Moved program version string to constants.f.

Also in this commit: Enabled output of program version to out.xml.

global/constants.f

       MODULE m_constants
       IMPLICIT NONE
 
-      INTEGER,PARAMETER::noState_const = 0
-      INTEGER,PARAMETER::coreState_const = 1
-      INTEGER,PARAMETER::valenceState_const = 2
-      REAL,PARAMETER:: pi_const=3.1415926535897932
-      REAL,PARAMETER:: tpi_const=2.*3.1415926535897932
-      REAL,PARAMETER:: fpi_const=4.*3.1415926535897932
-      REAL,PARAMETER:: sfp_const=sqrt(4.*3.1415926535897932)
-      REAL,PARAMETER:: hartree_to_ev_const=27.21138602 ! value from 2014 CODATA recommended values. Uncertainty is 0.00000017
+      INTEGER,          PARAMETER :: noState_const = 0
+      INTEGER,          PARAMETER :: coreState_const = 1
+      INTEGER,          PARAMETER :: valenceState_const = 2
+      REAL,             PARAMETER :: pi_const=3.1415926535897932
+      REAL,             PARAMETER :: tpi_const=2.*3.1415926535897932
+      REAL,             PARAMETER :: fpi_const=4.*3.1415926535897932
+      REAL,           PARAMETER :: sfp_const=sqrt(4.*3.1415926535897932)
+      REAL,             PARAMETER :: hartree_to_ev_const=27.21138602 ! value from 2014 CODATA recommended values. Uncertainty is 0.00000017
+      CHARACTER(len=9), PARAMETER :: version_const = 'fleur 27'
+
       CHARACTER(2),DIMENSION(0:103),PARAMETER:: namat_const=(/
      &      'va',' H','He','Li','Be',' B',' C',' N',' O',' F','Ne',         
      &     'Na','Mg','Al','Si',' P',' S','Cl','Ar',' K','Ca','Sc','Ti',

init/dimens.F90

@@ -4,15 +4,15 @@
       public :: dimens
       CONTAINS
         SUBROUTINE dimens(&
-             &                  mpi,ivers,input,sym,stars,&
+             &                  mpi,input,sym,stars,&
              &                  atoms,sphhar,dimension,vacuum,&
              &                  obsolete,kpts,oneD,hybrid,jij)
 
           USE m_types
           USE m_dimen7
           USE m_firstglance
+          USE m_constants
           IMPLICIT NONE
-          CHARACTER(len=9), INTENT (IN)  :: ivers
           TYPE(t_mpi),INTENT(INOUT) :: mpi
           TYPE(t_input),INTENT(INOUT) :: input
           TYPE(t_sym),INTENT(INOUT) :: sym
@@ -41,7 +41,7 @@
           oneD%odd%d1=.TRUE.
           l_kpts=.TRUE.
 
-          IF (mpi%irank.EQ.0) call priv_hello(ivers)
+          IF (mpi%irank.EQ.0) call priv_hello(version_const)
 
           WRITE (6,*) 'Your parameters: '
 

io/xmlOutput.f90

@@ -36,6 +36,8 @@ MODULE m_xmlOutput
 
    SUBROUTINE startXMLOutput()
 
+      USE m_constants
+
       IMPLICIT NONE
 
       CHARACTER(LEN=8)  :: date
@@ -55,6 +57,7 @@ MODULE m_xmlOutput
       OPEN (xmlOutputUnit,file='out.xml',form='formatted',status='unknown')
       WRITE (xmlOutputUnit,'(a)') '<?xml version="1.0" encoding="UTF-8" standalone="no"?>'
       WRITE (xmlOutputUnit,'(a)') '<fleurOutput fleurOutputVersion="0.27">'
+      CALL writeXMLElement('programVersion',(/'version'/),(/version_const/))
       CALL writeXMLElement('startDateAndTime',(/'date','time','zone'/),(/dateString,timeString,zone/))
    END SUBROUTINE startXMLOutput
 

main/fleur.F90

@@ -178,7 +178,6 @@
           INTEGER:: eig_id
           INTEGER:: i,it,ithf,jspin,n
           LOGICAL:: stop80,reap,l_endit,l_opti,l_cont
-          CHARACTER(len=9) ivers
           CHARACTER(len=12) fname(3)
           !--- J<
           INTEGER             :: phn
@@ -199,9 +198,8 @@
           include 'mpif.h'
           integer:: ierr(2)
 #endif
-          ivers    = 'fleur 27'
           mpi%mpi_comm=mpi_comm
-         CALL fleur_init(ivers,mpi,input,dimension,atoms,sphhar,cell,stars,sym,noco,vacuum,&
+         CALL fleur_init(mpi,input,dimension,atoms,sphhar,cell,stars,sym,noco,vacuum,&
                  sliceplot,banddos,obsolete,enpara,xcpot,results,jij,kpts,hybrid,&
                  oneD,l_opti)
 

main/fleur_init.F90

       MODULE m_fleur_init
       IMPLICIT NONE
       CONTAINS
-        SUBROUTINE fleur_init(ivers,mpi,&
+        SUBROUTINE fleur_init(mpi,&
                  input,dimension,atoms,sphhar,cell,stars,sym,noco,vacuum,&
                  sliceplot,banddos,obsolete,enpara,xcpot,results,jij,kpts,hybrid,&
                  oneD,l_opti)
@@ -25,7 +25,6 @@
 #endif
           IMPLICIT NONE
           !     Types, these variables contain a lot of data!
-          CHARACTER(len=9),INTENT(IN)  :: ivers
           TYPE(t_mpi)    ,INTENT(INOUT):: mpi
           TYPE(t_input)    ,INTENT(OUT):: input
           TYPE(t_dimension),INTENT(OUT):: dimension
@@ -143,7 +142,7 @@
           ELSE ! else branch of "IF (input%l_inpXML) THEN"
 
           CALL dimens(&
-               &            mpi,ivers,input,&
+               &            mpi,input,&
                &            sym,stars,&
                &            atoms,sphhar,&
                &            dimension,vacuum,&