Elk Transport code and subsequent updates (#229)

* elk-transport
* minor updates
* specify explicitly fortran compiler and python exe in CMAKE

Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>

CMakeLists.txt

@@ -145,6 +145,8 @@ endif()
 # Python
 if(PythonSupport)
   add_subdirectory(python/${PROJECT_NAME})
+  # elk binary i/o code for wrappers
+  add_subdirectory(python/${PROJECT_NAME}/converters/elktools/elkwrappers)
 endif()
 
 # Docs

doc/guide/transport.rst

@@ -45,13 +45,17 @@ First perform a standard :ref:`DFT+DMFT calculation <full_charge_selfcons>` for
 real-frequency self energy.
 
 .. note::
-  If you use a CT-QMC impurity solver you need to perform an **analytic continuation** of
-  self energies and Green functions from Matsubara frequencies to the real-frequency axis!
-  This packages does NOT provide methods to do this, but a list of options available within the TRIQS framework
-  is given :ref:`here <ac>`. Keep in mind that all these methods have to be used very carefully. Especially for optics calculations
-  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.
+    If you use a CT-QMC impurity solver you need to perform an **analytic continuation** of
+    self energies and Green functions from Matsubara frequencies to the real-frequency axis!
+    This packages does NOT provide methods to do this, but a list of options available within the TRIQS framework
+    is given :ref:`here <ac>`. Keep in mind that all these methods have to be used very carefully. Especially for optics calculations
+    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.
 
+Below will describe the prerequisites from the different DFT codes.
+
+Prequisites from Wien2k
+^^^^^^^^^^^^^^^^^^^^^^^
 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.
@@ -61,8 +65,22 @@ Besides the self energy the Wien2k files read by the transport converter (:meth:
    * :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>`.
 
 
+These Wien2k files are read and the relevant information is stored in the hdf5 archive by using the following::
+
+    from triqs_dft_tools.converters.wien2k import *
+    from triqs_dft_tools.sumk_dft_tools import *
+
+    Converter = Wien2kConverter(filename='case', repacking=True)
+    Converter.convert_transport_input()
+
+    SK = SumkDFTTools(hdf_file='case.h5', use_dft_blocks=True)
+
+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.
+
+
 Wien2k optics package
----------------------
+^^^^^^^^^^^^^^^^^^^^^
 
 The basics steps to calculate the matrix elements of the momentum operator with the Wien2k optics package are:
     1) Perform a standard Wien2k calculation for your material.
@@ -79,22 +97,39 @@ You can read off the Fermi energy from the :file:`case.scf2` file. Please do not
 Furthermore it is necessary to set line 6 to "ON" and put a "1" in the following line to enable the printing of the matrix elements to :file:`case.pmat`.
 
 
-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 import *
+Prequisites from Elk
+^^^^^^^^^^^^^^^^^^^^
+
+The Elk transport converter (:meth:`convert_transport_input <dft.converters.elk.ElkConverter.convert_transport_input>`) reads in the following files:
+   * `LATTICE.OUT`: Real and reciprocal lattice structure and cell volumes.
+   * `SYMCRYS.OUT`: Crystal symmetries.
+   * `PMAT.OUT`: Fortran binary containing the velocity matrix elements.
+   * :file:`.h5`: The hdf5 archive has to be present and should contain the dft_input subgroup. Otherwise :meth:`convert_dft_input <dft.converters.elk.ElkConverter.convert_dft_input>` needs to be called before :meth:`convert_transport_input <dft.converters.elk.ElkConverter.convert_transport_input>`. It is recommended to call :meth:`convert_dft_input <dft.converters.elk.ElkConverter.convert_dft_input>` before :meth:`convert_transport_input <dft.converters.elk.ElkConverter.convert_transport_input>`.
+
+
+Except for `PMAT.OUT`, the other files are standard outputs from Elk's groundstate calculation and are used in :meth:`convert_dft_input <dft.converters.elk.ElkConverter.convert_dft_input>`. The `PMAT.OUT` file on the otherhand is generated by Elk by running **task 120**, see [#userguide2]_. Note that unlike in the Wien2k transport converter, the Elk transport converter uses the correlated band window stored in the `dft_misc_input` (which originates from running :meth:`convert_dft_input <dft.converters.elk.ElkConverter.convert_dft_input>`).
+
+These Elk files are then read and the relevant information is stored in the hdf5 archive by using the following::
+
+    from triqs_dft_tools.converters.elk import *
     from triqs_dft_tools.sumk_dft_tools import *
 
-    Converter = Wien2kConverter(filename='case', repacking=True)
+    Converter = ElkConverter(filename='case', repacking=True)
     Converter.convert_transport_input()
 
     SK = SumkDFTTools(hdf_file='case.h5', use_dft_blocks=True)
 
 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::
+reads the required data of the Elk output and stores it in the `dft_transp_input` subgroup of your hdf file.
+
+
+
+Using the transport code
+------------------------
+
+Once we have converted the transport data from the DFT codes (see above), we also need to read and set the self energy, the chemical potential and the double counting::
 
     with HDFArchive('case.h5', 'r') as ar:
         SK.set_Sigma([ar['dmft_output']['Sigma_w']])
@@ -108,18 +143,18 @@ As next step we can calculate the transport distribution :math:`\Gamma_{\alpha\b
                                                  with_Sigma=True, broadening=0.0, beta=40)
 
 Here the transport distribution is calculated in :math:`xx` direction for the frequencies :math:`\Omega=0.0` and :math:`0.1`. 
-To use the previously obtained self energy we set with_Sigma to True and the broadening to :math:`0.0`.
+To use the previously obtained self energy we set `with_Sigma` to **True** and the broadening to :math:`0.0`.
 As we also want to calculate the Seebeck coefficient and the thermal conductivity we have to include :math:`\Omega=0.0` in the mesh. 
 Note that the current version of the code repines the :math:`\Omega` values to the closest values on the self energy mesh.
 For complete description of the input parameters see the :meth:`transport_distribution reference <dft.sumk_dft_tools.SumkDFTTools.transport_distribution>`.
 
 The resulting transport distribution is not automatically saved, but this can be easily achieved with::
     
-    SK.save(['Gamma_w','Om_meshr','omega','directions'])
+    SK.save(['Gamma_w','Om_mesh','omega','directions'])
 
 You can retrieve it from the archive by::
       
-    SK.Gamma_w, SK.Om_meshr, SK.omega, SK.directions = SK.load(['Gamma_w','Om_meshr','omega','directions'])  
+    SK.Gamma_w, SK.Om_mesh, SK.omega, SK.directions = SK.load(['Gamma_w','Om_mesh','omega','directions'])  
 
 Finally the optical conductivity :math:`\sigma(\Omega)`, the Seebeck coefficient :math:`S` and the thermal conductivity :math:`\kappa^{\text{el}}` can be obtained with::
 
@@ -129,9 +164,44 @@ Finally the optical conductivity :math:`\sigma(\Omega)`, the Seebeck coefficient
 It is strongly advised to check convergence in the number of k-points!
 
 
+Example
+-------
+
+Here we present an example calculation of the DFT optical conductivity of SrVO3 comparing the results from the Elk and Wien2k inputs. The DFT codes used 4495 k-points in the 
+irreducible Brillouin zone with Wanner projectors generated within a correlated energy window of [-8, 7.5] eV. We assume that the required DFT files have been read and saved by the TRIQS
+interface routines as discussed previously. Below is an example script to generate the conductivities::
+
+    from sumk_dft_tools import *
+    import numpy
+
+    SK = SumkDFTTools(hdf_file=filename+'.h5', use_dft_blocks=True)
+
+    #Generate numpy mesh for omega values
+    om_mesh = list(numpy.linspace(0.0,5.0,51))
+
+    #Generate and save the transport distribution
+    SK.transport_distribution(directions=['xx'], Om_mesh=om_mesh, energy_window=[-8.0, 7.5], with_Sigma=False, broadening=-0.05, beta=40, n_om=1000)
+    SK.save(['Gamma_w','Om_mesh','omega','directions'])
+
+    #Generate and save conductivities
+    SK.conductivity_and_seebeck(beta=40)
+    SK.save(['seebeck','optic_cond','kappa'])
+
+The optic_cond variable can be loaded by using :meth:`SK.load` and then plotted to generate the following figure.
+
+.. image:: transport_plots/opt_comp.png
+    :width: 700
+    :align: center
+
+Note that the differences between the conductivities arise from the differences in the velocities generated in the DFT codes. The DMFT optical conductivity can easily be calculated by adjusting
+the above example script by setting `with_Sigma` to **True**. In this case however, the SK object will need the DMFT self-energy on the real frequency axis.
+ 
+
 References
 ----------
 
 .. [#transp1] `V. S. Oudovenko, G. Palsson, K. Haule, G. Kotliar, S. Y. Savrasov, Phys. Rev. B 73, 035120 (2006) <http://link.aps.org/doi/10.1103/PhysRevB.73.0351>`_
 .. [#transp2] `J. M. Tomczak, K. Haule, T. Miyake, A. Georges, G. Kotliar, Phys. Rev. B 82, 085104 (2010) <https://link.aps.org/doi/10.1103/PhysRevB.82.085104>`_
 .. [#userguide] `P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, ISBN 3-9501031-1-2 <http://www.wien2k.at/reg_user/textbooks/usersguide.pdf>`_
+.. [#userguide2] `J. K. Dewhurst, S. Sharma, L. Nordstrom, F. Cricchio, O. Granas, and E. K. U. Gross, The Elk Code Manual <https://elk.sourceforge.io/elk.pdf>`_
+

python/triqs_dft_tools/converters/elk.py

@@ -310,7 +310,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
         mpi.report("Reading SYMCRYS.OUT")
         [n_symm,spinmat,symmat,tr] = read_Elk.readsym(self)
         mpi.report("Reading LATTICE.OUT")
-        [amat,amatinv,bmat,bmatinv] = read_Elk.readlat(self)
+        [amat,amatinv,bmat,bmatinv,cell_vol] = read_Elk.readlat(self)
         #calculating atom permutations
         perm = Elk_tools.gen_perm(self,n_symm,ns,na,n_atoms,symmat,tr,atpos)
         #determine the cartesian lattice symmetries and the spin axis rotations
@@ -388,9 +388,12 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
            #remove "spatom"
            del shells[ish]['spatom']
         n_orbits=len(orbits)
-
         #Note that the T numpy array is defined for all shells.
 
+        #new variable: dft_code - this determines which DFT code the inputs come from.
+        #used for certain routines within dft_tools if treating the inputs differently is required.
+        dft_code = 'elk'
+
         # Save it to the HDF:
         ar = HDFArchive(self.hdf_file, 'a')
         if not (self.dft_subgrp in ar):
@@ -400,7 +403,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
         things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
                           'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
                           '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']
+                          'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr', 'dft_code']
         for it in things_to_save:
             ar[self.dft_subgrp][it] = locals()[it]
         del ar
@@ -647,3 +650,110 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
         del ar
         mpi.report('Converted the band character data')
 
+
+    def convert_transport_input(self):
+        """
+        Reads the necessary information for transport calculations on:
+
+        - the optical band window and the velocity matrix elements from :file:`case.pmat`
+
+        and stores the data in the hdf5 archive.
+
+        """
+
+        if not (mpi.is_master_node()):
+            return
+
+        # get needed data from hdf file
+        with HDFArchive(self.hdf_file, 'r') as ar:
+            if not (self.dft_subgrp in ar):
+                raise IOError("convert_transport_input: No %s subgroup in hdf file found! Call convert_dft_input first." % self.dft_subgrp)
+            things_to_read = ['SP', 'SO','n_k','n_orbitals']
+            for it in things_to_read:
+               if not hasattr(self, it):
+                  setattr(self, it, ar[self.dft_subgrp][it])
+            #from misc info
+            things_to_read = ['band_window','vkl','nstsv']
+            for it in things_to_read:
+               if not hasattr(self, it):
+                  setattr(self, it, ar[self.misc_subgrp][it])
+
+        #unlike in WIEN2k, Elk writes the velocities (momentum) matrix elements for all bands.
+        #Therefore, we can use the indices in the n_orbitals array to extract the desired elements.
+        #However, the PMAT.OUT file is in Fortran-binary, so the file is read in by python wrappers
+        #around the reading fortran code.
+
+        # Read relevant data from PMAT.OUT binary file
+        ###########################################
+        # band_window_optics: same as Elk converter's band_window, but rearranged to be compatible
+        #                     for the transport calculations.
+        # velocities_k: velocity (momentum) matrix elements between all bands in band_window_optics
+        #               and each k-point.
+
+        #load fortran wrapper module
+        import triqs_dft_tools.converters.elktools.elkwrappers.getpmatelk as et
+        #elk velocities for all bands
+        pmat=numpy.zeros([self.nstsv,self.nstsv,3],dtype=complex)
+
+        n_spin_blocks = self.SP + 1 - self.SO
+        #TRIQS' velocities array used in its transport routines
+        velocities_k = [[] for isp in range(n_spin_blocks)]
+        #TRIQS' band_window array used in its transport routines
+        band_window_optics = []
+
+
+        mpi.report("Reading PMAT.OUT")
+        #read velocities for each k-point
+        for ik in range(self.n_k):
+          #need to use a fortran array for wrapper
+          f_vkl = numpy.asfortranarray(self.vkl[ik,:])
+          #read the ik velocity using the wrapper
+          pmat[:,:,:]=et.getpmatelk(ik+1,self.nstsv,f_vkl)
+          #loop over spin
+          for isp in range(n_spin_blocks):
+            #no. correlated bands at ik
+            nu1=self.band_window[isp][ik,0]-1
+            nu2=self.band_window[isp][ik,1]-1
+            n_bands=nu2-nu1+1
+            #put into velocity array (code similar to that in wien.py.
+            if n_bands <= 0:
+                velocity_xyz = numpy.zeros((1, 1, 3), dtype=complex)
+            else:
+                velocity_xyz = numpy.zeros(
+                    (n_bands, n_bands, 3), dtype=complex)
+            #CHECK these lines
+            velocity_xyz[:,:,:]=pmat[nu1:nu2+1,nu1:nu2+1,:]
+            velocities_k[isp].append(velocity_xyz)
+
+        #rearrange Elk's band_window array into band_window_optics array format
+        for isp in range(n_spin_blocks):
+          band_window_optics_isp = []
+          for ik in range(self.n_k):
+            nu1=self.band_window[isp][ik,0]
+            nu2=self.band_window[isp][ik,1]
+            band_window_optics_isp.append((nu1, nu2))
+            n_bands=nu2-nu1+1
+          band_window_optics.append(numpy.array(band_window_optics_isp))
+
+        #read in the cell volume from LATTICE.OUT
+        mpi.report("Reading LATTICE.OUT")
+        [amat,amatinv,bmat,bmatinv,cell_vol] = read_Elk.readlat(self)
+
+        #read in the crystal symmetries
+        mpi.report("Reading SYMCRYS.OUT")
+        [n_symmetries,spinmat,rot_symmetries,tr] = read_Elk.readsym(self)
+
+
+        # Put data to HDF5 file
+        with HDFArchive(self.hdf_file, 'a') as ar:
+            if not (self.transp_subgrp in ar):
+                ar.create_group(self.transp_subgrp)
+            # The subgroup containing the data. If it does not exist, it is
+            # created. If it exists, the data is overwritten!!!
+            things_to_save = ['band_window_optics', 'velocities_k']
+            for it in things_to_save:
+                ar[self.transp_subgrp][it] = locals()[it]
+            things_to_save_misc = ['n_symmetries', 'rot_symmetries','cell_vol']
+            for it in things_to_save_misc:
+              ar[self.misc_subgrp][it] = locals()[it]
+        mpi.report("Reading complete!")

python/triqs_dft_tools/converters/elktools/elkwrappers/CMakeLists.txt

@@ -0,0 +1,34 @@
+
+# List the sources
+set(module_name "getpmatelk")
+set(fortran_src_file "${CMAKE_CURRENT_SOURCE_DIR}/getpmatelk.f90") 
+
+set(generated_module_file ${module_name}${TRIQS_PYTHON_MODULE_EXT})
+
+add_custom_target(${module_name} ALL
+  DEPENDS ${generated_module_file} 
+  )
+
+##generate the fortran python wrapper shared library
+add_custom_command(
+  OUTPUT ${generated_module_file}
+  COMMAND ${TRIQS_PYTHON_EXECUTABLE} -m numpy.f2py --f90exec=${CMAKE_Fortran_COMPILER} -c ${fortran_src_file} -m ${module_name} > elk_f2py.log
+  WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
+  )
+
+# where to install
+install(DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} DESTINATION
+${TRIQS_PYTHON_LIB_DEST_ROOT}/${PROJECT_NAME}/converters/elktools FILES_MATCHING PATTERN "*.so"
+PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE
+WORLD_READ WORLD_EXECUTE PATTERN "CMakeFiles" EXCLUDE)
+message(STATUS "foo include dir: ${CMAKE_CURRENT_BINARY_DIR}")
+message(STATUS "foo include dir: ${CMAKE_BINARY_DIR}")
+message(STATUS "foo include dir: ${TRIQS_PYTHON_LIB_DEST_ROOT}/${PROJECT_NAME}")
+
+# user warning
+message(STATUS "-----------------------------------------------------------------------------")
+message(STATUS "                             ********  USER NOTE ******** ")
+message(STATUS "  This version of DFTTools contains interface routines to read Elk's binary  ")
+message(STATUS "  files. ")
+message(STATUS "-----------------------------------------------------------------------------")
+

python/triqs_dft_tools/converters/elktools/elkwrappers/getpmatelk.f90

@@ -0,0 +1,65 @@
+
+! Copyright (C) 2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross.
+! This file is distributed under the terms of the GNU General Public License.
+
+! version 6.2.8 file modified by A. D. N. James for interface with TRIQS
+
+subroutine getpmatelk(ik,nstsv,vkl,pmat)
+!use modmain
+implicit none
+! arguments
+integer, intent(in) :: ik !Need to read this in for the interface
+integer, intent(in) :: nstsv !Need to read this in for the interface
+real(8), intent(in) :: vkl(3) !TRIQS uses reduced kpts set
+complex(8), intent(out) :: pmat(nstsv,nstsv,3)
+! local variables
+integer recl,nstsv_,i
+real(8) vkl_(3),t1
+
+!adnj - set up tolerance for lattice vectors, although this is an input in Elk,
+! it is not advised to change this in Elk. Therefore, it should be fine to set 
+!it as a constant here.
+real(8) epslat
+epslat=1.d-6
+
+! find the record length
+inquire(iolength=recl) vkl_,nstsv_,pmat
+!$OMP CRITICAL(u150)
+do i=1,2
+  open(150,file='PMAT.OUT',form='UNFORMATTED',access='DIRECT',recl=recl,err=10)
+  read(150,rec=ik,err=10) vkl_,nstsv_,pmat
+  exit
+10 continue
+  if (i.eq.2) then
+    write(*,*)
+    write(*,'("Error(getpmat): unable to read from PMAT.OUT")')
+    write(*,*)
+    stop
+  end if
+  close(150)
+end do
+!$OMP END CRITICAL(u150)
+!adnj edit - updated for vkl array from TRIQS
+t1=abs(vkl(1)-vkl_(1))+abs(vkl(2)-vkl_(2))+abs(vkl(3)-vkl_(3))
+if (t1.gt.epslat) then
+  write(*,*)
+  write(*,'("Error(getpmat): differing vectors for k-point ",I8)') ik
+  !write(*,'(" current  : ",3G18.10)') vkl(:,ik)
+  write(*,'(" current  : ",3G18.10)') vkl(:)
+  write(*,'(" PMAT.OUT : ",3G18.10)') vkl_
+  write(*,*)
+  stop
+end if
+if (nstsv.ne.nstsv_) then
+  write(*,*)
+  write(*,'("Error(getpmat): differing nstsv for k-point ",I8)') ik
+  write(*,'(" current  : ",I8)') nstsv
+  write(*,'(" PMAT.OUT : ",I8)') nstsv_
+  write(*,*)
+  stop
+end if
+
+return
+
+end subroutine
+

python/triqs_dft_tools/converters/elktools/readElkfiles.py

@@ -527,7 +527,7 @@ class readElkfiles:
 
     def readlat(self):
         """
-        Read in the symmetries in lattice coordinates
+        Read in information about the lattice.
         """
         dft_file='LATTICE.OUT'
         R = self.read_elk_file2( dft_file, self.fortran_to_replace)
@@ -552,9 +552,11 @@ class readElkfiles:
             x = next(R)
             for j in range(3):
               amatinv[i,j] = atof(x[j])
-          #reciprocal lattice matrices
+          #read in cell volume (for transport)
+          x = next(R)
+          cell_vol = atof(x[-1])    
           #cycling through information which is not needed
-          for i in range(5):
+          for i in range(4):
             x = next(R)
           #reading in the reciprocal lattice vectors as matrix
           for i in range(3):
@@ -572,7 +574,7 @@ class readElkfiles:
         except StopIteration:  # a more explicit error if the file is corrupted.
           raise IOError("Elk_converter : reading PROJ.OUT file failed!")
         R.close()
-        return amat,amatinv,bmat,bmatinv
+        return amat,amatinv,bmat,bmatinv,cell_vol
 
     def read_geometry(self):
       """

python/triqs_dft_tools/converters/hk.py

@@ -261,6 +261,10 @@ class HkConverter(ConverterTools):
 
         R.close()
 
+        #new variable: dft_code - this determines which DFT code the inputs come from.
+        #used for certain routines within dft_tools if treating the inputs differently is required.
+        dft_code = 'hk'
+
         # Save to the HDF5:
         with HDFArchive(self.hdf_file, 'a') as ar:
             if not (self.dft_subgrp in ar):
@@ -268,6 +272,6 @@ class HkConverter(ConverterTools):
             things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
                           'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
                           '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']
+                          'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr', 'dft_code']
             for it in things_to_save:
                 ar[self.dft_subgrp][it] = locals()[it]

python/triqs_dft_tools/converters/vasp.py

@@ -386,6 +386,10 @@ class VaspConverter(ConverterTools):
 
         proj_or_hk = self.proj_or_hk
 
+        #new variable: dft_code - this determines which DFT code the inputs come from.
+        #used for certain routines within dft_tools if treating the inputs differently is required.
+        dft_code = 'vasp'
+
         # Save it to the HDF:
         with HDFArchive(self.hdf_file,'a') as ar:
             if not (self.dft_subgrp in ar): ar.create_group(self.dft_subgrp)
@@ -394,7 +398,7 @@ class VaspConverter(ConverterTools):
                               'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat',
                               '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','proj_or_hk',
-                              'kpts','kpt_weights', 'kpt_basis']
+                              'kpts','kpt_weights', 'kpt_basis', 'dft_code']
             if self.proj_or_hk == 'hk' or self.proj_or_hk ==  True:
                 things_to_save.append('proj_mat_csc')
             for it in things_to_save: ar[self.dft_subgrp][it] = locals()[it]

python/triqs_dft_tools/converters/wannier90.py

@@ -300,6 +300,10 @@ class Wannier90Converter(ConverterTools):
         # n_orbitals required by triqs h5 standard, which actually contains the number of bands
         n_orbitals = np.full((n_k, n_spin_blocks), n_bands)
 
+        #new variable: dft_code - this determines which DFT code the inputs come from.
+        #used for certain routines within dft_tools if treating the inputs differently is required.
+        dft_code = 'w90'
+
         # Finally, save all required data into the HDF archive:
         if mpi.is_master_node():
             with HDFArchive(self.hdf_file, 'a') as archive:
@@ -310,7 +314,7 @@ class Wannier90Converter(ConverterTools):
                 things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
                               'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
                               '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', 'kpt_weights', 'kpts']
+                              'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr', 'kpt_weights', 'kpts', 'dft_code']
                 if self.bloch_basis:
                     np.append(things_to_save, 'kpt_basis')
                 for it in things_to_save:

python/triqs_dft_tools/converters/wien2k.py

@@ -259,6 +259,10 @@ class Wien2kConverter(ConverterTools):
         R.close()
         # Reading done!
 
