Added output of XML Schema for the input file

With this commit the file FleurInputSchema.xsd is created whenever
a new inp.xml file is generated. Note that the recipe for changing
the Schema file is found as a comment in io/xml/dropInputSchema.c.

cmake/Files_and_Targets.txt

 include_directories(include)
 
+set(c_files io/xml/inputSchema.h io/xml/dropInputSchema.c)
+
 set(fleur_F90 main/fleur.F90)
 set(fleur_F77 "")
 include(eigen/CMakeLists.txt)
@@ -59,12 +61,12 @@ add_executable(fleur ${fleur_SRC} ${c_files})
 target_link_libraries(fleur ${HDF5_LIBS} ${LAPACK_LIBS})
 set_target_properties(fleur PROPERTIES Fortran_MODULE_DIRECTORY fleur_modules COMPILE_OPTIONS -Ifleur_modules)
 
-add_executable(fleur_INVS ${fleur_SRC})
+add_executable(fleur_INVS ${fleur_SRC} ${c_files})
 target_link_libraries(fleur_INVS ${HDF5_LIBS} ${LAPACK_LIBS})
 target_compile_definitions(fleur_INVS PUBLIC -DCPP_INVERSION)
 set_target_properties(fleur_INVS PROPERTIES Fortran_MODULE_DIRECTORY fleur_INVS_modules COMPILE_OPTIONS -Ifleur_INVS_modules)
 
-add_executable(fleur_SOC ${fleur_SRC})
+add_executable(fleur_SOC ${fleur_SRC} ${c_files})
 target_link_libraries(fleur_SOC ${HDF5_LIBS} ${LAPACK_LIBS})
 target_compile_definitions(fleur_SOC PUBLIC -DCPP_SOC)
 set_target_properties(fleur_SOC PROPERTIES Fortran_MODULE_DIRECTORY fleur_SOC_modules COMPILE_OPTIONS -Ifleur_SOC_modules)
@@ -85,21 +87,21 @@ if(${Fleur_uses_MPI})
   set(MPI_DEFINITIONS -DCPP_MPI ${MPI_DEFINITIONS})
 
   #fleur_MPI
-  add_executable(fleur_MPI ${juDFT_HDF} ${juDFT_SRC_F90} ${fleur_SRC}
+  add_executable(fleur_MPI ${juDFT_HDF} ${juDFT_SRC_F90} ${fleur_SRC} ${c_files}
 ${fleur_SRC_MPI})
   target_compile_definitions(fleur_MPI PUBLIC ${MPI_DEFINITIONS})
   target_link_libraries(fleur_MPI ${HDF5_LIBS} ${LAPACK_LIBS})
   set_target_properties(fleur_MPI PROPERTIES Fortran_MODULE_DIRECTORY fleur_MPI_modules COMPILE_OPTIONS -Ifleur_MPI_modules)
 
   #fleur_INVS_MPI
-  add_executable(fleur_INVS_MPI ${juDFT_HDF} ${juDFT_SRC_F90} ${fleur_SRC}
+  add_executable(fleur_INVS_MPI ${juDFT_HDF} ${juDFT_SRC_F90} ${fleur_SRC} ${c_files}
 ${fleur_SRC_MPI})
   target_link_libraries(fleur_INVS_MPI ${HDF5_LIBS} ${LAPACK_LIBS})
   target_compile_definitions(fleur_INVS_MPI PUBLIC ${MPI_DEFINITIONS} -DCPP_INVERSION)
   set_target_properties(fleur_INVS_MPI PROPERTIES Fortran_MODULE_DIRECTORY fleur_INVS_MPI_modules COMPILE_OPTIONS -Ifleur_INVS_MPI_modules)
 
   #fleur_SOC_MPI
-  add_executable(fleur_SOC_MPI ${juDFT_HDF} ${juDFT_SRC_F90} ${fleur_SRC}
+  add_executable(fleur_SOC_MPI ${juDFT_HDF} ${juDFT_SRC_F90} ${fleur_SRC} ${c_files}
 ${fleur_SRC_MPI})
   target_link_libraries(fleur_SOC_MPI ${HDF5_LIBS} ${LAPACK_LIBS})
   target_compile_definitions(fleur_SOC_MPI PUBLIC ${MPI_DEFINITIONS} -DCPP_SOC)
@@ -108,7 +110,7 @@ ${fleur_SRC_MPI})
 endif ()
 
