Commit 8ccc8c30 authored by Daniel Wortmann's avatar Daniel Wortmann

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

parents 98f027f2 c93b69c1
......@@ -148,8 +148,9 @@ CONTAINS
WRITE(attributes(6),'(f16.10)') e
CALL writeXMLElementForm('atomicEP',(/'atomType ','spin ','branch ',&
'branchLowest ','branchHeighest','value '/),&
attributes,reshape((/10,4,6,12,14,5,6,1,3,16,16,16/),(/6,2/)))
WRITE(6,'(a6,i3,i2,a1,a12,f6.2,a3,f6.2,a13,f8.4)') ' Atom',n,nqn(l),ch(l),' branch from',e_lo, ' to',e_up,' htr. ; e_l =',e
attributes,reshape((/12,4,6,12,14,5,6,1,3,16,16,16/),(/6,2/)))
WRITE(6,'(a6,i3,i2,a1,a12,f6.2,a3,f6.2,a13,f8.4)') ' Atom',n,nqn(l),ch(l),' branch from',&
e_lo, ' to',e_up,' htr. ; e_l =',e
ENDIF
IF( l .EQ. 3 ) THEN
el(4:atoms%lmax(n),n,jsp) = el(3,n,jsp)
......@@ -240,7 +241,17 @@ CONTAINS
END DO
IF (mpi%irank == 0) THEN
WRITE (6,'(a7,i3,i2,a1,a12,f7.2,a4,f7.2,a5)') " Atom ",n,nqn(l),ch(l)," branch, D = ",ldmt, " at ",e," htr."
attributes = ''
WRITE(attributes(1),'(i0)') n
WRITE(attributes(2),'(i0)') jsp
WRITE(attributes(3),'(i0,a1)') ABS(nqn(l)), ch(l)
WRITE(attributes(4),'(f16.10)') ldmt
WRITE(attributes(5),'(f16.10)') e
CALL writeXMLElementForm('heAtomicEP',(/'atomType ','spin ','branch ',&
'logDerivMT ','value '/),&
attributes(1:5),reshape((/10,4,6,12,5+34,6,1,3,16,16/),(/5,2/)))
WRITE (6,'(a7,i3,i2,a1,a12,f7.2,a4,f7.2,a5)') " Atom ",n,nqn(l),ch(l)," branch, D = ",&
ldmt, " at ",e," htr."
ENDIF
el(l,n,jsp) = e
......@@ -313,8 +324,9 @@ CONTAINS
WRITE(attributes(6),'(f16.10)') e
CALL writeXMLElementForm('loAtomicEP',(/'atomType ','spin ','branch ',&
'branchLowest ','branchHeighest','value '/),&
attributes,reshape((/8,4,6,12,14,5,6,1,3,16,16,16/),(/6,2/)))
WRITE(6,'(a6,i3,i2,a1,a12,f6.2,a3,f6.2,a13,f8.4)') ' Atom',n,nqn_lo(ilo),ch(l),' branch from', e_lo,' to',e_up,' htr. ; e_l =',e
attributes,reshape((/10,4,6,12,14,5,6,1,3,16,16,16/),(/6,2/)))
WRITE(6,'(a6,i3,i2,a1,a12,f6.2,a3,f6.2,a13,f8.4)') ' Atom',n,nqn_lo(ilo),ch(l),' branch from',&
e_lo,' to',e_up,' htr. ; e_l =',e
ENDIF
......@@ -400,7 +412,17 @@ CONTAINS
IF (mpi%irank == 0) THEN
WRITE (6,'(a6,i3,i2,a1,a12,f6.2,a4,f6.2,a5)') ' Atom',n,ABS(nqn_lo(ilo)),ch(l), ' branch, D = ',ldmt,' at ',e,' htr.'
attributes = ''
WRITE(attributes(1),'(i0)') n
WRITE(attributes(2),'(i0)') jsp
WRITE(attributes(3),'(i0,a1)') ABS(nqn_lo(ilo)), ch(l)
WRITE(attributes(4),'(f16.10)') ldmt
WRITE(attributes(5),'(f16.10)') e
CALL writeXMLElementForm('heloAtomicEP',(/'atomType ','spin ','branch ',&
'logDerivMT ','value '/),&
attributes(1:5),reshape((/8,4,6,12,5+34,6,1,3,16,16/),(/5,2/)))
WRITE (6,'(a6,i3,i2,a1,a12,f6.2,a4,f6.2,a5)') ' Atom',n,ABS(nqn_lo(ilo)),ch(l),&
' branch, D = ',ldmt,' at ',e,' htr.'
ENDIF
ello(ilo,n,jsp) = e
......
Markdown is supported
0%
or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment