Commit 7d22fe44 by 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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