::
 
-  from triqs_dft_tools.converters.wien2k_converter import *
+  from triqs_dft_tools.converters.wien2k import *
   Converter = Wien2kConverter(filename = "Sr2MgOsO6_noSOC")
   Converter.convert_dft_input()
 

doc/tutorials/sr2mgoso6_soc.rst

@@ -58,9 +58,9 @@ At the end of the run you see the density matrix in Wannier space:
 As you can see, there are a lot of off-diagonal elements now, in particular also off-diagonal in spin space. This is just telling us that spin is not a good quantum number any more in the presence of SOC.
 
 We convert the output to the hdf5 archive, using 
-the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.Wien2kConverter>`. A simple python script doing this is::
+the python module :class:`Wien2kConverter <dft.converters.wien2k.Wien2kConverter>`. A simple python script doing this is::
 
-  from triqs_dft_tools.converters.wien2k_converter import *
+  from triqs_dft_tools.converters.wien2k import *
   Converter = Wien2kConverter(filename = "Sr2MgOsO6_SOC")
   Converter.convert_dft_input()
 

doc/tutorials/srvo3.rst

@@ -51,10 +51,10 @@ Then :program:`dmftproj` is executed in its default mode (i.e. without spin-pola
    dmftproj 
 
 This program produces the necessary files for the conversion to the hdf5 file structure. This is done using
-the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.Wien2kConverter>`.
+the python module :class:`Wien2kConverter <dft.converters.wien2k.Wien2kConverter>`.
 A simple python script that initialises the converter is::
 
-  from triqs_dft_tools.converters.wien2k_converter import *
+  from triqs_dft_tools.converters.wien2k import *
   Converter = Wien2kConverter(filename = "SrVO3")
 
 After initializing the interface module, we can now convert the input

doc/tutorials/svo_vasp/svo_notebook.ipynb

@@ -247,7 +247,7 @@
    ],
    "source": [
     "# import VASPconverter\n",
-    "from triqs_dft_tools.converters.vasp_converter import *\n",
+    "from triqs_dft_tools.converters.vasp import *\n",
     "\n",
     "\n",
     "# create Converter\n",

python/triqs_dft_tools/converters/__init__.py

@@ -20,10 +20,10 @@
 #
 ##########################################################################
 
-from .wien2k_converter import Wien2kConverter
+from .wien2k import Wien2kConverter
-from .hk_converter import HkConverter
+from .hk import HkConverter
-from .vasp_converter import VaspConverter
+from .vasp import VaspConverter
-from .wannier90_converter import Wannier90Converter
+from .wannier90 import Wannier90Converter
 
 __all__ =['Wien2kConverter','HkConverter','Wannier90Converter','VaspConverter']
 

python/triqs_dft_tools/converters/wien2k.py

@@ -251,7 +251,7 @@ class Wien2kConverter(ConverterTools):
             for it in things_to_set:
                 setattr(self, it, locals()[it])
         except StopIteration:  # a more explicit error if the file is corrupted.
-            raise IOError("Wien2k_converter : reading file %s failed!" % self.dft_file)
+            raise IOError("wien2k : reading file %s failed!" % self.dft_file)
 
         R.close()
         # Reading done!
@@ -472,7 +472,7 @@ class Wien2kConverter(ConverterTools):
         except KeyError:
             raise IOError("convert_bands_input : Needed data not found in hdf file. Consider calling convert_dft_input first!")
         except StopIteration:  # a more explicit error if the file is corrupted.
-            raise IOError("Wien2k_converter : reading file %s failed!" % self.band_file)
+            raise IOError("wien2k : reading file %s failed!" % self.band_file)
 
         # Reading done!
 
@@ -496,7 +496,7 @@ class Wien2kConverter(ConverterTools):
         - symmetries from :file:`case.outputs`,
 
         if those Wien2k files are present and stores the data in the hdf5 archive.
-        This function is automatically called by :meth:`convert_dft_input <triqs_dft_tools.converters.wien2k_converter.Wien2kConverter.convert_dft_input>`. 
+        This function is automatically called by :meth:`convert_dft_input <triqs_dft_tools.converters.wien2k.Wien2kConverter.convert_dft_input>`. 
 
         """
 
@@ -779,7 +779,7 @@ class Wien2kConverter(ConverterTools):
                                 next(R)      # imaginary part
 
         except StopIteration:  # a more explicit error if the file is corrupted.
-            raise IOError("Wien2k_converter : reading file %s failed!" %symm_file)
+            raise IOError("wien2k : reading file %s failed!" %symm_file)
 
         R.close()
         # Reading done!

test/python/basis_transformation.py

@@ -17,7 +17,7 @@ def call_diagonalize(SK):
     SK.block_structure.transformation = None
     return t_sumk_eal, t_solver_eal, t_sumk_dm, t_solver_dm
 
-SK = SumkDFT(hdf_file = 'SrVO3.h5', use_dft_blocks=True)
+SK = SumkDFT(hdf_file = 'SrVO3.ref.h5', use_dft_blocks=True)
 
 # only eal and dm are allowed
 SK.block_structure.transformation = None
@@ -71,7 +71,7 @@ for dmi in dm:
 
 
 # Test convert_operator
-SK = SumkDFT(hdf_file = 'SrVO3.h5', use_dft_blocks=True)
+SK = SumkDFT(hdf_file = 'SrVO3.ref.h5', use_dft_blocks=True)
 BS = SK.block_structure
 from triqs.operators.util import h_int_slater, U_matrix, t2g_submatrix, transform_U_matrix
 
@@ -93,7 +93,7 @@ H3 = BS.convert_operator(h_int_slater(spin_names=['up','down'], orb_names=[0,1,2
 for op in H3:
     for c_op in op[0]:
         assert(BS.gf_struct_solver_dict[0][c_op[1][0]][c_op[1][1]] is not None) # This crashes with a key error if the operator structure is not the solver structure
-        
+
 U_trafod = transform_U_matrix(U3x3, BS.transformation[0]['up'].conjugate()) # The notorious .conjugate()
 H4 = h_int_slater(spin_names=['up','down'], orb_names=range(3), U_matrix=U_trafod, map_operator_structure=BS.sumk_to_solver[0])
 assert( H4  == H3 ) # check that convert_operator does the same as transform_U_matrix

test/python/srvo3_Gloc.py

@@ -22,7 +22,7 @@
 from h5 import *
 from triqs.gf import *
 from triqs_dft_tools.sumk_dft import *
-from triqs_dft_tools.converters.wien2k_converter import *
+from triqs_dft_tools.converters.wien2k import *
 from triqs.operators.util import set_operator_structure
 from triqs.utility.comparison_tests import *
 from triqs.utility.h5diff import h5diff

test/python/srvo3_transp.py

@@ -20,7 +20,7 @@
 ################################################################################
 
 from numpy import *
-from triqs_dft_tools.converters.wien2k_converter import *
+from triqs_dft_tools.converters.wien2k import *
 from triqs_dft_tools.sumk_dft import *
 from triqs_dft_tools.sumk_dft_tools import *
 from triqs.utility.comparison_tests import *

test/python/test_w90_ef.py

@@ -2,7 +2,7 @@ import unittest
 import numpy as np
 import sys
 sys.path.insert(1, '../python/converters/')
-from triqs_dft_tools.converters.wannier90_converter import Wannier90Converter
+from triqs_dft_tools.converters.wannier90 import Wannier90Converter
 from triqs_dft_tools import SumkDFT
 
 class test_w90_conv(unittest.TestCase):