Even more cleanup in eig66 routines

This time: Removal of unused variables for obsolete energy parameter storage.

diagonalization/chase_diag.F90

@@ -60,8 +60,8 @@ IMPLICIT NONE
     IF (juDFT_was_argument("-diag:chase")) THEN
        nevd = min(dimension%neigd,dimension%nvd+atoms%nlotot)
        nexd = min(max(nevd/4, 45),dimension%nvd+atoms%nlotot-nevd) !dimensioning for workspace
-       chase_eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,nevd+nexd,kpts%nkpt,DIMENSION%jspd,atoms%lmaxd,&
-                             atoms%nlod,atoms%ntype,atoms%nlotot,noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,mpi%n_size)
+       chase_eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,nevd+nexd,kpts%nkpt,DIMENSION%jspd,&
+                             noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,mpi%n_size)
     END IF
   END SUBROUTINE init_chase
 

eigen/eigen.F90

@@ -115,8 +115,8 @@ CONTAINS
     !IF (mpi%irank.EQ.0) CALL openXMLElementFormPoly('iteration',(/'numberForCurrentRun','overallNumber      '/),(/iter,v%iter/),&
     !                                                RESHAPE((/19,13,5,5/),(/2,2/)))
     
-     eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,DIMENSION%neigd,kpts%nkpt,DIMENSION%jspd,atoms%lmaxd,&
-                    atoms%nlod,atoms%ntype,atoms%nlotot,noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,mpi%n_size)
+     eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,DIMENSION%neigd,kpts%nkpt,DIMENSION%jspd,&
+                     noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,mpi%n_size)
 
      !---> set up and solve the eigenvalue problem
      !--->    loop over spins

hybrid/hybrid.F90

@@ -98,8 +98,8 @@ CONTAINS
     CALL timestart("Preparation for Hybrid functionals")
     CALL juDFT_WARN ("Hybrid functionals not working in this version")      
       
-    eig_id=open_eig(mpi%mpi_comm,dimension%nbasfcn,dimension%neigd,kpts%nkpt,dimension%jspd,atoms%lmaxd,atoms%nlod,&
-                    atoms%ntype,atoms%nlotot,noco%l_noco,.FALSE.,sym%invs.AND..NOT.noco%l_noco,noco%l_soc,.FALSE.,mpi%n_size)
+    eig_id=open_eig(mpi%mpi_comm,dimension%nbasfcn,dimension%neigd,kpts%nkpt,dimension%jspd,&
+                    noco%l_noco,.FALSE.,sym%invs.AND..NOT.noco%l_noco,noco%l_soc,.FALSE.,mpi%n_size)
     
     !construct the mixed-basis
     CALL timestart("generation of mixed basis")

io/eig66_da.F90

@@ -34,8 +34,8 @@ CONTAINS
     END SELECT
   END SUBROUTINE priv_find_data
 
-  SUBROUTINE open_eig(id,nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,create,l_real,l_soc,filename)
-    INTEGER, INTENT(IN) :: id,nmat,neig,nkpts,jspins,nlo,ntype,lmax,nlotot
+  SUBROUTINE open_eig(id,nmat,neig,nkpts,jspins,create,l_real,l_soc,filename)
+    INTEGER, INTENT(IN) :: id,nmat,neig,nkpts,jspins
     LOGICAL, INTENT(IN) :: create,l_real,l_soc
     CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
     !locals
@@ -48,7 +48,7 @@ CONTAINS
     CALL priv_find_data(id,d)
 
     IF (PRESENT(filename)) d%fname=filename
-    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_real,l_soc)
+    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,l_real,l_soc)
 
     !Calculate the record length
 

io/eig66_data.F90

@@ -13,7 +13,7 @@ module m_eig66_data
 
     TYPE :: t_data
        INTEGER:: io_mode
-       INTEGER:: jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype
+       INTEGER:: jspins,nkpts,nmat,neig,nlo,ntype
        LOGICAL:: l_real,l_soc
     END TYPE
 