+        #new variable: dft_code - this determines which DFT code the inputs come from.
+        #used for certain routines within dft_tools if treating the inputs differently is required.
+        dft_code = 'wien2k'
+
         # Save it to the HDF:
         with HDFArchive(self.hdf_file, 'a') as ar:
             if not (self.dft_subgrp in ar):
@@ -268,7 +272,7 @@ class Wien2kConverter(ConverterTools):
             things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
                           'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
                           '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']
+                          'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr', 'dft_code']
             for it in things_to_save:
                 ar[self.dft_subgrp][it] = locals()[it]
 

python/triqs_dft_tools/sumk_dft.py

@@ -126,7 +126,7 @@ class SumkDFT(object):
             req_things_to_read = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
                               'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
                               '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']
+                              'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr', 'dft_code']
             self.subgroup_present, self.values_not_read = self.read_input_from_hdf(
                 subgrp=self.dft_data, things_to_read=req_things_to_read)
             # test if all required properties have been found
@@ -1986,7 +1986,7 @@ class SumkDFT(object):
 
         return self.chemical_potential
 
-    def calc_density_correction(self, filename=None, dm_type='wien2k', spinave=False, kpts_to_write=None):
+    def calc_density_correction(self, filename=None, dm_type=None, spinave=False, kpts_to_write=None):
         r"""
         Calculates the charge density correction and stores it into a file.
 
@@ -2004,7 +2004,10 @@ class SumkDFT(object):
                    Name of the file to store the charge density correction.
         dm_type : string
                    DFT code to write the density correction for. Options:
-                   'vasp', 'wien2k', 'elk'
+                   'vasp', 'wien2k', 'elk' or 'qe'. Needs to be set for 'qe'
+        spinave : logical
+                   Elk specific and for magnetic calculations in DMFT only. 
+                   It averages the spin to keep the DFT part non-magnetic.            
         kpts_to_write : iterable of int
                    Indices of k points that are written to file. If None (default),
                    all k points are written. Only implemented for dm_type 'vasp'
@@ -2016,6 +2019,10 @@ class SumkDFT(object):
                          the corresponing total charge `dens`.
 
         """
+        #automatically set dm_type if required
+        if dm_type==None:
+            dm_type = self.dft_code
+
         assert dm_type in ('vasp', 'wien2k','elk', 'qe'), "'dm_type' must be either 'vasp', 'wienk', 'elk' or 'qe'"
         #default file names
         if filename is None:

python/triqs_dft_tools/sumk_dft_tools.py

@@ -962,6 +962,7 @@ class SumkDFTTools(SumkDFT):
         dens_mat : list of numpy array
                    A list of density matrices projected to all shells provided in the input.
         """
+        assert self.dft_code in ('wien2k'), "This routine has only been implemented for wien2k inputs"
 
         things_to_read = ['dens_mat_below', 'n_parproj',
                           'proj_mat_all', 'rot_mat_all', 'rot_mat_all_time_inv']
@@ -1063,13 +1064,20 @@ class SumkDFTTools(SumkDFT):
         r"""
         Reads the data for transport calculations from the hdf5 archive.
         """
+        assert self.dft_code in ('wien2k','elk'), "Transport has only been implemented for wien2k and elk inputs"
         thingstoread = ['band_window_optics', 'velocities_k']
         self.read_input_from_hdf(
             subgrp=self.transp_data, things_to_read=thingstoread)
-        thingstoread = ['band_window', 'lattice_angles', 'lattice_constants',
-                        'lattice_type', 'n_symmetries', 'rot_symmetries']
+        if(self.dft_code=="wien2k"):
+          thingstoread = ['band_window', 'lattice_angles', 'lattice_constants',
+                          'lattice_type', 'n_symmetries', 'rot_symmetries']
+        elif(self.dft_code=="elk"):
+          thingstoread = ['band_window', 'n_symmetries',
+                            'rot_symmetries','cell_vol']
         self.read_input_from_hdf(
             subgrp=self.misc_data, things_to_read=thingstoread)
+        if(self.dft_code=="wien2k"):
+          self.cell_vol = self.cellvolume(self.lattice_type, self.lattice_constants, self.lattice_angles)[1]
 
     def cellvolume(self, lattice_type, lattice_constants, latticeangle):
         r"""
@@ -1222,8 +1230,8 @@ class SumkDFTTools(SumkDFT):
             assert broadening != 0.0 and broadening is not None, "transport_distribution: Broadening necessary to calculate transport distribution!"
             self.omega = numpy.linspace(
                 energy_window[0] - max(Om_mesh), energy_window[1] + max(Om_mesh), n_om)
-            mesh = [energy_window[0] -
-                    max(Om_mesh), energy_window[1] + max(Om_mesh), n_om]
+            mesh = MeshReFreq(energy_window[0] -
+                    max(Om_mesh), energy_window[1] + max(Om_mesh), n_om)
             mu = 0.0
 
         # Define mesh for optic conductivity
@@ -1291,8 +1299,8 @@ class SumkDFTTools(SumkDFT):
                                                                               A_kw[isp][A_i, A_i, iw]).trace().real * self.bz_weights[ik])
 
         for direction in self.directions:
-            self.Gamma_w[direction] = (mpi.all_reduce(mpi.world, self.Gamma_w[direction], lambda x, y: x + y)
-                                       / self.cellvolume(self.lattice_type, self.lattice_constants, self.lattice_angles)[1] / self.n_symmetries)
+              self.Gamma_w[direction] = (mpi.all_reduce(mpi.world, self.Gamma_w[direction], lambda x, y: x + y) / self.cell_vol / self.n_symmetries)
+
 
     def transport_coefficient(self, direction, iq, n, beta, method=None):
         r"""

test/python/elk/CMakeLists.txt

@@ -4,6 +4,7 @@ set(all_tests
     elk_equiv_convert
     elk_bands_convert
     elk_bandcharacter_convert
+    elk_transport_convert
 )
 
 file(GLOB all_test_files RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.py)

test/python/elk/elk_transport_convert.py

@@ -0,0 +1,24 @@
+import os
+from h5 import *
+from triqs.utility.comparison_tests import *
+from triqs.utility.h5diff import h5diff
+import triqs.utility.mpi as mpi
+
+from triqs_dft_tools.converters import ElkConverter
+#get current working directory path
+cwd = format(os.getcwd())
+#location of test directory
+testdir = cwd+'/elk_transport_convert'
+#change to test directory
+os.chdir(testdir)
+
+Converter = ElkConverter(filename='SrVO3', repacking=True)
+Converter.hdf_file = 'elk_transport_convert.out.h5'
+Converter.convert_dft_input()
+Converter.convert_transport_input()
+
+if mpi.is_master_node():
+    h5diff('elk_transport_convert.out.h5','elk_transport_convert.ref.h5')
+
+#return to cwd
+os.chdir(cwd)

