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fleur
Commit 555eeb2e authored by Gregor Michalicek's avatar Gregor Michalicek
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Added FleurOutputSchema.xsd to io/xml/ 

Note: The planned usage of XML Schema any elements is not possible
as it makes 'the content model nondeterministic'. Therefore this
schema is stricter than planned. It is also incomplete at the
moment, e.g., orbital magnetic moments and forces are not yet
covered.

Also in this commit some smaller layout changed in out.xml.
parent 4637d6b2
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Showing with 1032 additions and 13 deletions
eigen/lodpot.f90
View file @ 555eeb2e
......@@ -149,12 +149,12 @@ CONTAINS
WRITE(attributes(1),'(i0)') n
WRITE(attributes(2),'(i0)') jsp
WRITE(attributes(3),'(i0,a1)') nqn(l), ch(l)
WRITE(attributes(4),'(f16.10)') e_lo
WRITE(attributes(5),'(f16.10)') e_up
WRITE(attributes(4),'(f8.2)') e_lo
WRITE(attributes(5),'(f8.2)') e_up
WRITE(attributes(6),'(f16.10)') e
CALL writeXMLElementForm('atomicEP',(/'atomType ','spin ','branch ',&
'branchLowest ','branchHeighest','value '/),&
attributes,reshape((/12,4,6,12,14,5,6,1,3,16,16,16/),(/6,2/)))
CALL writeXMLElementForm('atomicEP',(/'atomType ','spin ','branch ',&
'branchLowest ','branchHighest','value '/),&
attributes,reshape((/12,4,6,12,13,5,6,1,3,8,8,16/),(/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
......@@ -255,7 +255,7 @@ CONTAINS
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/)))
attributes(1:5),reshape((/10,4,6,12,5+17,6,1,3,16,16/),(/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
......@@ -325,12 +325,12 @@ CONTAINS
WRITE(attributes(1),'(i0)') n
WRITE(attributes(2),'(i0)') jsp
WRITE(attributes(3),'(i0,a1)') nqn_lo(ilo), ch(l)
WRITE(attributes(4),'(f16.10)') e_lo
WRITE(attributes(5),'(f16.10)') e_up
WRITE(attributes(4),'(f8.2)') e_lo
WRITE(attributes(5),'(f8.2)') e_up
WRITE(attributes(6),'(f16.10)') e
CALL writeXMLElementForm('loAtomicEP',(/'atomType ','spin ','branch ',&
'branchLowest ','branchHeighest','value '/),&
attributes,reshape((/10,4,6,12,14,5,6,1,3,16,16,16/),(/6,2/)))
CALL writeXMLElementForm('loAtomicEP',(/'atomType ','spin ','branch ',&
'branchLowest ','branchHighest','value '/),&
attributes,reshape((/10,4,6,12,13,5,6,1,3,8,8,16/),(/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
......@@ -426,7 +426,7 @@ CONTAINS
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/)))
attributes(1:5),reshape((/8,4,6,12,5+17,6,1,3,16,16/),(/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
......@@ -518,7 +518,7 @@ CONTAINS
WRITE(attributes(4),'(f16.10)') vz(vacuum%nmz,ivac,jsp)
WRITE(attributes(5),'(f16.10)') evac(ivac,jsp)
CALL writeXMLElementForm('vacuumEP',(/'vacuum','spin ','vzIR ','vzInf ','value '/),&
attributes(1:5),reshape((/6+4,4,4,5,5+30,8,1,16,16,16/),(/5,2/)))
attributes(1:5),reshape((/6+4,4,4,5,5+13,8,1,16,16,16/),(/5,2/)))
ENDDO
IF (vacuum%nvac.EQ.1) THEN
evac(2,jsp) = evac(1,jsp)
......
io/xml/FleurOutputSchema.xsd 0 → 100644
View file @ 555eeb2e
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