Merge branch 'develop' of fleur-git:fleur into develop

TODO

@@ -2,6 +2,5 @@ List of BUGS/ things not tested or implemented:
 -omp bug in vmtxc oder xcall
 -Wannier part
 -Hybrid functionals
--vdW
 -one-dimensional code
 

inpgen/atom_input.f

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_atominput
       use m_juDFT
 

inpgen/inpgen.f90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
 PROGRAM inpgen
 !----------------------------------------------------------------------------+
 !   Set up a FLEUR inp-file from basic input data; for use and docu please   !

inpgen/set_inp.f90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_setinp
       use m_juDFT
 !---------------------------------------------------------------------

io/calculator.f

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_calculator
       use m_juDFT
       !

io/cdn_read.F

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_cdnread
       use m_juDFT
 !------------------------------------------------------------------------

io/eig66_da.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
 MODULE m_eig66_da
 #include "juDFT_env.h"
   ! Do the IO of the eig-file in fortran direct-access

io/eig66_data.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
 module m_eig66_data
 #include "juDFT_env.h"
 #ifdef CPP_HDF

io/eig66_hdf.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
 MODULE m_eig66_hdf
 #include "juDFT_env.h"
   !*****************************************************************

io/eig66_io.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
 MODULE m_eig66_io
 #include "juDFT_env.h"
   USE m_eig66_data

io/inpnoco.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_inpnoco
       use m_juDFT
 !**********************************************************************

io/write_gw.F

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_writegw
       CONTAINS
       SUBROUTINE write_gw(

io/xml/dropInputSchema.c

+/*--------------------------------------------------------------------------------
+ * Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+ * This file is part of FLEUR and available as free software under the conditions
+ * of the MIT license as expressed in the LICENSE file in more detail.
+ *--------------------------------------------------------------------------------
+ */
+
 #include <stdio.h>
 #include "inputSchema.h"
 

io/xml/xmlInterfaceWrapper.c

+/*--------------------------------------------------------------------------------
+ * Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+ * This file is part of FLEUR and available as free software under the conditions
+ * of the MIT license as expressed in the LICENSE file in more detail.
+ *--------------------------------------------------------------------------------
+ */
+
+/*
+ * Wrapper routines for XML IO - C side
+ *                                GM'16
+ */
+
 #include <stdio.h>
 #include <assert.h>
 #include <libxml/parser.h>

io/xmlIntWrapFort.f90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!
+! Wrapper routines for XML IO - Fortran side
+!
+!                                   GM'16
+!
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 MODULE m_xmlIntWrapFort
 
 CONTAINS

io/xsf_io.f90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
 MODULE m_xsf_io
   USE m_types
   !-----------------------------------------------

juDFT/hdf_accessprp.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
 module m_hdf_accessprp
     USE hdf5
 #include "juDFT_env.h"

juDFT/hdf_tools.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_hdf_tools 
 !-----------------------------------------------                        
 !     major rewrite of hdf_tools                                        

juDFT/hdf_tools_attr.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_hdf_tools1 
 !-----------------------------------------------                        
 !    major rewrite of hdf_tools!                                        

juDFT/hdf_tools_exists.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_hdf_tools3 
 !-----------------------------------------------                        
 !     major rewrite of hdf_tools                                        

juDFT/hdf_tools_misc.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_hdf_tools4 
       USE hdf5
 #include "juDFT_env.h"

juDFT/hdf_tools_rw.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_hdf_tools2 
 #include "juDFT_env.h"
 !-----------------------------------------------                        

juDFT/hdf_tools_rw_var.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_hdf_tools6 
 !-----------------------------------------------                        
 !     major rewrite of hdf_tools                                        

juDFT/hdf_tools_stride.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_hdf_tools5 
 !-----------------------------------------------                        
 !     major rewrite of hdf_tools                                        

juDFT/juDFT.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_juDFT
       USE m_juDFT_stop
       USE m_juDFT_time

juDFT/juDFT_env.h

+/*--------------------------------------------------------------------------------
+ * Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+ * This file is part of FLEUR and available as free software under the conditions
+ * of the MIT license as expressed in the LICENSE file in more detail.
+ *--------------------------------------------------------------------------------
+ */
+
        !The default is to call timestart only if requested
 #define CPP_juDFT_timestart(name) call timestart(name,__FILE__,__LINE__)
 #define CPP_juDFT_timestart_info(name)

juDFT/stop.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_juDFT_stop
       !-----------------------------------------------
 !    module to terminate Calculation, should be used instead

juDFT/time.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
       MODULE m_juDFT_time
 !*****************************************************************
 !     DESC:Timer module for measuring the execution times of different

ldau/sgaunt.f90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
 MODULE m_sgaunt
 CONTAINS
   SUBROUTINE sgaunt(&

ldau/u_ham.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
 MODULE m_uham
   USE m_juDFT
   !-------------------------------------------------------------------+

ldau/u_setup.f90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
 MODULE m_usetup
   USE m_juDFT
   !-------------------------------------------------------------------+

ldau/v_mmp.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
 MODULE m_vmmp
   !     ************************************************************
   !     This subroutine calculates the potential matrix v^{s}_{m,m'}