 #inpgen executable
-add_executable(inpgen ${inpgen_F77} ${inpgen_F90} ${juDFT_SRC_F90})
+add_executable(inpgen ${inpgen_F77} ${inpgen_F90} ${juDFT_SRC_F90} ${c_files})
 set_target_properties(inpgen PROPERTIES Fortran_MODULE_DIRECTORY inpgen_modules COMPILE_OPTIONS -Iinpgen_modules)
 
 

inpgen/set_inp.f90

@@ -13,6 +13,7 @@
      &                   atomTypeSpecies,speciesRepAtomType,&
      &                   a1,a2,a3)
 
+      USE iso_c_binding
       USE m_chkmt
       USE m_constants
       USE m_atominput
@@ -58,7 +59,7 @@
       CHARACTER(len=3) :: latnamTemp
       INTEGER  nu,iofile      
       INTEGER  iggachk
-      INTEGER  n  ,iostat
+      INTEGER  n ,iostat, errorStatus
       REAL    scale,scpos ,zc
       REAL    el0(0:3,atoms%ntype),ello0(atoms%nlod,atoms%ntype),evac0(2)
 
@@ -90,6 +91,14 @@
       LOGICAL :: xmlPrintCoreStates(29,atoms%ntype)
       REAL    :: xmlCoreOccs(2,29,atoms%ntype)
       REAL    :: xmlCoreRefOccs(29)
+
+      interface
+         function dropInputSchema() bind(C, name="dropInputSchema")
+            use iso_c_binding
+            INTEGER(c_int) dropInputSchema
+         end function dropInputSchema
+      end interface
+
       DATA xmlCoreRefOccs /2,2,2,4,2,2,4,2,4,6,2,4,2,4,6,2,4,2,6,8,4,&
      &                     6,2,4,2,6,8,4,6/
       xmlCoreStates = .FALSE.
@@ -386,6 +395,12 @@
             cell%latnam = 'any'
          END IF
 
+         errorStatus = 0
+         errorStatus = dropInputSchema()
+         IF(errorStatus.NE.0) THEN
+            STOP 'Error: Cannot print out FleurInputSchema.xsd'
+         END IF
+
          CALL w_inpXML(&
      &                 atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
      &                 cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,&

io/xml/dropInputSchema.c

+#include <stdio.h>
+#include "inputSchema.h"
+
+/*
+ * This method together with the variables defined in inputSchema.h
+ * writes out the file FleurInputFormat.xsd.
+ *                                            GM'16
+ */
+int dropInputSchema()
+{
+   char schemaString[FleurInputFormat_xsd_len + 1];
+   int i = 0;
+   int errorCode = 0;
+   FILE *file;
+   for (i = 0 ; i < FleurInputFormat_xsd_len ; ++i)
+   {
+      schemaString[i] = FleurInputFormat_xsd[i];
+   }
+   schemaString[FleurInputFormat_xsd_len] = '\0';
+   file = fopen("FleurInputSchema.xsd", "w");
+   errorCode = fprintf(file,"%s", schemaString);
+   fclose(file);
+   if(errorCode < 0) return 1;
+   return 0;
+}
+
+/*
+ * How to create the file inputSchema.h if the XML Schema has to be
+ * changed:
+ *
+ * You have to write it by hand. ;)
+ * ...But if you prefer an automatic generation just follow this recipe:
+ *
+ * 1. Generate the file FleurInputFormat.xsd with the dropInputSchema 
+ *    method in this file.
+ * 2. Change the XML Schema file as desired.
+ * 3. run: xxd -i FleurInputSchema.xsd inputSchema.h
+ *    (Note that the name of the file FleurInputSchema.xsd determines
+ *     the names of the variables)
+ * 4. The new inputSchema.h is generated.
+ */