@@ -25,7 +25,7 @@ module m_eig66_data
 
     TYPE,extends(t_data):: t_data_MPI
        INTEGER             :: n_size=1
-       INTEGER             :: size_k,size_el,size_ello,size_eig
+       INTEGER             :: size_k,size_eig
        INTEGER             :: eig_handle,zr_handle,zc_handle,neig_handle,w_iks_handle
        INTEGER,ALLOCATABLE :: pe_basis(:,:),slot_basis(:,:)
        INTEGER,ALLOCATABLE :: pe_ev(:,:,:),slot_ev(:,:,:)
@@ -64,18 +64,14 @@ module m_eig66_data
 
     contains
     
-    subroutine eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_real,l_soc)
+    subroutine eig66_data_storedefault(d,jspins,nkpts,nmat,neig,l_real,l_soc)
     CLASS(t_data)::d
-    INTEGER,INTENT(IN)::jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype
+    INTEGER,INTENT(IN)::jspins,nkpts,nmat,neig
     LOGICAL,INTENT(IN):: l_real,l_soc
     d%jspins=jspins
     d%nkpts=nkpts
     d%nmat=nmat
     d%neig=neig
-    d%lmax=lmax
-    d%nlotot=nlotot
-    d%nlo=nlo
-    d%ntype=ntype
     d%l_real=l_real
     d%l_soc=l_soc
     END SUBROUTINE

io/eig66_hdf.F90

@@ -57,7 +57,7 @@ CONTAINS
     END SELECT
   END SUBROUTINE priv_find_data
   !----------------------------------------------------------------------
-  SUBROUTINE open_eig(id,mpi_comm,nmat,neig,nkpts,jspins,lmax,nlo,ntype,create,l_real,l_soc,nlotot,readonly,filename)
+  SUBROUTINE open_eig(id,mpi_comm,nmat,neig,nkpts,jspins,create,l_real,l_soc,readonly,filename)
 
     !*****************************************************************
     !     opens hdf-file for eigenvectors+values
@@ -65,7 +65,7 @@ CONTAINS
     IMPLICIT NONE
 
     INTEGER, INTENT(IN) :: id,mpi_comm
-    INTEGER, INTENT(IN) :: nmat,neig,nkpts,jspins,nlo,ntype,lmax,nlotot
+    INTEGER, INTENT(IN) :: nmat,neig,nkpts,jspins
     LOGICAL, INTENT(IN) :: create,readonly,l_real,l_soc
     CHARACTER(LEN=*),OPTIONAL :: filename
 
@@ -95,7 +95,7 @@ CONTAINS
 #endif 
     CALL priv_find_data(id,d)
     IF (PRESENT(filename)) d%fname=filename
-    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_real,l_soc)
+    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,l_real,l_soc)
     !set access_flags according
     IF (readonly) THEN
        access_mode=H5F_ACC_RDONLY_F

io/eig66_io.F90

@@ -15,7 +15,7 @@ MODULE m_eig66_io
   PUBLIC read_eig, write_eig
 CONTAINS
 
-  FUNCTION open_eig(mpi_comm,nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,&
+  FUNCTION open_eig(mpi_comm,nmat,neig,nkpts,jspins,&
                     l_noco,l_create,l_real,l_soc,l_readonly,n_size,mode_in,filename)&
            RESULT(id)
     USE m_eig66_hdf,ONLY:open_eig_hdf=>open_eig
@@ -23,7 +23,7 @@ CONTAINS
     USE m_eig66_mem,ONLY:open_eig_mem=>open_eig
     USE m_eig66_MPI,ONLY:open_eig_mpi=>open_eig
     IMPLICIT NONE
-    INTEGER,INTENT(IN)          :: nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,mpi_comm
+    INTEGER,INTENT(IN)          :: nmat,neig,nkpts,jspins,mpi_comm
     LOGICAL,INTENT(IN)          :: l_noco,l_readonly,l_create,l_real,l_soc
     INTEGER,INTENT(IN),OPTIONAL :: n_size,mode_in
     CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
@@ -70,13 +70,13 @@ CONTAINS
     CALL timestart("Open file/memory for IO of eig66")
     SELECT CASE (eig66_data_mode(id))
     CASE (DA_mode)
-       CALL open_eig_DA(id,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,nlotot,l_create,l_real,l_soc,filename)
+       CALL open_eig_DA(id,nmat,neig_local,nkpts,jspins,l_create,l_real,l_soc,filename)
     CASE (hdf_mode)
-       CALL open_eig_HDF(id,mpi_comm,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_readonly,filename)
+       CALL open_eig_HDF(id,mpi_comm,nmat,neig_local,nkpts,jspins,l_create,l_real,l_soc,l_readonly,filename)
     CASE (mem_mode)
-       CALL open_eig_MEM(id,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_noco,filename)
+       CALL open_eig_MEM(id,nmat,neig_local,nkpts,jspins,l_create,l_real,l_soc,l_noco,filename)
     CASE (mpi_mode)
-       CALL open_eig_MPI(id,mpi_comm,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_noco,n_size,filename)
+       CALL open_eig_MPI(id,mpi_comm,nmat,neig_local,nkpts,jspins,l_create,l_real,l_soc,l_noco,n_size,filename)
     CASE DEFAULT
        CALL juDFT_error("Invalid IO-mode in eig66_io")
     END SELECT

