Commit 20979c14 authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of fleur-git:fleur into develop

parents 8da13b7b 680676d8
......@@ -347,7 +347,7 @@ SUBROUTINE brzone2(rcmt,nsym,idrot,mface,nbsz,nv48,&
! Corners might be present multiple times (for different triples of planes).
! Remove duplicates. Collect planes intersecting at the respective point.
maxNumPlanes = MAX(nPlanes-nOuterPlanes,3*nCorners) ! Just a save guess for the array dimension in the next line
ALLOCATE(cornerPlaneList(maxNumPlanes,nCorners))
ALLOCATE(cornerPlaneList(maxNumPlanes,nCorners+1)) ! The +1 is because of the origin that is added later.
cornerPlaneList = 0
numCornerPlanes = 0
......
......@@ -64,7 +64,7 @@
WRITE(6,*) "This is incompatible to a missing enpara file."
WRITE(6,*) "Please generate an adequate enpara file by starting"
WRITE(6,*) "inpgen with the -genEnpara command line switch or"
WRITE(6,*) "use the XML input by starting FLEUR with -xmlInput."
WRITE(6,*) "use the XML input by starting FLEUR with -xmlInput or -xml."
CALL juDFT_error('corelevels file is incompatible with missing enpara file',calledby='inpeig')
END IF
......
......@@ -872,7 +872,7 @@ c in s and p states equal occupation of up and down states
!Defaults
ncst1 =(/0,0, 0, ! Va,H,He
+ 01, 01, 1, 1, 1, 1, 1, 1, ! Li - Ne
+ 104,104, 4, 4, 4, 4, 4, 4, ! Na - Ar
+ 304,304, 4, 4, 4, 4, 4, 4, ! Na - Ar
+ 307,307,307,307,307,307,307,307,207,207, 7,409,409,409,409,409,
+ 409, 9, ! K - Kr
+ 312,312,312,312,312,312,312,212,212,212,312,414,414,414,414,414,
......
......@@ -591,6 +591,8 @@
REAL :: nextnumber
!>
number = 0
CALL priv_peeknextatom(string, nextnumber, nextcommand)
IF (TRIM(nextcommand) == 'end') CALL priv_error
......
......@@ -39,7 +39,7 @@ CONTAINS
WRITE(*,*)""
WRITE(*,*)"-genEnpara : write enpara file"
WRITE(*,*)""
WRITE(*,*)"-xmlInput : use inp.xml instead of inp"
WRITE(*,*)"-xmlInput or -xml : use inp.xml instead of inp"
WRITE(*,*)""
WRITE(*,*)"-wtime XXXXX : run for XXXX minutes (used to estimate if another iteration is started"
WRITE(*,*)""
......
......@@ -102,7 +102,7 @@
kpts%ntet = 1
kpts%numSpecialPoints = 1
INQUIRE (file='inp.xml',exist=input%l_inpXML)
IF(.NOT.juDFT_was_argument("-xmlInput")) THEN
IF(.NOT.(juDFT_was_argument("-xmlInput").OR.juDFT_was_argument("-xml"))) THEN
input%l_inpXML = .FALSE.
END IF
IF (input%l_inpXML) THEN
......
......@@ -46,7 +46,7 @@ c are used for temporary storage. if the available storage
c is insufficient, the program is terminated by a stop.
c maxf must be .ge. the maximum prime factor of n.
c maxp must be .gt. the number of prime factors of n.
c in addition, if the square-free portion k cf n has two or
c in addition, if the square-free portion k of n has two or
c more prime factors, then maxp must be .ge. k-1.
c array storage in nfac for a maximum of 11 factors of n.
c if n has more than one square-free factor, the product of the
......@@ -76,16 +76,16 @@ C .. Local Arrays ..
INTEGER, ALLOCATABLE :: nfac(:),np(:)
C ..
C .. Intrinsic Functions ..
INTRINSIC cos,real,mod,sin
INTRINSIC cos,real,mod,sin,sqrt
C ..
C .. Equivalences ..
EQUIVALENCE (i,ii)
C ..
IF (n.LT.2) RETURN
maxf = 299
maxp = 503
maxnf = 17
maxf = MAX(299,n)
maxp = MAX(503,n-1)
maxnf = MAX(17,CEILING(sqrt(1.0*n)))
ALLOCATE ( at(maxf),bt(maxf),ck(maxf),sk(maxf) )
ALLOCATE ( nfac(maxnf),np(maxp) )
......
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