Commit 0e7a4ba2 authored by Daniel Wortmann's avatar Daniel Wortmann

Cleanup to fix some small remaining bugs after change in juDFT

parent 1fcec43a
...@@ -77,6 +77,7 @@ CONTAINS ...@@ -77,6 +77,7 @@ CONTAINS
CASE default CASE default
CALL judft_error("No solver available to diagonalize matrix") CALL judft_error("No solver available to diagonalize matrix")
END SELECT END SELECT
CALL timestop("Diagonalization")
END SUBROUTINE eigen_diag END SUBROUTINE eigen_diag
......
...@@ -74,11 +74,8 @@ PROGRAM inpgen ...@@ -74,11 +74,8 @@ PROGRAM inpgen
bfh = 93 bfh = 93
input%l_inpXML = .FALSE. input%l_inpXML = .TRUE.
IF (.NOT.juDFT_was_argument("-old")) THEN
input%l_inpXML = .TRUE.
END IF
ALLOCATE ( mmrot(3,3,nop48), ttr(3,nop48) ) ALLOCATE ( mmrot(3,3,nop48), ttr(3,nop48) )
ALLOCATE ( atompos(3,natmax),atomid(natmax) ) ALLOCATE ( atompos(3,natmax),atomid(natmax) )
ALLOCATE (atomLabel(natmax)) ALLOCATE (atomLabel(natmax))
...@@ -180,7 +177,7 @@ PROGRAM inpgen ...@@ -180,7 +177,7 @@ PROGRAM inpgen
nops = sym%nop nops = sym%nop
symfn = 'sym.out' symfn = 'sym.out'
IF (.not.input%film) sym%nop2=sym%nop IF (.not.input%film) sym%nop2=sym%nop
IF ((juDFT_was_argument("-old")).OR.(.NOT.juDFT_was_argument("-explicit"))) THEN IF ((.NOT.juDFT_was_argument("-explicit"))) THEN
CALL rw_symfile('W',symfh,symfn,nops,cell%bmat,sym%mrot,sym%tau,sym%nop,sym%nop2,sym%symor) CALL rw_symfile('W',symfh,symfn,nops,cell%bmat,sym%mrot,sym%tau,sym%nop,sym%nop2,sym%symor)
END IF END IF
......
...@@ -51,7 +51,7 @@ MODULE m_xmlOutput ...@@ -51,7 +51,7 @@ MODULE m_xmlOutput
CHARACTER(LEN=1000) :: compile_flagsTemp,link_flagsTemp CHARACTER(LEN=1000) :: compile_flagsTemp,link_flagsTemp
CHARACTER(LEN=20) :: attributes(7) CHARACTER(LEN=20) :: attributes(7)
CALL startxmloutput("out.xmL","FLEURoutput") CALL startxmloutput("out.xml","FLEURoutput")
CALL openXMLElement('programVersion',(/'version'/),(/version_const/)) CALL openXMLElement('programVersion',(/'version'/),(/version_const/))
CALL get_compile_desc(gitdesc,githash,gitbranch,compile_date,compile_user,compile_host,compile_flags,link_flags) CALL get_compile_desc(gitdesc,githash,gitbranch,compile_date,compile_user,compile_host,compile_flags,link_flags)
gitdescTemp = gitdesc gitdescTemp = gitdesc
...@@ -100,7 +100,10 @@ MODULE m_xmlOutput ...@@ -100,7 +100,10 @@ MODULE m_xmlOutput
attributes(:1),reshape((/13,8/),(/1,2/))) attributes(:1),reshape((/13,8/),(/1,2/)))
#endif #endif
CALL closeXMLElement('parallelSetup') CALL closeXMLElement('parallelSetup')
CALL DATE_AND_TIME(date,time,zone)
WRITE(dateString,'(a4,a1,a2,a1,a2)') date(1:4),'/',date(5:6),'/',date(7:8)
WRITE(timeString,'(a2,a1,a2,a1,a2)') time(1:2),':',time(3:4),':',time(5:6)
CALL writeXMLElement('startDateAndTime',(/'date','time','zone'/),(/dateString,timeString,zone/)) CALL writeXMLElement('startDateAndTime',(/'date','time','zone'/),(/dateString,timeString,zone/))
END SUBROUTINE startfleur_XMLOutput END SUBROUTINE startfleur_XMLOutput
......
...@@ -33,5 +33,7 @@ target_compile_definitions(juDFT PUBLIC ${FLEUR_DEFINITIONS}) ...@@ -33,5 +33,7 @@ target_compile_definitions(juDFT PUBLIC ${FLEUR_DEFINITIONS})
target_link_libraries(juDFT ${FLEUR_LIBRARIES}) target_link_libraries(juDFT ${FLEUR_LIBRARIES})
target_compile_options(juDFT PUBLIC ${FLEUR_PRECISION_OPTION}) target_compile_options(juDFT PUBLIC ${FLEUR_PRECISION_OPTION})
include_directories("${CMAKE_CURRENT_BINARY_DIR}/modules/juDFT") include_directories("${CMAKE_CURRENT_BINARY_DIR}/modules/juDFT")
if (${FLEUR_USE_HDF5})
target_link_libraries(juDFT "hdf5;hdf5_fortran") target_link_libraries(juDFT "hdf5;hdf5_fortran")
endif()
set_target_properties(juDFT PROPERTIES Fortran_MODULE_DIRECTORY modules/juDFT) set_target_properties(juDFT PROPERTIES Fortran_MODULE_DIRECTORY modules/juDFT)
...@@ -60,11 +60,6 @@ MODULE m_judft_xmlOutput ...@@ -60,11 +60,6 @@ MODULE m_judft_xmlOutput
#endif #endif
INTEGER :: numFlags INTEGER :: numFlags
INTEGER :: nOMPThreads INTEGER :: nOMPThreads
CHARACTER(LEN=8) :: date
CHARACTER(LEN=10) :: time
CHARACTER(LEN=10) :: zone
CHARACTER(LEN=10) :: dateString
CHARACTER(LEN=10) :: timeString
CHARACTER(LEN=6) :: precisionString CHARACTER(LEN=6) :: precisionString
CHARACTER(LEN=9) :: flags(11) CHARACTER(LEN=9) :: flags(11)
CHARACTER(LEN=20) :: structureSpecifiers(11) CHARACTER(LEN=20) :: structureSpecifiers(11)
...@@ -81,9 +76,7 @@ MODULE m_judft_xmlOutput ...@@ -81,9 +76,7 @@ MODULE m_judft_xmlOutput
elementList = '' elementList = ''
currentElementIndex = 0 currentElementIndex = 0
xmlOutputUnit = 53 xmlOutputUnit = 53
CALL DATE_AND_TIME(date,time,zone)
WRITE(dateString,'(a4,a1,a2,a1,a2)') date(1:4),'/',date(5:6),'/',date(7:8)
WRITE(timeString,'(a2,a1,a2,a1,a2)') time(1:2),':',time(3:4),':',time(5:6)
IF (juDFT_was_argument("-info")) THEN IF (juDFT_was_argument("-info")) THEN
OPEN (xmlOutputUnit,status='scratch') OPEN (xmlOutputUnit,status='scratch')
ELSE ELSE
......
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