Commit 1c930a52 authored by Daniel Wortmann's avatar Daniel Wortmann

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

parents 58afad79 b3286257
......@@ -6,41 +6,43 @@
MODULE m_compile_descr
IMPLICIT NONE
CONTAINS
SUBROUTINE get_compile_desc_string(info)
USE m_constants
IMPLICIT NONE
CHARACTER(LEN=*),INTENT(OUT):: info
CHARACTER(len=50)::gitdesc,githash,compile_date,compile_user,compile_host,gitbranch
CHARACTER(len=50)::compile_flags,link_flags
CALL get_compile_desc(gitdesc,githash,gitbranch,compile_date,compile_user,compile_host,compile_flags,link_flags)
info=new_line("a")// &
"This is FLEUR version: "//trim(version_const)//new_line("a")// &
"FLEUR was compiled:"//new_line("a")// &
" at: "//TRIM(compile_date)//new_line("a")// &
" by: "//TRIM(compile_user)//new_line("a")// &
" on: "//TRIM(compile_host)//new_line("a")// &
"Its git version is:"//new_line("a")// &
" described by: "//TRIM(gitdesc)//new_line("a")// &
" from branch: "//trim(gitbranch)//new_line("a")// &
" with hash: "//TRIM(githash)//new_LINE("a")//&
"Compiler info:"//new_LINE("a")// &
" flags : "//TRIM(compile_flags)//new_LINE("a")//&
" link flags: "//TRIM(link_flags)
end SUBROUTINE get_compile_desc_string
SUBROUTINE get_compile_desc(gitdesc,githash,gitbranch,compile_date,compile_user,compile_host,compile_flags,link_flags)
IMPLICIT NONE
CHARACTER(LEN=*),INTENT(OUT)::gitdesc,githash,compile_date,compile_user,compile_host,gitbranch,compile_flags,link_flags
IMPLICIT NONE
CONTAINS
SUBROUTINE get_compile_desc_string(info)
USE m_constants
IMPLICIT NONE
CHARACTER(:),ALLOCATABLE,INTENT(OUT):: info
CHARACTER(:), ALLOCATABLE::gitdesc,githash,compile_date,compile_user,compile_host,gitbranch
CHARACTER(:), ALLOCATABLE::compile_flags,link_flags
CALL get_compile_desc(gitdesc,githash,gitbranch,compile_date,compile_user,compile_host,compile_flags,link_flags)
info=new_line("a")// &
"This is FLEUR version: "//trim(version_const)//new_line("a")// &
"FLEUR was compiled:"//new_line("a")// &
" at: "//TRIM(compile_date)//new_line("a")// &
" by: "//TRIM(compile_user)//new_line("a")// &
" on: "//TRIM(compile_host)//new_line("a")// &
"Its git version is:"//new_line("a")// &
" described by: "//TRIM(gitdesc)//new_line("a")// &
" from branch: "//trim(gitbranch)//new_line("a")// &
" with hash: "//TRIM(githash)//new_LINE("a")//&
"Compiler info:"//new_LINE("a")// &
" flags : "//TRIM(compile_flags)//new_LINE("a")//&
" link flags: "//TRIM(link_flags)
end SUBROUTINE get_compile_desc_string
SUBROUTINE get_compile_desc(gitdesc,githash,gitbranch,compile_date,compile_user,compile_host,compile_flags,link_flags)
IMPLICIT NONE
CHARACTER(:),ALLOCATABLE::gitdesc,githash,compile_date,compile_user,compile_host,gitbranch,compile_flags,link_flags
!This file is created by cmake at time of configuration
#include "compileinfo.h"
END subroutine get_compile_desc
END subroutine get_compile_desc
end MODULE m_compile_descr
......@@ -12,7 +12,7 @@ CONTAINS
USE m_juDFT
USE m_fleur_arguments
IMPLICIT NONE
CHARACTER(LEN=500):: infostring
CHARACTER(:), ALLOCATABLE:: infostring
PRINT *," Welcome to FLEUR - inpgen (www.flapw.de) "
PRINT *," MaX-Release 2.1 (www.max-centre.eu)"
......@@ -21,7 +21,7 @@ CONTAINS
!now print version info and help on command line arguments:
CALL get_compile_desc_string(infostring)
WRITE(*,'(a500)') infostring
WRITE(*,'(a)') infostring
WRITE(*,'(a)')
WRITE(*,'(a)')"------------------------------------------------------"
WRITE(*,'(a)')"inpgen usage info:"
......
