Commit 7d22fe44 authored by Daniel Wortmann's avatar Daniel Wortmann

More modifications for IO of DOS data, in eigen.F90 the call to open_eig still has to be modified

parent 2c8d31e9
...@@ -2,7 +2,7 @@ MODULE m_eigen ...@@ -2,7 +2,7 @@ MODULE m_eigen
use m_juDFT use m_juDFT
CONTAINS CONTAINS
SUBROUTINE eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,& SUBROUTINE eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,&
sym,kpts,dimension, vacuum, input, cell, enpara_in, noco,jij, oneD,hybrid,& sym,kpts,dimension, vacuum, input, cell, enpara_in,banddos, noco,jij, oneD,hybrid,&
it,eig_id,results) it,eig_id,results)
!********************************************************************* !*********************************************************************
! sets up and solves the eigenvalue problem for a basis of lapws. ! sets up and solves the eigenvalue problem for a basis of lapws.
...@@ -56,6 +56,7 @@ CONTAINS ...@@ -56,6 +56,7 @@ CONTAINS
TYPE(t_input),INTENT(IN) :: input TYPE(t_input),INTENT(IN) :: input
TYPE(t_vacuum),INTENT(IN) :: vacuum TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_noco),INTENT(IN) :: noco TYPE(t_noco),INTENT(IN) :: noco
TYPE(t_banddos),INTENT(IN) :: banddos
TYPE(t_jij),INTENT(IN) :: jij TYPE(t_jij),INTENT(IN) :: jij
TYPE(t_sym),INTENT(IN) :: sym TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_stars),INTENT(IN) :: stars TYPE(t_stars),INTENT(IN) :: stars
......
...@@ -585,6 +585,8 @@ ...@@ -585,6 +585,8 @@
end type end type
TYPE t_banddos TYPE t_banddos
LOGICAL :: dos LOGICAL :: dos
LOGICAL :: l_mcd
LOGICAL :: l_orb
LOGICAL :: vacdos LOGICAL :: vacdos
INTEGER :: ndir INTEGER :: ndir
REAL :: e1_dos REAL :: e1_dos
......
...@@ -87,7 +87,7 @@ module m_eig66_data ...@@ -87,7 +87,7 @@ module m_eig66_data
subroutine eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_dos,l_mcd,l_orb) subroutine eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_dos,l_mcd,l_orb)
CLASS(t_data)::d CLASS(t_data)::d
INTEGER,INTENT(IN)::jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype INTEGER,INTENT(IN)::jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype
LOGICAL,INTENT(IN)::l_dos,l_mcd,l_orb LOGICAL,INTENT(IN),OPTIONAL::l_dos,l_mcd,l_orb
d%jspins=jspins d%jspins=jspins
d%nkpts=nkpts d%nkpts=nkpts
d%nmat=nmat d%nmat=nmat
...@@ -96,9 +96,15 @@ module m_eig66_data ...@@ -96,9 +96,15 @@ module m_eig66_data
d%nlotot=nlotot d%nlotot=nlotot
d%nlo=nlo d%nlo=nlo
d%ntype=ntype d%ntype=ntype
d%l_dos=l_dos if (present(l_dos)) THEN
d%l_mcd=l_mcd d%l_dos=l_dos
d%l_orb=l_orb d%l_mcd=l_mcd
d%l_orb=l_orb
else
d%l_dos=.false.
d%l_mcd=.false.
d%l_orb=.false.
endif
END SUBROUTINE END SUBROUTINE
subroutine eig66_find_data(d,id,io_mode) subroutine eig66_find_data(d,id,io_mode)
......
...@@ -496,7 +496,7 @@ ...@@ -496,7 +496,7 @@
! WRITE(6,fmt='(A)') 'Starting 1st variation ...' ! WRITE(6,fmt='(A)') 'Starting 1st variation ...'
CALL timestart("eigen") CALL timestart("eigen")
CALL eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,& CALL eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,&
sym,kpts,dimension,vacuum,input,cell,enpara,noco,jij,oneD,hybrid,& sym,kpts,dimension,vacuum,input,cell,enpara,banddos,noco,jij,oneD,hybrid,&
it,eig_id, results) it,eig_id, results)
CALL timestop("eigen") CALL timestop("eigen")
! !
......
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