io/eig66_mem.F90

@@ -25,8 +25,8 @@ CONTAINS
     END SELECT
   END SUBROUTINE priv_find_data
 
-  SUBROUTINE open_eig(id,nmat,neig,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_noco,filename)
-    INTEGER, INTENT(IN) :: id,nmat,neig,nkpts,jspins,nlo,ntype,lmax,nlotot
+  SUBROUTINE open_eig(id,nmat,neig,nkpts,jspins,l_create,l_real,l_soc,l_noco,filename)
+    INTEGER, INTENT(IN) :: id,nmat,neig,nkpts,jspins
     LOGICAL, INTENT(IN) :: l_noco,l_create,l_real,l_soc
     CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
     !locals
@@ -43,7 +43,7 @@ CONTAINS
 
     ENDIF
 
-    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_real,l_soc)
+    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,l_real,l_soc)
 
     !d%eig_int
     ALLOCATE(d%eig_int(jspins*nkpts))
@@ -65,7 +65,7 @@ CONTAINS
       USE m_eig66_da,ONLY:open_eig_IO=>open_eig,read_eig_IO=>read_eig,close_eig_IO=>close_eig
       INTEGER:: jspin,nk,i,ii,iii,nv,tmp_id
       REAL   :: wk,bk3(3),evac(2)
-      REAL    :: eig(neig),w_iks(neig),ello(d%nlo,d%ntype),el(d%lmax,d%ntype)
+      REAL    :: eig(neig),w_iks(neig)
       TYPE(t_mat):: zmat
 
       zmat%l_real=l_real
@@ -74,7 +74,7 @@ CONTAINS
       ALLOCATE(zmat%data_r(nmat,neig),zmat%data_c(nmat,neig))
     
       tmp_id=eig66_data_newid(DA_mode)
-      CALL open_eig_IO(tmp_id,nmat,neig,nkpts,jspins,d%lmax,d%nlo,d%ntype,nlotot,.FALSE.,l_real,l_soc,filename)
+      CALL open_eig_IO(tmp_id,nmat,neig,nkpts,jspins,.FALSE.,l_real,l_soc,filename)
       DO jspin=1,jspins
          DO nk=1,nkpts
             CALL read_eig_IO(tmp_id,nk,jspin,i,eig,w_iks,zmat=zmat)
@@ -108,16 +108,16 @@ CONTAINS
       USE m_eig66_DA,ONLY:open_eig_DA=>open_eig,write_eig_DA=>write_eig,close_eig_DA=>close_eig
       IMPLICIT NONE
 
-      INTEGER:: nlotot,nk,jspin,nv,i,ii,tmp_id
+      INTEGER:: nk,jspin,nv,i,ii,tmp_id
       REAL   :: wk,bk3(3),evac(2)
-      REAL    :: eig(SIZE(d%eig_eig,1)),w_iks(SIZE(d%eig_eig,1)),ello(d%nlo,d%ntype),el(d%lmax,d%ntype)
+      REAL    :: eig(SIZE(d%eig_eig,1)),w_iks(SIZE(d%eig_eig,1))
       TYPE(t_mat)::zmat
       zmat%l_real=d%l_real
       zmat%matsize1=d%nmat
       zmat%matsize2=SIZE(d%eig_eig,1)
       ALLOCATE(zmat%data_r(d%nmat,SIZE(d%eig_eig,1)),zmat%data_c(d%nmat,SIZE(d%eig_eig,1)))
       tmp_id=eig66_data_newid(DA_mode)
-      CALL open_eig_DA(tmp_id,d%nmat,d%neig,d%nkpts,d%jspins,d%lmax,d%nlo,d%ntype,d%nlotot,.FALSE.,d%l_real,d%l_soc,filename)
+      CALL open_eig_DA(tmp_id,d%nmat,d%neig,d%nkpts,d%jspins,.FALSE.,d%l_real,d%l_soc,filename)
       DO jspin=1,d%jspins
          DO nk=1,d%nkpts
             !TODO this code is no longer working