......@@ -15,7 +15,7 @@ CONTAINS
USE m_compile_descr
IMPLICIT NONE
CHARACTER(len=9) :: cppflag(11)
CHARACTER(LEN=500):: infostring
CHARACTER(:), ALLOCATABLE:: infostring
INTEGER :: i,j
WRITE (6,*) 'This output is generated by ',version_const
......@@ -30,7 +30,7 @@ CONTAINS
WRITE (6,*)
CALL get_compile_desc_string(infostring)
write(6,'(a500)') infostring
write(6,'(a)') infostring
CALL getComputerArchitectures(cppflag,i) ! First determine the architecture
IF (i.GT.1) THEN
WRITE (6,*) 'You set compiler flags for more than one'
......
......@@ -58,6 +58,27 @@ SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
CALL writeXMLElementFormPoly('bands',(/'numbands'/),&
attributes(:1),reshape((/9,8/),(/1,2/)))
WRITE(attributes(1),'(f0.8)') cell%vol
WRITE(attributes(2),'(f0.8)') cell%volint
IF(input%film) THEN
WRITE(attributes(3),'(f0.8)') cell%omtil
WRITE(attributes(4),'(f0.8)') cell%area
WRITE(attributes(5),'(f0.8)') cell%z1
CALL openXMLElementFormPoly('volumes',(/'unitCell ', 'interstitial', 'omegaTilda ', 'surfaceArea ', 'z1 '/),&
attributes(:5),reshape((/8,12,10,11,2,10,10,10,10,10/),(/5,2/)))
ELSE
CALL openXMLElementFormPoly('volumes',(/'unitCell ', 'interstitial'/),&
attributes(:2),reshape((/8,12,10,10/),(/2,2/)))
END IF
DO i = 1, atoms%ntype
WRITE(attributes(1),'(i0)') i
WRITE(attributes(2),'(f0.8)') atoms%rmt(i)
WRITE(attributes(3),'(f0.8)') atoms%volmts(i)
CALL writeXMLElementFormPoly('mtVolume',(/'atomType','mtRadius','mtVolume'/),&
attributes(:3),reshape((/8,8,8,5,10,10/),(/3,2/)))
END DO
CALL closeXMLElement('volumes')
sumWeight = SUM(kpts%wtkpt(:kpts%nkpt))
WRITE(attributes(1),'(f0.8)') kpts%posScale
WRITE(attributes(2),'(f0.8)') sumWeight
......
......@@ -66,8 +66,8 @@ MODULE m_xmlOutput
CHARACTER(LEN=6) :: precisionString
CHARACTER(LEN=9) :: flags(11)
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(:), ALLOCATABLE :: gitdesc,githash,gitbranch,compile_date,compile_user,compile_host
CHARACTER(:), ALLOCATABLE :: compile_flags,link_flags
CHARACTER(LEN=20) :: attributes(7)
maxNumElements = 10
......
......@@ -14,7 +14,7 @@ CONTAINS
USE m_fleur_arguments
IMPLICIT NONE
CHARACTER(LEN=500):: infostring
CHARACTER(:), ALLOCATABLE:: infostring
PRINT *," Welcome to FLEUR (www.flapw.de) "
PRINT *," MaX-Release 2.1 (www.max-centre.eu)"
......@@ -26,7 +26,7 @@ CONTAINS
!now print version info and help on command line arguments:
CALL get_compile_desc_string(infostring)
WRITE(*,'(a500)') infostring
WRITE(*,'(a)') infostring
WRITE(*,'(a)')
WRITE(*,'(a)')"------------------------------------------------------"
WRITE(*,'(a)')"Usage info:"
......
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