Commit 7f755031 authored by Gregor Michalicek's avatar Gregor Michalicek

Add some output for numerical parameters to out.xml

parent 0e1bcd00
......@@ -27,6 +27,7 @@ io/r_inpXML.F90
io/writeOutHeader.F90
io/wrtdop.f90
io/w_inpXML.f90
io/writeOutParameters.f90
io/xsf_io.f90
io/xmlIntWrapFort.f90
io/xmlOutput.F90
......
MODULE m_writeOutParameters
IMPLICIT NONE
CONTAINS
SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
oneD,hybrid,jij,cell,banddos,sliceplot,xcpot,&
noco,dimension,enpara,sphhar)
USE m_types
USE m_xmlOutput
TYPE(t_mpi), INTENT(IN) :: mpi
TYPE(t_input), INTENT(IN) :: input
TYPE(t_sym), INTENT(IN) :: sym
TYPE(t_stars), INTENT(IN) :: stars
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_vacuum), INTENT(IN) :: vacuum
TYPE(t_obsolete), INTENT(IN) :: obsolete
TYPE(t_kpts), INTENT(IN) :: kpts
TYPE(t_oneD), INTENT(IN) :: oneD
TYPE(t_hybrid), INTENT(IN) :: hybrid
TYPE(t_Jij), INTENT(IN) :: jij
TYPE(t_cell), INTENT(IN) :: cell
TYPE(t_banddos), INTENT(IN) :: banddos
TYPE(t_sliceplot), INTENT(IN) :: sliceplot
TYPE(t_xcpot), INTENT(IN) :: xcpot
TYPE(t_noco), INTENT(IN) :: noco
TYPE(t_dimension), INTENT(IN) :: dimension
TYPE(t_enpara), INTENT(IN) :: enpara
TYPE(t_sphhar), INTENT(IN) :: sphhar
CHARACTER(LEN=20) :: attributes(7)
CALL openXMLElementNoAttributes('numericalParameters')
WRITE(attributes(1),'(i0)') atoms%nat
WRITE(attributes(2),'(i0)') atoms%ntype
WRITE(attributes(3),'(i0)') atoms%jmtd
WRITE(attributes(4),'(i0)') atoms%n_u
CALL writeXMLElementFormPoly('atomsInCell',(/'nat ','ntype','jmtd ','n_u '/),&
attributes(:4),reshape((/3,5,4,3,8,8,8,8/),(/4,2/)))
WRITE(attributes(1),'(i0)') dimension%nvd
WRITE(attributes(2),'(i0)') atoms%lmaxd
WRITE(attributes(3),'(i0)') atoms%nlotot
CALL writeXMLElementFormPoly('basis',(/'nvd ','lmaxd ','nlotot'/),&
attributes(:3),reshape((/3,5,6,8,8,8/),(/3,2/)))
WRITE(attributes(1),'(i0)') stars%ng3
WRITE(attributes(2),'(i0)') stars%ng2
CALL writeXMLElementFormPoly('density',(/'ng3','ng2'/),&
attributes(:2),reshape((/3,3,8,8/),(/2,2/)))
CALL closeXMLElement('numericalParameters')
END SUBROUTINE writeOutParameters
END MODULE m_writeOutParameters
......@@ -27,6 +27,7 @@
USE m_xmlOutput
USE m_constants
USE m_winpXML
USE m_writeOutParameters
USE m_setupMPI
USE m_cdn_io
USE m_fleur_info
......@@ -749,6 +750,9 @@
END IF
IF (mpi%irank.EQ.0) THEN
CALL writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
oneD,hybrid,jij,cell,banddos,sliceplot,xcpot,&
noco,dimension,enpara,sphhar)
CALL fleur_info(kpts)
CALL deleteDensities()
END IF
......
......@@ -108,9 +108,7 @@ CONTAINS
ELSE
! |vi> = w|vi>
! loop to generate um : um = sm1 + alpha*fm1 - \sum <fm1|w|vi> ui
DO k = 1, nmap
um(k) = input%alpha * fm1(k) + sm1(k)
END DO
um(:nmap) = input%alpha * fm1(:nmap) + sm1(:nmap)
iread = MIN(mit-1,input%maxiter+1)
DO it = 2, iread
CALL readUVec(input,hybrid,nmap,it-mit,mit,ui)
......
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