Improve mmap in davidson

src/davidson/diagonalization_hs2_dressed.irp.f

@@ -223,12 +223,11 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
       exit
     endif
 
-    if (itermax > 4) then
+    if (disk_based_davidson) then
-      itermax = itermax - 1
-    else if (m==1.and.disk_based_davidson) then
       m=0
       disk_based = .True.
-      itermax = 6
+    else if (itermax > 4) then
+      itermax = itermax - 1
     else
       nproc_target = nproc_target - 1
     endif
@@ -267,14 +266,12 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
 
   if (disk_based) then
     ! Create memory-mapped files for W and S
-    type(c_ptr) :: ptr_w, ptr_s
+    type(mmap_type) :: map_s, map_w
-    integer :: fd_s, fd_w
+
-    call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),&
+    call mmap_create_d('', (/ 1_8*sze, 1_8*N_st_diag*itermax /), .False., .True., map_w)
-        8, fd_w, .False., .True., ptr_w)
+    call mmap_create_s('', (/ 1_8*sze, 1_8*N_st_diag*itermax /), .False., .True., map_s)
-    call mmap(trim(ezfio_work_dir)//'davidson_s', (/int(sze,8),int(N_st_diag*itermax,8)/),&
+    w => map_w%d2
-        4, fd_s, .False., .True., ptr_s)
+    s => map_s%s2
-    call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
-    call c_f_pointer(ptr_s, s, (/sze,N_st_diag*itermax/))
   else
     allocate(W(sze,N_st_diag*itermax), S(sze,N_st_diag*itermax))
   endif
@@ -755,13 +752,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
 
   if (disk_based)then
     ! Remove temp files
-    integer, external :: getUnitAndOpen
+    call mmap_destroy(map_w)
-    call munmap( (/int(sze,8),int(N_st_diag*itermax,8)/), 8, fd_w, ptr_w )
+    call mmap_destroy(map_s)
-    fd_w = getUnitAndOpen(trim(ezfio_work_dir)//'davidson_w','r')
-    close(fd_w,status='delete')
-    call munmap( (/int(sze,8),int(N_st_diag*itermax,8)/), 4, fd_s, ptr_s )
-    fd_s = getUnitAndOpen(trim(ezfio_work_dir)//'davidson_s','r')
-    close(fd_s,status='delete')
   else
     deallocate(W,S)
   endif

src/davidson/u0_h_u0.irp.f

@@ -212,7 +212,7 @@ subroutine H_u_0_nstates_openmp_work_$N_int(v_t,u_t,N_st,sze,istart,iend,ishift,
       !$OMP          istart, iend, istep, irp_here, v_t,             &
       !$OMP          ishift, idx0, u_t, maxab, compute_singles,      &
       !$OMP          singles_alpha_csc,singles_alpha_csc_idx,        &
-      !$OMP          singles_beta_csc_,singles_beta_csc_idx)          &
+      !$OMP          singles_beta_csc,singles_beta_csc_idx)          &
       !$OMP   PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,     &
       !$OMP          lcol, lrow, l_a, l_b, utl, kk, u_is_sparse,     &
       !$OMP          buffer, doubles, n_doubles, umax,               &

src/utils/mmap.f90

@@ -23,6 +23,11 @@ module mmap_module
     double precision, pointer :: d2(:,:)
     double precision, pointer :: d3(:,:,:)
     double precision, pointer :: d4(:,:,:,:)
+
+    real, pointer :: s1(:)
+    real, pointer :: s2(:,:)
+    real, pointer :: s3(:,:,:)
+    real, pointer :: s4(:,:,:,:)
   end type mmap_type
 
   interface
@@ -176,6 +181,10 @@ module mmap_module
       map%d2 => NULL()
       map%d3 => NULL()
       map%d4 => NULL()
+      map%s1 => NULL()
+      map%s2 => NULL()
+      map%s3 => NULL()
+      map%s4 => NULL()
       map%i1 => NULL()
       map%i2 => NULL()
       map%i3 => NULL()
@@ -211,6 +220,30 @@ module mmap_module
       end select
   end subroutine
 
+  subroutine mmap_create_s(filename, shape, read_only, single_node, map)
+      implicit none
+      character*(*), intent(in)      :: filename   ! Name of the mapped file
+      integer*8, intent(in)          :: shape(:)   ! Shape of the array to map
+      logical, intent(in)            :: read_only  ! If true, mmap is read-only
+      logical, intent(in)            :: single_node! If true, mmap is on a single node
+      type(mmap_type), intent(out)   :: map        ! mmap
+
+      call mmap_create(filename, shape, 4, read_only, single_node, map)
+
+      select case (size(shape))
+        case (1)
+          call c_f_pointer(map%ptr, map%s1, shape)
+        case (2)
+          call c_f_pointer(map%ptr, map%s2, shape)
+        case (3)
+          call c_f_pointer(map%ptr, map%s3, shape)
+        case (4)
+          call c_f_pointer(map%ptr, map%s4, shape)
+        case default
+          stop 'mmap: dimension not implemented'
+      end select
+  end subroutine
+
   subroutine mmap_create_i(filename, shape, read_only, single_node, map)
       implicit none
       character*(*), intent(in)      :: filename   ! Name of the mapped file
@@ -269,6 +302,10 @@ module mmap_module
       map%filename = ''
       map%length   = 0
       map%fd       = 0
+      map%s1 => NULL()
+      map%s2 => NULL()
+      map%s3 => NULL()
+      map%s4 => NULL()
       map%d1 => NULL()
       map%d2 => NULL()
       map%d3 => NULL()