Commit eddb1b8a authored by Gregor Michalicek's avatar Gregor Michalicek

Remove writing of unnecessary corelevels files (2nd try)

parent f16d0a9e
...@@ -404,9 +404,11 @@ ...@@ -404,9 +404,11 @@
d1 = mod(nint(atoms%zatom(n)),10) d1 = mod(nint(atoms%zatom(n)),10)
d10 = int( (nint(atoms%zatom(n)) + 0.5)/10 ) d10 = int( (nint(atoms%zatom(n)) + 0.5)/10 )
aoff = iachar('1')-1 aoff = iachar('1')-1
fname = 'corelevels.'//achar(d10+aoff)//achar(d1+aoff) IF(.NOT.input%l_inpXML) THEN
OPEN (27,file=fname,form='formatted') fname = 'corelevels.'//achar(d10+aoff)//achar(d1+aoff)
write(27,'(i3)') natomst OPEN (27,file=fname,form='formatted')
write(27,'(i3)') natomst
END IF
WRITE (6,*) '----------' WRITE (6,*) '----------'
electronsOnAtom = 0 electronsOnAtom = 0
...@@ -417,7 +419,9 @@ ...@@ -417,7 +419,9 @@
IF (coreocc(i,n) > 2*j) THEN IF (coreocc(i,n) > 2*j) THEN
j = - coreocc(i,n) j = - coreocc(i,n)
ENDIF ENDIF
write(27,'(4i3)') coreqn(1,i,n),coreqn(2,i,n),j,j IF(.NOT.input%l_inpXML) THEN
write(27,'(4i3)') coreqn(1,i,n),coreqn(2,i,n),j,j
END IF
xmlCoreStateNumber = 0 xmlCoreStateNumber = 0
SELECT CASE(coreqn(1,i,n)) SELECT CASE(coreqn(1,i,n))
CASE (1) CASE (1)
...@@ -510,8 +514,10 @@ c in s and p states equal occupation of up and down states ...@@ -510,8 +514,10 @@ c in s and p states equal occupation of up and down states
upReal = coreocc(i,n) / 2.0 upReal = coreocc(i,n) / 2.0
dnReal = coreocc(i,n) / 2.0 dnReal = coreocc(i,n) / 2.0
END IF END IF
WRITE(27,'(4i3,i4,a1)') coreqn(1,i,n),coreqn(2,i,n),up,dn, IF(.NOT.input%l_inpXML) THEN
& coreqn(1,i,n),lotype(lval(i,n)) WRITE(27,'(4i3,i4,a1)') coreqn(1,i,n),coreqn(2,i,n),
& up,dn,coreqn(1,i,n),lotype(lval(i,n))
END IF
xmlCoreStateNumber = 0 xmlCoreStateNumber = 0
SELECT CASE(coreqn(1,i,n)) SELECT CASE(coreqn(1,i,n))
CASE (1) CASE (1)
...@@ -577,7 +583,7 @@ c in s and p states equal occupation of up and down states ...@@ -577,7 +583,7 @@ c in s and p states equal occupation of up and down states
WRITE(6,5392) n, atoms%zatom(n), electronsOnAtom WRITE(6,5392) n, atoms%zatom(n), electronsOnAtom
END IF END IF
CLOSE(27) IF(.NOT.input%l_inpXML) CLOSE(27)
DO i = natomst,1,-1 ! determine valence states DO i = natomst,1,-1 ! determine valence states
IF (enpara%el0(lval(i,n),n,1) < -9999.8) THEN ! not processed already IF (enpara%el0(lval(i,n),n,1) < -9999.8) THEN ! not processed already
......
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