Commit 48f15b16 authored by Uliana Alekseeva's avatar Uliana Alekseeva

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

parents bdfa3789 36c90286
...@@ -53,6 +53,10 @@ SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,& ...@@ -53,6 +53,10 @@ SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
CALL writeXMLElementFormPoly('density',(/'ng3','ng2'/),& CALL writeXMLElementFormPoly('density',(/'ng3','ng2'/),&
attributes(:2),reshape((/7,6,8,8/),(/2,2/))) 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') CALL closeXMLElement('numericalParameters')
END SUBROUTINE writeOutParameters END SUBROUTINE writeOutParameters
......
...@@ -48,6 +48,7 @@ MODULE m_xmlOutput ...@@ -48,6 +48,7 @@ MODULE m_xmlOutput
USE m_constants USE m_constants
USE m_utility USE m_utility
USE m_compile_descr USE m_compile_descr
!$ use omp_lib
IMPLICIT NONE IMPLICIT NONE
...@@ -56,6 +57,7 @@ MODULE m_xmlOutput ...@@ -56,6 +57,7 @@ MODULE m_xmlOutput
INTEGER :: err, isize INTEGER :: err, isize
#endif #endif
INTEGER :: numFlags INTEGER :: numFlags
INTEGER :: nOMPThreads
CHARACTER(LEN=8) :: date CHARACTER(LEN=8) :: date
CHARACTER(LEN=10) :: time CHARACTER(LEN=10) :: time
CHARACTER(LEN=10) :: zone CHARACTER(LEN=10) :: zone
...@@ -66,6 +68,7 @@ MODULE m_xmlOutput ...@@ -66,6 +68,7 @@ MODULE m_xmlOutput
CHARACTER(LEN=20) :: structureSpecifiers(11) CHARACTER(LEN=20) :: structureSpecifiers(11)
CHARACTER(LEN=50) :: gitdesc,githash,gitbranch,compile_date,compile_user,compile_host CHARACTER(LEN=50) :: gitdesc,githash,gitbranch,compile_date,compile_user,compile_host
CHARACTER(LEN=50) :: compile_flags,link_flags CHARACTER(LEN=50) :: compile_flags,link_flags
CHARACTER(LEN=20) :: attributes(7)
maxNumElements = 10 maxNumElements = 10
ALLOCATE(elementList(maxNumElements)) ALLOCATE(elementList(maxNumElements))
...@@ -104,10 +107,24 @@ MODULE m_xmlOutput ...@@ -104,10 +107,24 @@ MODULE m_xmlOutput
CALL writeXMLElementNoAttributes('additionalCompilerFlags',flags(1:numFlags)) CALL writeXMLElementNoAttributes('additionalCompilerFlags',flags(1:numFlags))
END IF END IF
CALL closeXMLElement('programVersion') 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 #ifdef CPP_MPI
CALL MPI_COMM_SIZE(MPI_COMM_WORLD,isize,err) 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 #endif
CALL closeXMLElement('parallelSetup')
CALL writeXMLElement('startDateAndTime',(/'date','time','zone'/),(/dateString,timeString,zone/)) CALL writeXMLElement('startDateAndTime',(/'date','time','zone'/),(/dateString,timeString,zone/))
END SUBROUTINE startXMLOutput END SUBROUTINE startXMLOutput
......
...@@ -160,17 +160,17 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,& ...@@ -160,17 +160,17 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
IF (input%imix.EQ.0) THEN IF (input%imix.EQ.0) THEN
CALL stmix(atoms,input,noco, nmap,nmaph,fsm, sm) CALL stmix(atoms,input,noco, nmap,nmaph,fsm, sm)
ELSE ELSE
! CALL broyden(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,& CALL broyden(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
! hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm) hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm)
! Replace the broyden call above by the commented metric and broyden2 calls ! Replace the broyden call above by the commented metric and broyden2 calls
! below to switch on the continuous restart of the Broyden method. ! below to switch on the continuous restart of the Broyden method.
! Apply metric w to sm and store in smMet: w |sm> ! Apply metric w to sm and store in smMet: w |sm>
CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,& ! CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
mmap,nmaph,mapmt,mapvac2,sm,smMet,l_pot) ! mmap,nmaph,mapmt,mapvac2,sm,smMet,l_pot)
!
CALL broyden2(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,& ! CALL broyden2(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm,fmMet,smMet) ! hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm,fmMet,smMet)
END IF END IF
!initiatlize mixed density and extract it with brysh2 call !initiatlize mixed density and extract it with brysh2 call
......
...@@ -3,7 +3,7 @@ ...@@ -3,7 +3,7 @@
jt::copyfile("files/inp_Si_para",$workdir); jt::copyfile("files/inp_Si_para",$workdir);
#jt::testrun("$executable < inp_Si_para",$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"); $result=jt::test_grep_error("$workdir/outshell");
#now test output #now test output
......
...@@ -2,8 +2,7 @@ ...@@ -2,8 +2,7 @@
jt::copyfile("files/inp_Si_plain",$workdir); jt::copyfile("files/inp_Si_plain",$workdir);
#jt::testrun("$executable < inp_Si_plain &> outshell | cat outshell",$workdir); jt::testrun("$executable < inp_Si_plain 2>&1 >outshell ;cat outshell",$workdir);
jt::testrun("$executable < inp_Si_plain &>outshell ; cat outshell",$workdir);
$result=jt::test_grep_error("$workdir/outshell"); $result=jt::test_grep_error("$workdir/outshell");
......
...@@ -2,7 +2,7 @@ ...@@ -2,7 +2,7 @@
jt::copyfile("files/inp_Si_plain",$workdir); jt::copyfile("files/inp_Si_plain",$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 # test for errors and warnings
$result=jt::test_grep_error("$workdir/outshell"); $result=jt::test_grep_error("$workdir/outshell");
......
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