Commit 64d88f3b authored by Gregor Michalicek's avatar Gregor Michalicek

Added an error if FLEUR is used with corelevels file but without enpara

This could lead to a faulty internal default enpara.
parent 465e4b99
......@@ -33,7 +33,8 @@
! .. Local Scalars ..
REAL :: wt,scale
INTEGER :: i,j,nk,jsp,n
LOGICAL :: xyu,l_enpara
LOGICAL :: xyu,l_enpara,l_clf
CHARACTER(len=13) :: fname
! ..
......@@ -55,6 +56,18 @@
DO n = 1, atoms%ntype
l_clf = .FALSE.
WRITE(fname,"('corelevels.',i2.2)") NINT(atoms%zatom(n))
INQUIRE (file=fname, exist=l_clf)
IF(l_clf) THEN
WRITE(6,*) "corelevels file found: ", fname
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."
CALL juDFT_error('corelevels file is incompatible with missing enpara file',calledby='inpeig')
enpara%skiplo(n,:) = 0
DO i = 1, atoms%nlo(n)
enpara%skiplo(n,:) = enpara%skiplo(n,1) + (2*atoms%llo(i,n)+1)
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