Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

io/writeOutParameters.f90

@@ -53,6 +53,10 @@ SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
    CALL writeXMLElementFormPoly('density',(/'ng3','ng2'/),&
                                 attributes(:2),reshape((/7,6,8,8/),(/2,2/)))
 
+   WRITE(attributes(1),'(i0)') dimension%neigd
+   CALL writeXMLElementFormPoly('bands',(/'numbands'/),&
+                                attributes(:1),reshape((/9,8/),(/1,2/)))
+
    CALL closeXMLElement('numericalParameters')
 
 END SUBROUTINE writeOutParameters

io/xmlOutput.F90

@@ -48,6 +48,7 @@ MODULE m_xmlOutput
       USE m_constants
       USE m_utility
       USE m_compile_descr
+!$    use omp_lib
       
       IMPLICIT NONE
 
@@ -56,6 +57,7 @@ MODULE m_xmlOutput
       INTEGER           :: err, isize
 #endif
       INTEGER           :: numFlags
+      INTEGER           :: nOMPThreads
       CHARACTER(LEN=8)  :: date
       CHARACTER(LEN=10) :: time
       CHARACTER(LEN=10) :: zone
@@ -66,6 +68,7 @@ MODULE m_xmlOutput
       CHARACTER(LEN=20) :: structureSpecifiers(11)
       CHARACTER(LEN=50) :: gitdesc,githash,gitbranch,compile_date,compile_user,compile_host
       CHARACTER(LEN=50) :: compile_flags,link_flags
+      CHARACTER(LEN=20) :: attributes(7)
       
       maxNumElements = 10
       ALLOCATE(elementList(maxNumElements))
@@ -104,10 +107,24 @@ MODULE m_xmlOutput
          CALL writeXMLElementNoAttributes('additionalCompilerFlags',flags(1:numFlags))
       END IF
       CALL closeXMLElement('programVersion')
+
+      CALL openXMLElementNoAttributes('parallelSetup')
+      nOMPThreads = -1
+      !$ nOMPThreads=omp_get_max_threads()
+      IF(nOMPThreads.NE.-1) THEN
+         WRITE(attributes(1),'(i0)') nOMPThreads
+         CALL writeXMLElementFormPoly('openMP',(/'ompThreads'/),&
+                                      attributes(:1),reshape((/10,8/),(/1,2/)))
+      END IF
+
 #ifdef CPP_MPI
       CALL MPI_COMM_SIZE(MPI_COMM_WORLD,isize,err)
-      CALL writeXMLElementPoly('parallelizationParameters',(/'mpiPEs'/),(/isize/))
+      WRITE(attributes(1),'(i0)') isize
+      CALL writeXMLElementFormPoly('mpi',(/'mpiProcesses'/),&
+                                   attributes(:1),reshape((/13,8/),(/1,2/)))
 #endif
+      CALL closeXMLElement('parallelSetup')
+
       CALL writeXMLElement('startDateAndTime',(/'date','time','zone'/),(/dateString,timeString,zone/))
    END SUBROUTINE startXMLOutput
 

main/mix.F90

@@ -160,17 +160,17 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
    IF (input%imix.EQ.0) THEN
       CALL stmix(atoms,input,noco, nmap,nmaph,fsm, sm)
    ELSE
-!      CALL broyden(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
-!                   hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm)
+      CALL broyden(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
+                   hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm)
 
 !     Replace the broyden call above by the commented metric and broyden2 calls
 !     below to switch on the continuous restart of the Broyden method.
       ! Apply metric w to sm and store in smMet:  w |sm>
-      CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
-                  mmap,nmaph,mapmt,mapvac2,sm,smMet,l_pot)
-
-      CALL broyden2(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
-                    hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm,fmMet,smMet)
+!      CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
+!                  mmap,nmaph,mapmt,mapvac2,sm,smMet,l_pot)
+!
+!      CALL broyden2(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
+!                    hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm,fmMet,smMet)
    END IF
 
    !initiatlize mixed density and extract it with brysh2 call

tests/tests/inpgen/Si_full_para/test.run1

@@ -3,7 +3,7 @@
 jt::copyfile("files/inp_Si_para",$workdir);
 
 #jt::testrun("$executable < inp_Si_para",$workdir);
-jt::testrun("$executable -explicit < inp_Si_para &>outshell ; cat outshell",$workdir);
+jt::testrun("$executable -explicit < inp_Si_para 2>&1 >outshell ; cat outshell",$workdir);
 $result=jt::test_grep_error("$workdir/outshell");
 
 #now test output

tests/tests/inpgen/Si_plain/test.run1

@@ -2,8 +2,7 @@
 
 jt::copyfile("files/inp_Si_plain",$workdir);
 
-#jt::testrun("$executable < inp_Si_plain &> outshell | cat outshell",$workdir);
-jt::testrun("$executable < inp_Si_plain &>outshell ; cat outshell",$workdir);
+jt::testrun("$executable < inp_Si_plain 2>&1 >outshell ;cat outshell",$workdir);
 $result=jt::test_grep_error("$workdir/outshell");
 
 

tests/tests/inpgen/Si_plain_explicit/test.run1

@@ -2,7 +2,7 @@
 
 jt::copyfile("files/inp_Si_plain",$workdir);
 
-jt::testrun("$executable -explicit < inp_Si_plain &>outshell ; cat outshell",$workdir);
+jt::testrun("$executable -explicit < inp_Si_plain 2>&1 >outshell ; cat outshell",$workdir);
 
 # test for errors and warnings
 $result=jt::test_grep_error("$workdir/outshell");