Commit 05271642 authored by Gregor Michalicek's avatar Gregor Michalicek

Correct MT charge in out.xml + layout of charges

parent 94255d50
......@@ -40,7 +40,7 @@
! .. Local Scalars ..
! COMPLEX x
COMPLEX x(stars%ng3)
REAL q,qis,w
REAL q,qis,w,mtCharge
INTEGER i,ivac,j,jspin,n,nz
! ..
! .. Local Arrays ..
......@@ -114,17 +114,18 @@
IF (input%film) WRITE (6,FMT=8010) (i,qvac(i),i=1,vacuum%nvac)
WRITE (16,FMT=8000) jspin,q,qis, (qmt(n),n=1,atoms%ntype)
IF (input%film) WRITE (16,FMT=8010) (i,qvac(i),i=1,vacuum%nvac)
names(1) = 'spin' ; WRITE(attributes(1),'(i0)') jspin ; lengths(1,1)=4 ; lengths(1,2)=1
names(2) = 'total' ; WRITE(attributes(2),'(f17.10)') q ; lengths(2,1)=5 ; lengths(2,2)=17
names(3) = 'interstitial' ; WRITE(attributes(3),'(f17.10)') qis ; lengths(3,1)=12 ; lengths(3,2)=17
names(4) = 'mtSpheres' ; WRITE(attributes(4),'(f17.10)') SUM(qmt(1:atoms%ntype)) ; lengths(4,1)=9 ; lengths(4,2)=17
mtCharge = SUM(qmt(1:atoms%ntype) * atoms%neq(1:atoms%ntype))
names(1) = 'spin' ; WRITE(attributes(1),'(i0)') jspin ; lengths(1,1)=4 ; lengths(1,2)=1
names(2) = 'total' ; WRITE(attributes(2),'(f14.7)') q ; lengths(2,1)=5 ; lengths(2,2)=14
names(3) = 'interstitial' ; WRITE(attributes(3),'(f14.7)') qis ; lengths(3,1)=12 ; lengths(3,2)=14
names(4) = 'mtSpheres' ; WRITE(attributes(4),'(f14.7)') mtCharge ; lengths(4,1)=9 ; lengths(4,2)=14
IF(l_printData) THEN
IF(input%film) THEN
DO i = 1, vacuum%nvac
WRITE(names(4+i),'(a6,i0)') 'vacuum', i
WRITE(attributes(4+i),'(f17.10)') qvac(i)
WRITE(attributes(4+i),'(f14.7)') qvac(i)
lengths(4+i,1)=7
lengths(4+i,2)=17
lengths(4+i,2)=14
END DO
CALL writeXMLElementFormPoly('spinDependentCharge',names(1:4+vacuum%nvac),&
attributes(1:4+vacuum%nvac),lengths)
......
......@@ -145,13 +145,13 @@ CONTAINS
attributes = ''
WRITE(attributes(1),'(i0)') itype
WRITE(attributes(2),'(f15.10)') qmtt
WRITE(attributes(3),'(f15.10)') qmtl(0)
WRITE(attributes(4),'(f15.10)') qmtl(1)
WRITE(attributes(5),'(f15.10)') qmtl(2)
WRITE(attributes(6),'(f15.10)') qmtl(3)
WRITE(attributes(2),'(f12.7)') qmtt
WRITE(attributes(3),'(f12.7)') qmtl(0)
WRITE(attributes(4),'(f12.7)') qmtl(1)
WRITE(attributes(5),'(f12.7)') qmtl(2)
WRITE(attributes(6),'(f12.7)') qmtl(3)
CALL writeXMLElementForm('mtCharge',(/'atomType','total ','s ','p ','d ','f '/),attributes,&
reshape((/8,5,1,1,1,1,6,15,15,15,15,15/),(/6,2/)))
reshape((/8,5,1,1,1,1,6,12,12,12,12,12/),(/6,2/)))
!+soc
!---> spherical angular component
......
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