test/python/elk/elk_transport_convert/EFERMI.OUT

@@ -0,0 +1 @@
+  0.3195858311    

test/python/elk/elk_transport_convert/EIGVAL.OUT

@@ -0,0 +1,452 @@
+    10 : nkpt
+    41 : nstsv
+
+     1   0.000000000       0.000000000       0.000000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.080512267       2.000000000    
+     2  -1.131321703       2.000000000    
+     3  -1.131321703       2.000000000    
+     4  -1.131321703       2.000000000    
+     5 -0.9440995962       2.000000000    
+     6 -0.4008824873       2.000000000    
+     7 -0.3552791000       2.000000000    
+     8 -0.3552791000       2.000000000    
+     9 -0.2842140945       2.000000000    
+    10 -0.2842140945       2.000000000    
+    11 -0.2842140945       2.000000000    
+    12  0.1240445701       2.000000000    
+    13  0.1240445701       2.000000000    
+    14  0.1240445701       2.000000000    
+    15  0.1963657132       2.000000000    
+    16  0.1963657132       2.000000000    
+    17  0.1963657132       2.000000000    
+    18  0.2274578760       1.999999992    
+    19  0.2274578760       1.999999992    
+    20  0.2274578760       1.999999992    
+    21  0.2789989931       1.999610736    
+    22  0.2789989931       1.999610736    
+    23  0.2789989931       1.999610736    
+    24  0.3630465670      0.2125849074E-03
+    25  0.3630465670      0.2125849074E-03
+    26  0.4679515512      0.5451436638E-13
+    27  0.4679515512      0.5451436638E-13
+    28  0.4816851639      0.3026205990E-14
+    29  0.6363678094       0.000000000    
+    30  0.6363678094       0.000000000    
+    31  0.6363678094       0.000000000    
+    32  0.7998166430       0.000000000    
+    33  0.8808469236       0.000000000    
+    34  0.8808469236       0.000000000    
+    35  0.8808469236       0.000000000    
+    36   1.065275448       0.000000000    
+    37   1.106537298       0.000000000    
+    38   1.106537298       0.000000000    
+    39   1.106537298       0.000000000    
+    40   1.114329639       0.000000000    
+    41   1.114329639       0.000000000    
+
+
+     2  0.2500000000       0.000000000       0.000000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.080514726       2.000000000    
+     2  -1.131961789       2.000000000    
+     3  -1.131259898       2.000000000    
+     4  -1.131259898       2.000000000    
+     5 -0.9434733782       2.000000000    
+     6 -0.4030932930       2.000000000    
+     7 -0.3558005147       2.000000000    
+     8 -0.3545784259       2.000000000    
+     9 -0.2829968758       2.000000000    
+    10 -0.2829968758       2.000000000    
+    11 -0.2705339640       2.000000000    
+    12  0.9562813155E-01   2.000000000    
+    13  0.1229027827       2.000000000    
+    14  0.1229027827       2.000000000    
+    15  0.1683668952       2.000000000    
+    16  0.1683668952       2.000000000    
+    17  0.1776091949       2.000000000    
+    18  0.1784639199       2.000000000    
+    19  0.2167716847       1.999999999    
+    20  0.2167716847       1.999999999    
+    21  0.2813385282       1.999363080    
+    22  0.3214745569      0.8037742202    
+    23  0.3214745569      0.8037742202    
+    24  0.3633365372      0.1999973668E-03
+    25  0.4144489485      0.4246708330E-08
+    26  0.5095106025      0.8648154329E-17
+    27  0.5111416467      0.6134839477E-17
+    28  0.5351273961      0.3934381465E-19
+    29  0.6324102684       0.000000000    
+    30  0.6642607449       0.000000000    
+    31  0.6642607449       0.000000000    
+    32  0.7960190565       0.000000000    
+    33  0.8780457226       0.000000000    
+    34  0.8780457226       0.000000000    
+    35  0.8899244092       0.000000000    
+    36  0.9651419141       0.000000000    
+    37   1.041838225       0.000000000    
+    38   1.050394425       0.000000000    
+    39   1.073147780       0.000000000    
+    40   1.073147780       0.000000000    
+    41   1.117669614       0.000000000    
+
+
+     3  0.5000000000       0.000000000       0.000000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.080513814       2.000000000    
+     2  -1.132561075       2.000000000    
+     3  -1.131197618       2.000000000    
+     4  -1.131197618       2.000000000    
+     5 -0.9428429913       2.000000000    
+     6 -0.4084840747       2.000000000    
+     7 -0.3538218960       2.000000000    
+     8 -0.3493956129       2.000000000    
+     9 -0.2817566654       2.000000000    
+    10 -0.2817566654       2.000000000    
+    11 -0.2598241913       2.000000000    
+    12  0.6750008399E-01   2.000000000    
+    13  0.1234064938       2.000000000    
+    14  0.1234064938       2.000000000    
+    15  0.1468471185       2.000000000    
+    16  0.1475592965       2.000000000    
+    17  0.1475592965       2.000000000    
+    18  0.1641591895       2.000000000    
+    19  0.2112547815       2.000000000    
+    20  0.2112547815       2.000000000    
+    21  0.2837216985       1.998948331    
+    22  0.3521551601      0.2103206695E-02
+    23  0.3521551601      0.2103206695E-02
+    24  0.3636863396      0.1858002276E-03
+    25  0.4484244397      0.3325073415E-11
+    26  0.5555227437      0.5372873872E-21
+    27  0.5580564637       0.000000000    
+    28  0.6281545481       0.000000000    
+    29  0.6332768152       0.000000000    
+    30  0.6924711839       0.000000000    
+    31  0.6924711839       0.000000000    
+    32  0.7832042427       0.000000000    
+    33  0.7952492737       0.000000000    
+    34  0.8783043671       0.000000000    
+    35  0.8783043671       0.000000000    
+    36  0.9263470155       0.000000000    
+    37  0.9863700604       0.000000000    
+    38   1.036707628       0.000000000    
+    39   1.044288631       0.000000000    
+    40   1.044288631       0.000000000    
+    41   1.063730137       0.000000000    
+
+
+     4  0.2500000000      0.2500000000       0.000000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.080511824       2.000000000    
+     2  -1.131887251       2.000000000    
+     3  -1.131837766       2.000000000    
+     4  -1.131197033       2.000000000    
+     5 -0.9429401838       2.000000000    
+     6 -0.3974605375       2.000000000    
+     7 -0.3620566958       2.000000000    
+     8 -0.3528729546       2.000000000    
+     9 -0.2816876954       2.000000000    
+    10 -0.2755592785       2.000000000    
+    11 -0.2700482434       2.000000000    
+    12  0.8549464459E-01   2.000000000    
+    13  0.1039850679       2.000000000    
+    14  0.1197592033       2.000000000    
+    15  0.1234063156       2.000000000    
+    16  0.1534190222       2.000000000    
+    17  0.1754124394       2.000000000    
+    18  0.1903080757       2.000000000    
+    19  0.1940948092       2.000000000    
+    20  0.2141595996       2.000000000    
+    21  0.3194426267       1.015072311    
+    22  0.3245022138      0.5242393087    
+    23  0.3329176927      0.1139393554    
+    24  0.3879793546      0.1117036787E-05
+    25  0.4476081414      0.3948501584E-11
+    26  0.5410409716      0.1132975528E-19
+    27  0.5568849735      0.4033323986E-21
+    28  0.5593991787       0.000000000    
+    29  0.6584128149       0.000000000    
+    30  0.6721177465       0.000000000    
+    31  0.6729437336       0.000000000    
+    32  0.7949103648       0.000000000    
+    33  0.8324112924       0.000000000    
+    34  0.8621320579       0.000000000    
+    35  0.8969048533       0.000000000    
+    36  0.9027046018       0.000000000    
+    37   1.007408242       0.000000000    
+    38   1.029501374       0.000000000    
+    39   1.074339136       0.000000000    
+    40   1.076893891       0.000000000    
+    41   1.128751369       0.000000000    
+
+
+     5  0.5000000000      0.2500000000       0.000000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.080516644       2.000000000    
+     2  -1.132505567       2.000000000    
+     3  -1.131831469       2.000000000    
+     4  -1.131188930       2.000000000    
+     5 -0.9424033497       2.000000000    
+     6 -0.3957960711       2.000000000    
+     7 -0.3591814716       2.000000000    
+     8 -0.3541178510       2.000000000    
+     9 -0.2803661842       2.000000000    
+    10 -0.2742954844       2.000000000    
+    11 -0.2649640993       2.000000000    
+    12  0.6529285235E-01   2.000000000    
+    13  0.8559456474E-01   2.000000000    
+    14  0.9996644008E-01   2.000000000    
+    15  0.1245856132       2.000000000    
+    16  0.1368456129       2.000000000    
+    17  0.1700010221       2.000000000    
+    18  0.1826328474       2.000000000    
+    19  0.1855885093       2.000000000    
+    20  0.2170695333       1.999999999    
+    21  0.3223628472      0.7157458658    
+    22  0.3515221243      0.2402663417E-02
+    23  0.3543219376      0.1333364737E-02
+    24  0.3924661480      0.4343671841E-06
+    25  0.4810317048      0.3472496309E-14
+    26  0.5824775475       0.000000000    
+    27  0.6006434357       0.000000000    
+    28  0.6229744407       0.000000000    
+    29  0.6657928700       0.000000000    
+    30  0.6890579125       0.000000000    
+    31  0.6988920450       0.000000000    
+    32  0.7600560242       0.000000000    
+    33  0.7996811574       0.000000000    
+    34  0.8243744493       0.000000000    
+    35  0.8498666471       0.000000000    
+    36  0.8644616802       0.000000000    
+    37  0.9690775661       0.000000000    
+    38  0.9869076605       0.000000000    
+    39   1.034865758       0.000000000    
+    40   1.123730309       0.000000000    
+    41   1.128370388       0.000000000    
+
+
+     6  0.5000000000      0.5000000000       0.000000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.080520955       2.000000000    
+     2  -1.132455893       2.000000000    
+     3  -1.132455893       2.000000000    
+     4  -1.131189005       2.000000000    
+     5 -0.9419600614       2.000000000    
+     6 -0.3708405682       2.000000000    
+     7 -0.3675324333       2.000000000    
+     8 -0.3675324333       2.000000000    
+     9 -0.2789504718       2.000000000    
+    10 -0.2680552053       2.000000000    
+    11 -0.2680552053       2.000000000    
+    12  0.5666224095E-01   2.000000000    
+    13  0.5997879306E-01   2.000000000    
+    14  0.7470879262E-01   2.000000000    
+    15  0.1270249798       2.000000000    
+    16  0.1270249798       2.000000000    
+    17  0.1634405624       2.000000000    
+    18  0.1830815204       2.000000000    
+    19  0.1830815204       2.000000000    
+    20  0.2395374308       1.999999904    
+    21  0.3512454267      0.2546590200E-02
+    22  0.3512454267      0.2546590200E-02
+    23  0.3645272715      0.1556573220E-03
+    24  0.4011213198      0.7023398731E-07
+    25  0.5183058971      0.1357696728E-17
+    26  0.6064363025       0.000000000    
+    27  0.6159845550       0.000000000    
+    28  0.6990405455       0.000000000    
+    29  0.6990405455       0.000000000    
+    30  0.7103510551       0.000000000    
+    31  0.7103510551       0.000000000    
+    32  0.7116459075       0.000000000    
+    33  0.7967523170       0.000000000    
+    34  0.8017254737       0.000000000    
+    35  0.8017254737       0.000000000    
+    36  0.8135562157       0.000000000    
+    37  0.8435908413       0.000000000    
+    38  0.9580560026       0.000000000    
+    39   1.078260584       0.000000000    
+    40   1.131358055       0.000000000    
+    41   1.131358055       0.000000000    
+
+
+     7  0.2500000000      0.2500000000      0.2500000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.080515480       2.000000000    
+     2  -1.131875431       2.000000000    
+     3  -1.131806375       2.000000000    
+     4  -1.131806375       2.000000000    
+     5 -0.9424519916       2.000000000    
+     6 -0.3896791846       2.000000000    
+     7 -0.3569554902       2.000000000    
+     8 -0.3569554902       2.000000000    
+     9 -0.2818886539       2.000000000    
+    10 -0.2818886539       2.000000000    
+    11 -0.2672132865       2.000000000    
+    12  0.7778773439E-01   2.000000000    
+    13  0.1044082288       2.000000000    
+    14  0.1044082288       2.000000000    
+    15  0.1249079757       2.000000000    
+    16  0.1249079757       2.000000000    
+    17  0.1271323455       2.000000000    
+    18  0.2064216329       2.000000000    
+    19  0.2064216329       2.000000000    
+    20  0.2182249352       1.999999999    
+    21  0.3339101530      0.9346027504E-01
+    22  0.3374089046      0.4586259343E-01
+    23  0.3374089046      0.4586259343E-01
+    24  0.4469383856      0.4546378260E-11
+    25  0.4469383856      0.4546378260E-11
+    26  0.5645469555       0.000000000    
+    27  0.5734209778       0.000000000    
+    28  0.5734209778       0.000000000    
+    29  0.6611308349       0.000000000    
+    30  0.6611308349       0.000000000    
+    31  0.6990720112       0.000000000    
+    32  0.7649570882       0.000000000    
+    33  0.8586395019       0.000000000    
+    34  0.8600083874       0.000000000    
+    35  0.8600083874       0.000000000    
+    36  0.9037216713       0.000000000    
+    37   1.014153721       0.000000000    
+    38   1.014153721       0.000000000    
+    39   1.058271567       0.000000000    
+    40   1.081035969       0.000000000    
+    41   1.081035969       0.000000000    
+
+
+     8  0.5000000000      0.2500000000      0.2500000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.080519330       2.000000000    
+     2  -1.132445030       2.000000000    
+     3  -1.131812433       2.000000000    
+     4  -1.131767460       2.000000000    
+     5 -0.9419601107       2.000000000    
+     6 -0.3836050557       2.000000000    
+     7 -0.3586803274       2.000000000    
+     8 -0.3507878002       2.000000000    
+     9 -0.2892859169       2.000000000    
+    10 -0.2733919633       2.000000000    
+    11 -0.2729269023       2.000000000    
+    12  0.6420364400E-01   2.000000000    
+    13  0.8764166715E-01   2.000000000    
+    14  0.9832186024E-01   2.000000000    
+    15  0.1062635871       2.000000000    
+    16  0.1087541531       2.000000000    
+    17  0.1320397301       2.000000000    
+    18  0.2052526469       2.000000000    
+    19  0.2111116135       2.000000000    
+    20  0.2216634623       1.999999998    
+    21  0.3395176561      0.2966527106E-01
+    22  0.3566335978      0.8198117851E-03
+    23  0.3580795416      0.6047330188E-03
+    24  0.4456825310      0.5922207457E-11
+    25  0.4889223373      0.6595245603E-15
+    26  0.5891636945       0.000000000    
+    27  0.6102905989       0.000000000    
+    28  0.6180275857       0.000000000    
+    29  0.6198651204       0.000000000    
+    30  0.6847960902       0.000000000    
+    31  0.7249584754       0.000000000    
+    32  0.7388718839       0.000000000    
+    33  0.8161833084       0.000000000    
+    34  0.8171221211       0.000000000    
+    35  0.8709181696       0.000000000    
+    36  0.8867645532       0.000000000    
+    37   1.002014258       0.000000000    
+    38   1.012332882       0.000000000    
+    39   1.019115042       0.000000000    
+    40   1.021559343       0.000000000    
+    41   1.047306053       0.000000000    
+
+
+     9  0.5000000000      0.5000000000      0.2500000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.080522680       2.000000000    
+     2  -1.132393654       2.000000000    
+     3  -1.132393654       2.000000000    
+     4  -1.131754560       2.000000000    
+     5 -0.9415133934       2.000000000    
+     6 -0.3596386819       2.000000000    
+     7 -0.3591852398       2.000000000    
+     8 -0.3591852398       2.000000000    
+     9 -0.2880959662       2.000000000    
+    10 -0.2806251690       2.000000000    
+    11 -0.2806251690       2.000000000    
+    12  0.5632752636E-01   2.000000000    
+    13  0.7491772650E-01   2.000000000    
+    14  0.7929794789E-01   2.000000000    
+    15  0.1088909407       2.000000000    
+    16  0.1088909407       2.000000000    
+    17  0.1098550334       2.000000000    
+    18  0.2164950169       1.999999999    
+    19  0.2164950169       1.999999999    
+    20  0.2410648719       1.999999868    
+    21  0.3604113155      0.3701939464E-03
+    22  0.3604113155      0.3701939464E-03
+    23  0.3684696462      0.6788161140E-04
+    24  0.4636321561      0.1353371421E-12
+    25  0.5182938651      0.1361140024E-17
+    26  0.5766230558       0.000000000    
+    27  0.6015538186       0.000000000    
+    28  0.6015538186       0.000000000    
+    29  0.6440236851       0.000000000    
+    30  0.6771736402       0.000000000    
+    31  0.7573192704       0.000000000    
+    32  0.7573192704       0.000000000    
+    33  0.7888295933       0.000000000    
+    34  0.8361736752       0.000000000    
+    35  0.8661545522       0.000000000    
+    36  0.8942150917       0.000000000    
+    37  0.8942150917       0.000000000    
+    38  0.9782302280       0.000000000    
+    39   1.024092075       0.000000000    
+    40   1.057377171       0.000000000    
+    41   1.057377171       0.000000000    
+
+
+    10  0.5000000000      0.5000000000      0.5000000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.080527855       2.000000000    
+     2  -1.132357683       2.000000000    
+     3  -1.132357683       2.000000000    
+     4  -1.132357683       2.000000000    
+     5 -0.9410634384       2.000000000    
+     6 -0.3473114993       2.000000000    
+     7 -0.3473114993       2.000000000    
+     8 -0.3473114993       2.000000000    
+     9 -0.2965931205       2.000000000    
+    10 -0.2965931205       2.000000000    
+    11 -0.2965931205       2.000000000    
+    12  0.4838027108E-01   2.000000000    
+    13  0.7515130093E-01   2.000000000    
+    14  0.7515130093E-01   2.000000000    
+    15  0.9826324489E-01   2.000000000    
+    16  0.9826324489E-01   2.000000000    
+    17  0.9826324489E-01   2.000000000    
+    18  0.2427459837       1.999999811    
+    19  0.2427459837       1.999999811    
+    20  0.2427459837       1.999999811    
+    21  0.3727487023      0.2757673925E-04
+    22  0.3727487023      0.2757673925E-04
+    23  0.3727487023      0.2757673925E-04
+    24  0.5184055902      0.1329499565E-17
+    25  0.5184055902      0.1329499565E-17
+    26  0.5489625930      0.2137846515E-20
+    27  0.5489625930      0.2137846515E-20
+    28  0.5489625930      0.2137846515E-20
+    29  0.6285993875       0.000000000    
+    30  0.7678355226       0.000000000    
+    31  0.7678355226       0.000000000    
+    32  0.7814941986       0.000000000    
+    33  0.7814941986       0.000000000    
+    34  0.7814941986       0.000000000    
+    35  0.8648326754       0.000000000    
+    36  0.9932575682       0.000000000    
+    37  0.9932575682       0.000000000    
+    38  0.9932575682       0.000000000    
+    39   1.011442529       0.000000000    
+    40   1.011442529       0.000000000    
+    41   1.011442529       0.000000000    
+

test/python/elk/elk_transport_convert/GEOMETRY.OUT

@@ -0,0 +1,31 @@
+
+scale
+ 1.0
+
+scale1
+ 1.0
+
+scale2
+ 1.0
+
+scale3
+ 1.0
+
+avec
+   7.260500000       0.000000000       0.000000000    
+   0.000000000       7.260500000       0.000000000    
+   0.000000000       0.000000000       7.260500000    
+
+atoms
+   3                                    : nspecies
+'Sr.in'                                 : spfname
+   1                                    : natoms; atpos, bfcmt below
+    0.00000000    0.00000000    0.00000000    0.00000000  0.00000000  0.00000000
+'V.in'                                  : spfname
+   1                                    : natoms; atpos, bfcmt below
+    0.50000000    0.50000000    0.50000000    0.00000000  0.00000000  0.00000000
+'O.in'                                  : spfname
+   3                                    : natoms; atpos, bfcmt below
+    0.00000000    0.50000000    0.50000000    0.00000000  0.00000000  0.00000000
+    0.50000000    0.00000000    0.50000000    0.00000000  0.00000000  0.00000000
+    0.50000000    0.50000000    0.00000000    0.00000000  0.00000000  0.00000000

test/python/elk/elk_transport_convert/KPOINTS.OUT

@@ -0,0 +1,11 @@
+    10 : nkpt; k-point, vkl, wkpt, nmat below
+     1   0.000000000       0.000000000       0.000000000      0.1562500000E-01     401
+     2  0.2500000000       0.000000000       0.000000000      0.9375000000E-01     397
+     3  0.5000000000       0.000000000       0.000000000      0.4687500000E-01     372
+     4  0.2500000000      0.2500000000       0.000000000      0.1875000000         374
+     5  0.5000000000      0.2500000000       0.000000000      0.1875000000         386
+     6  0.5000000000      0.5000000000       0.000000000      0.4687500000E-01     392
+     7  0.2500000000      0.2500000000      0.2500000000      0.1250000000         386
+     8  0.5000000000      0.2500000000      0.2500000000      0.1875000000         386
+     9  0.5000000000      0.5000000000      0.2500000000      0.9375000000E-01     388
+    10  0.5000000000      0.5000000000      0.5000000000      0.1562500000E-01     396

test/python/elk/elk_transport_convert/LATTICE.OUT

@@ -0,0 +1,41 @@
+
++----------------------------+
+| Real-space lattice vectors |
++----------------------------+
+
+vector a1 :    7.260500000       0.000000000       0.000000000    
+vector a2 :    0.000000000       7.260500000       0.000000000    
+vector a3 :    0.000000000       0.000000000       7.260500000    
+
+Stored column-wise as a matrix :
+   7.260500000       0.000000000       0.000000000    
+   0.000000000       7.260500000       0.000000000    
+   0.000000000       0.000000000       7.260500000    
+
+Inverse of matrix :
+  0.1377315612       0.000000000       0.000000000    
+   0.000000000      0.1377315612       0.000000000    
+   0.000000000       0.000000000      0.1377315612    
+
+Unit cell volume :    382.7362428    
+
+
++----------------------------------+
+| Reciprocal-space lattice vectors |
++----------------------------------+
+
+vector b1 :   0.8653929216       0.000000000       0.000000000    
+vector b2 :    0.000000000      0.8653929216       0.000000000    
+vector b3 :    0.000000000       0.000000000      0.8653929216    
+
+Stored column-wise as a matrix :
+  0.8653929216       0.000000000       0.000000000    
+   0.000000000      0.8653929216       0.000000000    
+   0.000000000       0.000000000      0.8653929216    
+
+Inverse of matrix :
+   1.155544464       0.000000000       0.000000000    
+   0.000000000       1.155544464       0.000000000    
+   0.000000000       0.000000000       1.155544464    
+
+Brillouin zone volume :   0.6480970070    

test/python/elk/elk_transport_convert/PROJ.OUT

@@ -0,0 +1,8 @@
+   1      10       1       0       5 : nproj, nkpt, nspinor, spinorb, natmtot
+   1 : Proj index
+   2   1   2   3 : Species index, natoms, l, lm submatrix size
+     1 : Subset no. of equivalent atoms
+   1   2 : atom, spatom
+   3   4   5 : lm indices
+     1 : Cubic Harmonics
+

test/python/elk/elk_transport_convert/SYMCRYS.OUT

@@ -0,0 +1,580 @@
+
+(translation vectors and rotation matrices are in lattice coordinates)
+
+  48 : nsymcrys
+
+Crystal symmetry :    1
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    2
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0  -1   0
+   0   0  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    3
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0   0  -1
+   0  -1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    4
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0   0  -1
+   0   1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    5
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0   0   1
+   0  -1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    6
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0   0   1
+   0   1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    7
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0   1   0
+   0   0  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    8
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0   1   0
+   0   0   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    9
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+  -1   0   0
+   0   0  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   10
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+  -1   0   0
+   0   0   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   11
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+   0   0  -1
+  -1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   12
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+   0   0  -1
+   1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   13
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+   0   0   1
+  -1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   14
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+   0   0   1
+   1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   15
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+   1   0   0
+   0   0  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   16
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+   1   0   0
+   0   0   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   17
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0  -1
+  -1   0   0
+   0  -1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   18
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0  -1
+  -1   0   0
+   0   1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   19
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0  -1
+   0  -1   0
+  -1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   20
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0  -1
+   0  -1   0
+   1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   21
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0  -1
+   0   1   0
+  -1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   22
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0  -1
+   0   1   0
+   1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   23
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0  -1
+   1   0   0
+   0  -1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   24
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0  -1
+   1   0   0
+   0   1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   25
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0   1
+  -1   0   0
+   0  -1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   26
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0   1
+  -1   0   0
+   0   1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   27
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0   1
+   0  -1   0
+  -1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   28
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0   1
+   0  -1   0
+   1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   29
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0   1
+   0   1   0
+  -1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   30
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0   1
+   0   1   0
+   1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   31
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0   1
+   1   0   0
+   0  -1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   32
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0   1
+   1   0   0
+   0   1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   33
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   1   0
+  -1   0   0
+   0   0  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   34
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   1   0
+  -1   0   0
+   0   0   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   35
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   1   0
+   0   0  -1
+  -1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   36
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   1   0
+   0   0  -1
+   1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   37
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   1   0
+   0   0   1
+  -1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   38
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   1   0
+   0   0   1
+   1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   39
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   1   0
+   1   0   0
+   0   0  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   40
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   1   0
+   1   0   0
+   0   0   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   41
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   1   0   0
+   0  -1   0
+   0   0  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   42
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   1   0   0
+   0  -1   0
+   0   0   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   43
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   1   0   0
+   0   0  -1
+   0  -1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   44
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   1   0   0
+   0   0  -1
+   0   1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   45
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   1   0   0
+   0   0   1
+   0  -1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   46
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   1   0   0
+   0   0   1
+   0   1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   47
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   1   0   0
+   0   1   0
+   0   0  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   48
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0  -1   0
+   0   0   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1

test/python/elk/elk_transport_convert/WANPROJ_L02_S02_A0001.OUT

@@ -0,0 +1,141 @@
+      10       5       3 : number of k-points, lmmax, reduced lmmax
+       1   0.000000000       0.000000000       0.000000000     : k-point index, k-point (lattice coordinates)
+       1      12      28 : spinor index, minimum and maximum band indices
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000       -6.7105655955802212E-031  -6.3882801826833444E-034   6.6550957365569281E-017   2.1138614120121491E-017   4.6399095851368767E-017   0.0000000000000000        0.0000000000000000       -2.7914921757873600E-018  -8.3744765273620791E-018   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        5.7795494640664351E-015   1.2776560365366689E-033 -0.48033027589968202      -0.30182410550742983      -0.42211967324074606        0.0000000000000000        0.0000000000000000        3.5748250748869175E-034   1.0724475224660752E-033   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000       -5.8038606982369813E-015  -1.2776560365366689E-033  0.48033027589968202       0.30182410550742983       0.42211967324074606        0.0000000000000000        0.0000000000000000       -3.5748250748869175E-034  -1.0724475224660752E-033   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        6.7105655955802212E-031   6.3882801826833444E-034  -6.6550957365569281E-017  -2.1138614120121491E-017  -4.6399095851368767E-017   0.0000000000000000        0.0000000000000000        2.7914921757873600E-018   8.3744765273620791E-018   0.0000000000000000     
+
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000       -2.8255013034021984E-031   1.5172165433872943E-033  0.43321280875551299      -0.54988314907614744       -9.9775587396690527E-002   0.0000000000000000        0.0000000000000000        7.0219778256707301E-035   2.1065933477012192E-034   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        5.6510026068043968E-031   3.7367733404265051E-015  0.28567371515838208       0.32639043313926341      -0.55844408562618808        0.0000000000000000        0.0000000000000000       -1.3618381237664447E-034  -4.0855143712993341E-034   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000       -5.6510026068043968E-031   3.7629626999920564E-015  0.28567371515838241       0.32639043313926330      -0.55844408562618786        0.0000000000000000        0.0000000000000000        1.3618381237664447E-034   4.0855143712993341E-034   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        2.8255013034021984E-031  -1.5172165433872943E-033 -0.43321280875551299       0.54988314907614744        9.9775587396690527E-002   0.0000000000000000        0.0000000000000000       -7.0219778256707301E-035  -2.1065933477012192E-034   0.0000000000000000     
+
+       2  0.2500000000       0.000000000       0.000000000     : k-point index, k-point (lattice coordinates)
+       1      12      28 : spinor index, minimum and maximum band indices
+  -1.1479430934821716E-015  -4.1201831605635411E-002   3.2486659603760099E-002 -0.12807750971585008      -0.14798916110561403        6.5050108630656391E-015  -1.5203412994034713E-016  -5.5437384367849923E-002  -4.7068691699284550E-002   3.8676270967438337E-015  0.28354081699962441       0.35108151134858573        2.0116336114354248E-015  -9.6208564025172474E-016   6.0267012407814007E-016  -3.6044046536419372E-017  -8.7189011147812559E-016
+   8.5377531061272291E-030  -3.2486659603760328E-002  -4.1201831605645070E-002 -0.14798916110561686       0.12807750971585027       -4.8386162189772038E-029   1.1319321334491101E-030   4.7068691699284550E-002  -5.5437384367842069E-002 -0.50000000588867755      -0.35108151134858362       0.28354081699963019       -1.4965863616643814E-029   7.1586280823072410E-030  -4.4832527087694744E-030   2.6846185502485039E-031   6.4859609978193888E-030
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   9.6023541003411349E-030   3.2486659603757316E-002   4.1201831605643016E-002  0.14798916110561308      -0.12807750971584711       -5.4388032826178798E-029   1.2663340192084875E-030  -4.7068691699288519E-002   5.5437384367849549E-002 -0.50000000588868243       0.35108151134858584      -0.28354081699962064       -1.6806651697050644E-029   8.0332260598548725E-030  -5.0369932458614618E-030   2.9974335319816809E-031   7.2871449951516586E-030
+   1.1479430934821716E-015   4.1201831605635411E-002  -3.2486659603760099E-002  0.12807750971585008       0.14798916110561403       -6.5050108630656391E-015   1.5203412994034713E-016   5.5437384367849923E-002   4.7068691699284550E-002  -3.8676270967438337E-015 -0.28354081699962441      -0.35108151134858573       -2.0116336114354248E-015   9.6208564025172474E-016  -6.0267012407814007E-016   3.6044046536419372E-017   8.7189011147812559E-016
+
+   1.2026070503146559E-015   4.1201831605635363E-002  -3.2486659603760099E-002  0.12807750971584989       0.14798916110561408       -6.5050108630656391E-015   9.3099551480324920E-017   5.5437384367849923E-002   4.7068691699284480E-002  -3.8990903550046676E-015 -0.28354081699962458      -0.35108151134858545       -1.8585745323044683E-015   8.3089214385376231E-016  -5.7943794242433422E-016   1.6228362184643793E-017   8.3909173737863501E-016
+  -8.9875410208915991E-030  -3.2486659603757254E-002  -4.1201831605643023E-002 -0.14798916110561297       0.12807750971584725        4.8619734901916953E-029  -6.9690248987368002E-031   4.7068691699288415E-002  -5.5437384367849514E-002  0.50000000588868232      -0.35108151134858606       0.28354081699962030        1.3894100743379659E-029  -6.2126072080984171E-030   4.3312506232071474E-030  -1.2164973826120052E-031  -6.2721260719165434E-030
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+  -9.8628943930235077E-030   3.2486659603760279E-002   4.1201831605645146E-002  0.14798916110561680      -0.12807750971585041        5.3325135644498058E-029  -7.5837313976920981E-031  -4.7068691699284765E-002   5.5437384367842062E-002  0.50000000588867721       0.35108151134858406      -0.28354081699962996        1.5223248368559501E-029  -6.8005595393138963E-030   4.7480720351308591E-030  -1.3141386159899770E-031  -6.8758148150297549E-030
+  -1.2026070503146559E-015  -4.1201831605635363E-002   3.2486659603760099E-002 -0.12807750971584989      -0.14798916110561408        6.5050108630656391E-015  -9.3099551480324920E-017  -5.5437384367849923E-002  -4.7068691699284480E-002   3.8990903550046676E-015  0.28354081699962458       0.35108151134858545        1.8585745323044683E-015  -8.3089214385376231E-016   5.7943794242433422E-016  -1.6228362184643793E-017  -8.3909173737863501E-016
+
+       3  0.5000000000       0.000000000       0.000000000     : k-point index, k-point (lattice coordinates)
+       1      12      27 : spinor index, minimum and maximum band indices
+   3.8301697230931260E-035   0.0000000000000000       -3.8473417400210853E-031  -1.4998533703594799E-014 -0.32186355830931351        3.8170613586327409E-002   0.0000000000000000        0.0000000000000000        0.0000000000000000       -8.5114882735402794E-035 -0.57790552524403449      -0.24692524177247691        4.1150949961117418E-014  -5.1068929641241676E-035   0.0000000000000000        0.0000000000000000     
+   3.2684114970394673E-033   0.0000000000000000       -3.7571696679893411E-034   1.3809106840985814E-032   3.7975521566674866E-021   3.2021849668353347E-020   0.0000000000000000        0.0000000000000000        0.0000000000000000      -0.70710678846348274       -2.4566319383574014E-020   5.7495181961827470E-020   0.0000000000000000       -4.3578819960526231E-033   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+  -3.2684114970394673E-033   0.0000000000000000        3.7571696679893411E-034  -1.3809106840985814E-032  -3.7975521566674866E-021  -3.2021849668353347E-020   0.0000000000000000        0.0000000000000000        0.0000000000000000      -0.70710678846348252        2.4566319383574014E-020  -5.7495181961827470E-020   0.0000000000000000        4.3578819960526231E-033   0.0000000000000000        0.0000000000000000     
+  -3.8301697230931260E-035   0.0000000000000000        3.8473417400210853E-031   1.4998533703594799E-014  0.32186355830931351       -3.8170613586327409E-002   0.0000000000000000        0.0000000000000000        0.0000000000000000        8.5114882735402794E-035  0.57790552524403449       0.24692524177247691       -4.1150949961117418E-014   5.1068929641241676E-035   0.0000000000000000        0.0000000000000000     
+
+   6.4164108193376199E-017   0.0000000000000000        3.7571696679893412E-033  -1.2913794316588710E-031   1.5415557644344527E-019  -3.4300380962353796E-019   0.0000000000000000        0.0000000000000000        0.0000000000000000       -8.7157639921052461E-033  -7.3603942728612875E-018  -4.2755390331683307E-019  -2.4564375171018604E-032  -8.5552144257834928E-017   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        3.7774225529275110E-015  -1.3880436723964524E-013  -3.8170613586328082E-002 -0.32186355830931335        0.0000000000000000        0.0000000000000000        0.0000000000000000       -8.5114882735402794E-036  0.24692524177247693      -0.57790552524403405       -2.0961600145935875E-030   0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -3.7755202722709817E-015   1.3879660278213001E-013   3.8170613586328082E-002  0.32186355830931335        0.0000000000000000        0.0000000000000000        0.0000000000000000        8.5114882735402794E-036 -0.24692524177247699       0.57790552524403405        2.0961600145935875E-030   0.0000000000000000        0.0000000000000000        0.0000000000000000     
+  -6.4164108193376199E-017   0.0000000000000000       -3.7571696679893412E-033   1.2913794316588710E-031  -1.5415557644344527E-019   3.4300380962353796E-019   0.0000000000000000        0.0000000000000000        0.0000000000000000        8.7157639921052461E-033   7.3603942728612875E-018   4.2755390331683307E-019   2.4564375171018604E-032   8.5552144257834928E-017   0.0000000000000000        0.0000000000000000     
+
+       4  0.2500000000      0.2500000000       0.000000000     : k-point index, k-point (lattice coordinates)
+       1      12      28 : spinor index, minimum and maximum band indices
+  0.11405873451729223        0.0000000000000000      -0.23546202097124866       -1.0249723439205300E-014  -7.5095022555978797E-029   1.4256280234270332E-002   1.6008330212215150E-072  -4.0356122523790583E-016   8.0041651061075750E-073   1.0211551832557298E-015  -8.2276812085473522E-030  0.65046168029731499       -2.8615062075332712E-002   0.0000000000000000        8.5241414050527639E-002   3.0015619147903406E-073  -1.2637206311404530E-002
+   1.2970648841605209E-016   0.0000000000000000       -2.6776513017420174E-016  0.10777800260674454      -0.20344147977690030        1.6212103833065352E-017  -2.4476840433737368E-032 -0.17944970424762796       -1.2238420216868684E-032  0.45407235424606457      -0.45674014977267807        7.3969872414969147E-016  -3.2540771500809966E-017   0.0000000000000000        9.6935710631055850E-017  -4.5894075813257564E-033  -1.4370908646132197E-017
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   1.2970648841603394E-016   0.0000000000000000       -2.6776513017416427E-016  0.10777800260674460      -0.20344147977690041        1.6212103833063084E-017   2.4476840433737368E-032 -0.17944970424762796        1.2238420216868684E-032  0.45407235424606457      -0.45674014977267796        7.3969872414958813E-016  -3.2540771500805417E-017   0.0000000000000000        9.6935710631042292E-017   4.5894075813257564E-033  -1.4370908646130188E-017
+ -0.11405873451729223        0.0000000000000000       0.23546202097124866        1.0249723439205300E-014   7.5095022555978797E-029  -1.4256280234270332E-002  -1.6008330212215150E-072   4.0356122523790583E-016  -8.0041651061075750E-073  -1.0211551832557298E-015   8.2276812085473522E-030 -0.65046168029731499        2.8615062075332712E-002   0.0000000000000000       -8.5241414050527639E-002  -3.0015619147903406E-073   1.2637206311404530E-002
+
+   8.4830568833071528E-057   0.0000000000000000       -1.7512360856982293E-056  -8.4996316805575910E-030  -1.5967693001622960E-029   1.0603031559441650E-057  -2.1523961360357707E-017   1.4098841695660923E-029  -1.0761980680178853E-017  -3.5706112729657061E-029  -3.5848571791187747E-029   4.8377736766289603E-056  -2.1282298136282648E-057   0.0000000000000000        6.3397842108666782E-057  -4.0357427550670704E-018  -9.3988540587814491E-058
+  -1.2970648841600493E-016   0.0000000000000000        2.6776513017410441E-016 -0.10777800260674987      -0.20344147977689339       -1.6212103833059460E-017  -2.4476840433746263E-032  0.17944970424763437       -1.2238420216873132E-032 -0.45407235424593645      -0.45674014977280492       -7.3969872414942266E-016   3.2540771500798139E-017   0.0000000000000000       -9.6935710631020623E-017  -4.5894075813274246E-033   1.4370908646126974E-017
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   1.2970648841600493E-016   0.0000000000000000       -2.6776513017410441E-016  0.10777800260674987       0.20344147977689328        1.6212103833059460E-017  -2.4476840433742842E-032 -0.17944970424763437       -1.2238420216871421E-032  0.45407235424593645       0.45674014977280503        7.3969872414942266E-016  -3.2540771500798139E-017   0.0000000000000000        9.6935710631020623E-017  -4.5894075813267828E-033  -1.4370908646126974E-017
+  -8.4830568833071528E-057   0.0000000000000000        1.7512360856982293E-056   8.4996316805575910E-030   1.5967693001622960E-029  -1.0603031559441650E-057   2.1523961360357707E-017  -1.4098841695660923E-029   1.0761980680178853E-017   3.5706112729657061E-029   3.5848571791187747E-029  -4.8377736766289603E-056   2.1282298136282648E-057   0.0000000000000000       -6.3397842108666782E-057   4.0357427550670704E-018   9.3988540587814491E-058
+
+       5  0.5000000000      0.2500000000       0.000000000     : k-point index, k-point (lattice coordinates)
+       1      12      26 : spinor index, minimum and maximum band indices
+  -6.3668189435616237E-016 -0.18223854982126789       -4.9236733163543227E-015   7.4171311499880794E-016  -7.1437508893710305E-017  -2.4220390038509475E-002   8.5269507474275604E-016   1.3370319781479410E-015  -7.5133050247464681E-002   2.6175052499622367E-015   1.0144798346011778E-013  0.45708432412351058        1.4272285798483975E-015   1.8676002234447431E-015   4.0390906993363444E-002
+  -3.9006444403437280E-030  -1.1192009657532371E-015  -3.0238277993990591E-029  0.13007658391645993      -0.22022796738043829       -1.4874725434660121E-016  0.14953984256448338        8.2084132100147222E-030  -4.6142258308914335E-016  0.45904020626500547      -0.44888712188601743        9.6109557704032248E-014   8.7670860389131959E-030   1.1465900567272340E-029   2.4805696796291071E-016
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+  -3.5047980595012034E-030  -1.0001488463490106E-015  -2.7021759073373006E-029  0.13007658391648030       0.22022796738041847       -1.3292464837377286E-016  0.14953984256448932        7.3409867883768362E-030  -4.1233994454731150E-016  0.45904020626500514       0.44888712188601965       -1.0338072313387919E-013   7.8306949231194690E-030   1.0253874782319225E-029   2.2167054704958030E-016
+   6.3668189435616237E-016  0.18223854982126789        4.9236733163543227E-015  -7.4171311499880794E-016   7.1437508893710305E-017   2.4220390038509475E-002  -8.5269507474275604E-016  -1.3370319781479410E-015   7.5133050247464681E-002  -2.6175052499622367E-015  -1.0144798346011778E-013 -0.45708432412351058       -1.4272285798483975E-015  -1.8676002234447431E-015  -4.0390906993363444E-002
+
+  -5.3056824529680209E-016 -0.18223854982126789       -4.9236733163543227E-015   7.4036041072192792E-016   3.0045909029674252E-017  -2.4220390038509496E-002   8.5113996637112640E-016   1.3051978834301330E-015  -7.5133050247464597E-002   2.6127315571761811E-015   1.0168625660577876E-013  0.45708432412351024        1.4484513096602696E-015   1.8251547638209989E-015   4.0390906993363389E-002
+  -3.1541802740951059E-030  -1.0866470977127699E-015  -2.9358746130001496E-029  0.13007658391648030       0.22022796738041847       -1.4442068687788747E-016  0.14953984256448924        7.7797553366254320E-030  -4.4800132065244875E-016  0.45904020626500491       0.44888712188601987       -1.0319415938154905E-013   8.6386818504508475E-030   1.0879192393604050E-029   2.4084180817599187E-016
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+  -3.0284833209840673E-030  -1.0365749548733396E-015  -2.8005910114608585E-029  0.13007658391645993      -0.22022796738043829       -1.3776585544499688E-016  0.14953984256448336        7.4271620057299764E-030  -4.2735764878586052E-016  0.45904020626500536      -0.44888712188601754        9.5909708886168520E-014   8.2366865939716298E-030   1.0385743193524026E-029   2.2974394075787760E-016