io/eig66_mpi.F90

@@ -25,10 +25,10 @@ CONTAINS
   END SUBROUTINE priv_find_data
 
 
-  SUBROUTINE open_eig(id,mpi_comm,nmat,neig,nkpts,jspins,lmax,nlo,ntype,create,l_real,l_soc,nlotot,l_noco,n_size_opt,filename)
+  SUBROUTINE open_eig(id,mpi_comm,nmat,neig,nkpts,jspins,create,l_real,l_soc,l_noco,n_size_opt,filename)
     USE,INTRINSIC::iso_c_binding
     IMPLICIT NONE
-    INTEGER, INTENT(IN) :: id,mpi_comm,nmat,neig,nkpts,jspins,nlo,ntype,lmax,nlotot
+    INTEGER, INTENT(IN) :: id,mpi_comm,nmat,neig,nkpts,jspins
     LOGICAL, INTENT(IN) :: l_noco,create,l_real,l_soc
     INTEGER,INTENT(IN),OPTIONAL:: n_size_opt
     CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
@@ -38,7 +38,7 @@ CONTAINS
     TYPE(t_data_MPI),POINTER :: d
 
     CALL priv_find_data(id,d)
-    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_real.and..not.l_soc,l_soc)
+    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,l_real.and..not.l_soc,l_soc)
 
     IF (PRESENT(n_size_opt)) d%n_size=n_size_opt
     IF (ALLOCATED(d%pe_ev)) THEN
@@ -142,7 +142,7 @@ CONTAINS
       USE m_eig66_DA,ONLY:open_eig_DA=>open_eig,read_eig_DA=>read_eig,close_eig_da=>close_eig
       INTEGER:: jspin,nk,i,ii,iii,nv,tmp_id
       REAL   :: wk,bk3(3),evac(2)
-      REAL    :: eig(neig),w_iks(neig),ello(nlo,ntype),el(lmax,ntype)
+      REAL    :: eig(neig),w_iks(neig)
       TYPE(t_zmat)::zmat
       zmat%l_real=d%l_real
       zmat%nbasfcn=nmat
@@ -151,7 +151,7 @@ CONTAINS
       !only do this with PE=0
       IF (d%irank==0) THEN
          tmp_id=eig66_data_newid(DA_mode)
-         CALL open_eig_DA(tmp_id,nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,.FALSE.,d%l_real,l_soc,filename)
+         CALL open_eig_DA(tmp_id,nmat,neig,nkpts,jspins,.FALSE.,d%l_real,l_soc,filename)
          DO jspin=1,jspins
             DO nk=1,nkpts
                !CALL read_eig_DA(tmp_id,nk,jspin,nv,i,bk3,wk,ii,eig,w_iks,el,ello,evac,zmat=zmat)
@@ -180,19 +180,18 @@ CONTAINS
       USE m_eig66_DA,ONLY:open_eig_DA=>open_eig,write_eig_DA=>write_eig,close_eig_DA=>close_eig
       IMPLICIT NONE
 
-      INTEGER:: nlotot,nk,jspin,nv,i,ii,tmp_id
+      INTEGER:: nk,jspin,nv,i,ii,tmp_id
       REAL   :: wk,bk3(3),evac(2)
-      REAL    :: eig(d%neig),w_iks(d%neig),ello(d%nlo,d%ntype),el(d%lmax,d%ntype)
+      REAL    :: eig(d%neig),w_iks(d%neig)
       TYPE(t_zmat)::zmat
       zmat%l_real=d%l_real
       zmat%nbasfcn=d%nmat
       zmat%nbands=d%neig
       allocate(zmat%z_r(d%nmat,d%neig),zmat%z_c(d%nmat,d%neig))
-      nlotot=d%nlotot
 
       IF (d%irank==0) THEN
          tmp_id=eig66_data_newid(DA_mode)
-         CALL open_eig_DA(tmp_id,d%nmat,d%neig,d%nkpts,d%jspins,d%lmax,d%nlo,d%ntype,d%nlotot,.FALSE.,d%l_real,d%l_soc,filename)
+         CALL open_eig_DA(tmp_id,d%nmat,d%neig,d%nkpts,d%jspins,.FALSE.,d%l_real,d%l_soc,filename)
          DO jspin=1,d%jspins
             DO nk=1,d%nkpts
                !CALL read_eig(id,nk,jspin,nv,i,bk3,wk,ii,eig,w_iks,el,ello,evac,zmat=zmat)