Commit 552c5c76 authored by Gregor Michalicek's avatar Gregor Michalicek

Initial output of energy parameters into out.xml

Note: This is incomplete.

Missing: 1. vacuum energy parameters
         2. alternative types of energy parameters
parent cd3e8ebe
......@@ -11,6 +11,7 @@ CONTAINS
USE m_radsra
USE m_differ
USE m_types
USE m_xmlOutput
IMPLICIT NONE
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_enpara),INTENT(IN) :: enpara
......@@ -42,11 +43,13 @@ CONTAINS
LOGICAL l_done(0:atoms%lmaxd,atoms%ntypd,input%jspins)
LOGICAL lo_done(atoms%nlod,atoms%ntypd,input%jspins)
CHARACTER(len=1) :: ch(0:9)
CHARACTER(LEN=20) :: attributes(6)
! ..
el(:,:,:) = 0.0 ; evac(:,:) = 0.0 ; ello(:,:,:) = 0.0
l_done = .FALSE.
c=c_light(1.0)
CALL openXMLElement('energyParameters',(/'units'/),(/'Htr'/))
IF ( obsolete%lepr == 0 ) THEN ! not for floating energy parameters
e=1.0
ch(0:9) = (/'s','p','d','f','g','h','i','j','k','l'/)
......@@ -136,6 +139,15 @@ CONTAINS
rn,d,msh,vrd, e, f(:,1),f(:,2),ierr)
el(l,n,jsp) = e
IF (mpi%irank == 0) THEN
attributes = ''
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(6),'(f16.10)'), e
CALL writeXMLElementForm('atomicEP',(/'atomType','spin','branch','branchLowest','branchHighest','value'/),&
attributes,reshape((/10,4,6,12,13,5,6,1,3,16,16,16/),(/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
......@@ -291,6 +303,15 @@ CONTAINS
ello(ilo,n,jsp) = e
IF (mpi%irank == 0) THEN
attributes = ''
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(6),'(f16.10)'), e
CALL writeXMLElementForm('loAtomicEP',(/'atomType','spin','branch','branchLowest','branchHighest','value'/),&
attributes,reshape((/8,4,6,12,13,5,6,1,3,16,16,16/),(/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
......@@ -467,7 +488,7 @@ CONTAINS
enpara_new%el0=el
enpara_new%ello0=ello
enpara_new%evac0=evac
CALL closeXMLElement('energyParameters')
END SUBROUTINE lodpot
END MODULE m_lodpot
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