+   5.3056824529680209E-016  0.18223854982126789        4.9236733163543227E-015  -7.4036041072192792E-016  -3.0045909029674252E-017   2.4220390038509496E-002  -8.5113996637112640E-016  -1.3051978834301330E-015   7.5133050247464597E-002  -2.6127315571761811E-015  -1.0168625660577876E-013 -0.45708432412351024       -1.4484513096602696E-015  -1.8251547638209989E-015  -4.0390906993363389E-002
+
+       6  0.5000000000      0.5000000000       0.000000000     : k-point index, k-point (lattice coordinates)
+       1      12      25 : spinor index, minimum and maximum band indices
+   1.9904393575877005E-044  -1.5213912285706144E-030   0.0000000000000000        8.3729592206912046E-018   7.3577767781499387E-018   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000       -2.3025874687632881E-017  -5.5396052311209310E-018   3.8836854682080942E-030   0.0000000000000000        0.0000000000000000     
+  -1.2336801708594021E-029   9.4296276028308642E-016   0.0000000000000000       0.22619354084849880       0.19876862389466571        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000      -0.62203863526044945      -0.14965114353276954       -2.4005413215827795E-015   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   1.2336801708593996E-029  -9.4296276028308445E-016   0.0000000000000000      -0.22619354084849885      -0.19876862389466565        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000       0.62203863526044945       0.14965114353276948        2.4005413215827748E-015   0.0000000000000000        0.0000000000000000     
+  -1.9904393575877005E-044   1.5213912285706144E-030   0.0000000000000000       -8.3729592206912046E-018  -7.3577767781499387E-018   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        2.3025874687632881E-017   5.5396052311209310E-018  -3.8836854682080942E-030   0.0000000000000000        0.0000000000000000     
+
+   3.3823515129924870E-015 -0.25852985192404110        0.0000000000000000       -8.2896497133453311E-016  -6.9643953468960711E-016   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        2.2240652965211908E-015  -2.3491838355034916E-014  0.65815069114715030        0.0000000000000000        0.0000000000000000     
+  -1.4707475819705201E-031   1.1241651056193009E-017   0.0000000000000000       0.19876862389466440      -0.22619354084849866        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000       0.14965114353277023      -0.62203863526045011       -2.2661669332034500E-014   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+  -4.0115646914573124E-031   3.0662372662402646E-017   0.0000000000000000       0.19876862389466440      -0.22619354084849866        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000       0.14965114353277012      -0.62203863526045011       -2.2717014727130095E-014   0.0000000000000000        0.0000000000000000     
+  -3.3823515129924870E-015  0.25852985192404110        0.0000000000000000        8.2896497133453311E-016   6.9643953468960711E-016   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000       -2.2240652965211908E-015   2.3491838355034916E-014 -0.65815069114715030        0.0000000000000000        0.0000000000000000     
+
+       7  0.2500000000      0.2500000000      0.2500000000     : k-point index, k-point (lattice coordinates)
+       1      12      28 : spinor index, minimum and maximum band indices
+   6.5185430169567571E-002  -3.5038568544752853E-002  -6.5914736754188663E-003 -0.15525577702516663        6.8417886978873995E-003   8.2533393249869927E-002   7.8168717743380516E-004  -1.6579945584513589E-002   0.0000000000000000       0.26850385997716292       0.30136108599967554      -0.21680511699339700        2.5889253990976670E-003   1.5209320034720263E-002   1.3345850802680949E-002   4.6941946680567836E-002  -2.6538822391732445E-002
+  0.13037086033913570        3.5038568544752832E-002   6.5914736754215351E-003  0.15525577702517801       -6.8417886979202924E-003  0.16506678649971773       -7.8168717743100878E-004   1.6579945584513235E-002   0.0000000000000000       0.53700771995465735      -0.30136108599945866       0.21680511699328650       -2.5889253990982360E-003  -1.5209320034722170E-002   2.6691701605374533E-002  -4.6941946680564117E-002   2.6538822391730377E-002
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   4.5796699765787707E-016  -1.1416767302579048E-002   6.0688580943984272E-002  -1.1850325639411172E-002 -0.26891089397617984       -3.1891156382357622E-014   2.8717308139104315E-002   1.3539219069360368E-003   0.0000000000000000        2.8532731732866523E-014 -0.37551747797341473      -0.52197271237544640       -2.6343315048716787E-002   4.4841503282434751E-003   9.7144514654701197E-017   4.5966588755524715E-002   8.1305836656931224E-002
+  -6.5185430169567571E-002   3.5038568544752853E-002   6.5914736754188663E-003  0.15525577702516663       -6.8417886978873995E-003  -8.2533393249869927E-002  -7.8168717743380516E-004   1.6579945584513589E-002   0.0000000000000000      -0.26850385997716292      -0.30136108599967554       0.21680511699339700       -2.5889253990976670E-003  -1.5209320034720263E-002  -1.3345850802680949E-002  -4.6941946680567836E-002   2.6538822391732445E-002
+
+   6.5185430169567432E-002  -3.5038568544752728E-002  -6.5914736754187509E-003 -0.15525577702516671        6.8417886978873821E-003   8.2533393249869955E-002   7.8168717743375485E-004  -1.6579945584513561E-002   0.0000000000000000       0.26850385997716264       0.30136108599967532      -0.21680511699339683        2.5889253990975781E-003   1.5209320034720286E-002   1.3345850802680918E-002   4.6941946680567830E-002  -2.6538822391732407E-002
+   4.5796699765787707E-016  -1.1416767302579090E-002   6.0688580943984292E-002  -1.1850325639411172E-002 -0.26891089397617984       -3.1891156382357622E-014   2.8717308139104281E-002   1.3539219069360420E-003   0.0000000000000000        2.8088642523016460E-014 -0.37551747797341473      -0.52197271237544651       -2.6343315048716776E-002   4.4841503282434759E-003   9.5409791178724390E-017   4.5966588755524763E-002   8.1305836656931169E-002
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+  0.13037086033913564        3.5038568544752853E-002   6.5914736754213929E-003  0.15525577702517812       -6.8417886979203479E-003  0.16506678649971770       -7.8168717743102439E-004   1.6579945584513207E-002   0.0000000000000000       0.53700771995465746      -0.30136108599945843       0.21680511699328692       -2.5889253990982568E-003  -1.5209320034722151E-002   2.6691701605374596E-002  -4.6941946680564152E-002   2.6538822391730353E-002
+  -6.5185430169567432E-002   3.5038568544752728E-002   6.5914736754187509E-003  0.15525577702516671       -6.8417886978873821E-003  -8.2533393249869955E-002  -7.8168717743375485E-004   1.6579945584513561E-002   0.0000000000000000      -0.26850385997716264      -0.30136108599967532       0.21680511699339683       -2.5889253990975781E-003  -1.5209320034720286E-002  -1.3345850802680918E-002  -4.6941946680567830E-002   2.6538822391732407E-002
+
+       8  0.5000000000      0.2500000000      0.2500000000     : k-point index, k-point (lattice coordinates)
+       1      12      26 : spinor index, minimum and maximum band indices
+  -6.3902110296014757E-017  -9.3076033745933400E-018   1.4574573712154764E-018   6.3625020862179494E-017   6.9786660235996577E-018   3.9635343096053287E-017  -1.0602157366543321E-017  -2.0603807915533907E-020   4.4108003956556141E-019   3.4956394117262753E-018  -1.8376999757161989E-019  -3.0927763597852459E-018   0.0000000000000000       -3.1137320462453242E-019  -2.0826701349418139E-020
+   1.8469445908623847E-017  0.18939373930528577        5.3672720102345376E-015   3.6744061299585066E-014  0.19906928784828620        1.6855865508930965E-016  -4.5690151792572493E-035  -5.1234444209252668E-002   6.4757479001692958E-002   4.3669839910413437E-016 -0.45697153295168591      -0.45406815591303057        0.0000000000000000        1.7732931159954541E-017  -5.1788702007069407E-002
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+  -1.8469445908623835E-017 -0.18939373930528572       -5.3680060741837366E-015  -3.6728848115247388E-014 -0.19906928784828609       -1.6855865508930965E-016   5.3787778486691807E-036   5.1234444209252668E-002  -6.4757479001692930E-002  -4.3669839910413427E-016  0.45697153295168591       0.45406815591303057        0.0000000000000000       -1.7732931159954553E-017   5.1788702007069379E-002
+   6.3902110296014757E-017   9.3076033745933400E-018  -1.4574573712154764E-018  -6.3625020862179494E-017  -6.9786660235996577E-018  -3.9635343096053287E-017   1.0602157366543321E-017   2.0603807915533907E-020  -4.4108003956556141E-019  -3.4956394117262753E-018   1.8376999757161989E-019   3.0927763597852459E-018   0.0000000000000000        3.1137320462453242E-019   2.0826701349418139E-020
+
+  -5.1382803247400577E-020  0.18939373930528286       -9.8521484661681720E-018  -1.4975546199713079E-014 -0.19906928784828906       -4.6893752270371995E-019  -3.4045953094161118E-035  -5.1234444209262001E-002  -6.4757479001681537E-002  -1.2149139736317286E-018 -0.45697153295107440       0.45406815591364624        0.0000000000000000       -4.9333787126022779E-020  -5.1788702007072474E-002
+  -2.7423270555167738E-002  -1.2886061741333177E-016  0.12444747797607369        1.0236327120419281E-014  -1.3662752402271416E-016 -0.25027440594582290       -1.9614254233517326E-020   3.4854439737542258E-017  -4.4448481912953314E-017 -0.64840593534262703        3.1087458843089252E-016   3.1166500806526016E-016   0.0000000000000000       -2.6329699945602331E-002   3.5231497502317978E-017
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+  -2.7423270555167752E-002  -1.2973986782186648E-016  0.12444747797607361        1.0223036072694910E-014  -1.3569121362929055E-016 -0.25027440594582290        1.9614254233517085E-020   3.5101685432529068E-017  -4.4137131296789429E-017 -0.64840593534262703        3.1307982840172554E-016   3.0948187181129249E-016   0.0000000000000000       -2.6329699945602310E-002   3.5481417918511137E-017
+   5.1382803247400577E-020 -0.18939373930528286        9.8521484661681720E-018   1.4975546199713079E-014  0.19906928784828906        4.6893752270371995E-019   3.4045953094161118E-035   5.1234444209262001E-002   6.4757479001681537E-002   1.2149139736317286E-018  0.45697153295107440      -0.45406815591364624        0.0000000000000000        4.9333787126022779E-020   5.1788702007072474E-002
+
+       9  0.5000000000      0.5000000000      0.2500000000     : k-point index, k-point (lattice coordinates)
+       1      12      26 : spinor index, minimum and maximum band indices
+   0.0000000000000000       -1.8230783598022972E-014  0.19293299718525062        2.5466225671343455E-016   1.0409089582396298E-015   1.5326428947128836E-028   1.1573175490054142E-016  -1.3550276889043726E-016   0.0000000000000000       -1.8661991535287374E-014  -3.5152784546027826E-014 -0.46127742169477443        0.0000000000000000        1.9322950357351540E-015   0.0000000000000000     
+   0.0000000000000000        7.1307488708024601E-029  -7.5579680122416447E-016 -0.27507746919793985       -9.1363091035742541E-002   2.7706028680412377E-014   1.4396808402775799E-002   4.5999674987817193E-002   0.0000000000000000      -0.58187627301991085       0.27401082087626072        1.8070107492244622E-015   0.0000000000000000       -7.5695833700634030E-030   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -1.1638664467388150E-028   1.2328740225980597E-015  -9.1363091035743693E-002  0.27507746919793874        6.6430297191598048E-014   4.5999674987818318E-002  -1.4396808402775334E-002   0.0000000000000000      -0.27401082087626039      -0.58187627301991118        5.6651283044966971E-014   0.0000000000000000        1.2347687478599862E-029   0.0000000000000000     
+   0.0000000000000000        1.8230783598022972E-014 -0.19293299718525062       -2.5466225671343455E-016  -1.0409089582396298E-015  -1.5326428947128836E-028  -1.1573175490054142E-016   1.3550276889043726E-016   0.0000000000000000        1.8661991535287374E-014   3.5152784546027826E-014  0.46127742169477443        0.0000000000000000       -1.9322950357351540E-015   0.0000000000000000     
+
+   0.0000000000000000        1.8209780391112807E-014 -0.19293299718525059       -2.6360054071206119E-016  -1.0849558116118420E-015  -1.6039482283692331E-028  -1.2080760720516328E-016   1.4098863375687541E-016   0.0000000000000000        1.8621223863448538E-014   3.5178394099917911E-014  0.46127742169477443        0.0000000000000000       -1.9322950357351540E-015   0.0000000000000000     
+   0.0000000000000000        1.1931507925383082E-028  -1.2629814828551432E-015   9.1363091035743665E-002 -0.27507746919793874       -6.6430297191598061E-014  -4.5999674987818290E-002   1.4396808402775303E-002   0.0000000000000000       0.27401082087626039       0.58187627301991096       -5.6564282479981723E-014   0.0000000000000000       -1.2649224783478277E-029   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -7.6399142749002089E-029   8.0827335401526789E-016  0.27507746919793996        9.1363091035742680E-002  -2.7811681194123867E-014  -1.4396808402775827E-002  -4.5999674987817159E-002   0.0000000000000000       0.58187627301991085      -0.27401082087626094       -1.9324752852243200E-015   0.0000000000000000        8.0951553765635636E-030   0.0000000000000000     
+   0.0000000000000000       -1.8209780391112807E-014  0.19293299718525059        2.6360054071206119E-016   1.0849558116118420E-015   1.6039482283692331E-028   1.2080760720516328E-016  -1.4098863375687541E-016   0.0000000000000000       -1.8621223863448538E-014  -3.5178394099917911E-014 -0.46127742169477443        0.0000000000000000        1.9322950357351540E-015   0.0000000000000000     
+
+      10  0.5000000000      0.5000000000      0.5000000000     : k-point index, k-point (lattice coordinates)
+       1      12      28 : spinor index, minimum and maximum band indices
+   1.8148523246257962E-036  -1.8037678867527362E-031   0.0000000000000000       0.10927326990241099       -8.6606668049354504E-002 -0.25411162833313000        0.0000000000000000        0.0000000000000000        0.0000000000000000       0.36421554683710755       0.10704988537924737      -0.52141469054033052        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   7.2594092985031848E-036  -6.9437201456989725E-015   0.0000000000000000      -0.22220175151177129       0.12479335934108761      -0.13808360224645710        0.0000000000000000        0.0000000000000000        0.0000000000000000      -0.49331257156752850       0.30519835063327877      -0.28192657826638168        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   7.2594092985031848E-036  -6.9472764684368455E-015   0.0000000000000000      -0.22220175151177129       0.12479335934108766      -0.13808360224645716        0.0000000000000000        0.0000000000000000        0.0000000000000000      -0.49331257156752861       0.30519835063327866      -0.28192657826638179        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+  -1.8148523246257962E-036   1.8037678867527362E-031   0.0000000000000000      -0.10927326990241099        8.6606668049354504E-002  0.25411162833313000        0.0000000000000000        0.0000000000000000        0.0000000000000000      -0.36421554683710755      -0.10704988537924737       0.52141469054033052        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+
+  -2.2364641157415879E-018  -3.9333031062017203E-018   0.0000000000000000       -1.8675142556531655E-018   7.9250467726595417E-020   6.0409650092118317E-019   0.0000000000000000        0.0000000000000000        0.0000000000000000       -2.3004004700794433E-018  -7.1582385332678389E-018  -3.7238990687529476E-018   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+  -2.9037637194012739E-035   8.5695585101572758E-031   0.0000000000000000       0.15066458186921941       0.24686025324795799       -1.9346349950785817E-002   0.0000000000000000        0.0000000000000000        0.0000000000000000       0.19993915125460091       0.55801452565309440       0.25422440281092951        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+  -8.7112911582038217E-035  -8.5655986057627803E-031   0.0000000000000000      -0.15066458186921936      -0.24686025324795799        1.9346349950785831E-002   0.0000000000000000        0.0000000000000000        0.0000000000000000      -0.19993915125460079      -0.55801452565309440      -0.25422440281092951        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   2.2364641157415879E-018   3.9333031062017203E-018   0.0000000000000000        1.8675142556531655E-018  -7.9250467726595417E-020  -6.0409650092118317E-019   0.0000000000000000        0.0000000000000000        0.0000000000000000        2.3004004700794433E-018   7.1582385332678389E-018   3.7238990687529476E-018   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
+

test/python/elk/elk_transport_convert/elk.in

@@ -0,0 +1,42 @@
+tasks
+ 0
+ 120
+ 805
+
+ngridk
+ 4 4 4
+
+!   Path for species files
+sppath
+  '/home/elk-6.2.8/species/'
+
+!   Maximum length for G+k vectors
+rgkmax
+ 7.0
+
+avec
+   7.260500000       0.000000000       0.000000000
+   0.000000000       7.260500000       0.000000000
+   0.000000000       0.000000000       7.260500000
+
+atoms
+   3                                    : nspecies
+'Sr.in'                                 : spfname
+   1                                    : natoms; atposl, bfcmt below
+    0.50000000    0.50000000    0.50000000    0.00000000  0.00000000  0.00000000
+'V.in'                                  : spfname
+   1                                    : natoms; atposl, bfcmt below
+    0.00000000    0.00000000    0.00000000    0.00000000  0.00000000  0.00000000
+'O.in'                                  : spfname
+   3                                    : natoms; atposl, bfcmt below
+    0.50000000    0.00000000    0.00000000    0.00000000  0.00000000  0.00000000
+    0.00000000    0.50000000    0.00000000    0.00000000  0.00000000  0.00000000
+    0.00000000    0.00000000    0.50000000    0.00000000  0.00000000  0.00000000
+
+
+!Wannier projectors
+wanproj		!projector flag
+ 1		!number of projectors - next 3 lines are repeated for each projector
+ 2 2 3		!species, l, reduced max lm (rlmmax) value
+ 7 8 9 		!the lm quanties which will be projected (vector length eq. rlmmax)
+-0.294 0.27562	![-8.0, 7.5] eV energy window