Possibility to increase the number of vectors to be computed

• possibility to change nvec after a restart to ask for more vectors
• possibility to specify the number of converged vectors to increase the convergence threshold on some vectors

src/lect_data.F90

@@ -67,9 +67,9 @@ Subroutine lect_data(g_info, prog_info, o_info, v_info, det_info, ener_info, &
   call read_orbinp(f_input, o_info)
   !Verfication of the method and given orb kinds
   call check_orb_vs_method(prog_info, o_info)
-  if (prog_info%id_cpu.eq.0) then         
-     write(f_output,'(a39)') "  Transfert d''information par namelist"
-  endif
+  ! if (prog_info%id_cpu.eq.0) then         
+  !    write(f_output,'(a39)') "  Transfert d''information par namelist"
+  ! endif
   
 
   !Calcul de orb_info(i,iorb)
@@ -328,25 +328,27 @@ subroutine read_vecinp(iunit, g_info, prog_info, v_info, det_info, ener_info)
   type(det_infotype), intent(inout) :: det_info
   type(ener_infotype),intent(inout) :: ener_info
 
-  integer (KIND=kd_int) :: stot, sz, vec_irrep, nvec, &
+  integer (KIND=kd_int) :: stot, sz, vec_irrep, nvec, nconv, &
        nref0, nelact, itmp
 
-  namelist /vecinp/ stot, sz, vec_irrep, nvec, nref0, nelact
+  namelist /vecinp/ stot, sz, vec_irrep, nvec, nconv, nref0, nelact
 
   ! v_info
-  stot = 1
-  sz   = 0
+  stot      = 1
+  sz        = 0
   vec_irrep = 1
-  nvec = 1
+  nvec      = 1
+  nconv     =-1
 
   nref0 = 1
   nelact = 0
 
   read(iunit, vecinp)
-  v_info%stot = stot
-  v_info%sz   = sz
+  v_info%stot  = stot
+  v_info%sz    = sz
   v_info%vec_irrep = vec_irrep
-  v_info%nvec = nvec
+  v_info%nvec  = nvec
+  v_info%nconv = nconv
   allocate(ener_info%ener(nvec))
   ener_info%ener(:) = 0.d0
 
@@ -427,7 +429,8 @@ subroutine wrt_infoinp(iunit, g_info, o_info, v_info, bdav_info)
 
   !Impressions vecinp et orbinp
   write(iunit,*)     
-  write(iunit,fmt1) "  Nbre de vecteurs                 ", v_info%nvec  
+  write(iunit,fmt1) "  Nbre de vecteurs                 ", v_info%nvec
+  if (v_info%nconv.ne.-1) write(iunit,fmt1) "  Nbre de vecteurs converges       ", v_info%nconv
   write(iunit,fmt2) "  2S+1, 2Sz                        ", v_info%stot, v_info%sz
   write(iunit,fmt2) "  Irrep                            ", v_info%vec_irrep
   write(iunit,fmt2) "  Nbre d'electrons actifs          ", g_info%nelact
@@ -598,6 +601,10 @@ subroutine read_davidinp(iunit, bdav_info, prog_info)
   bdav_info%iter0     = iter0
   bdav_info%conv_ener = conv_ener
   bdav_info%debug_dav = debug_dav
+  if (debug_dav) then
+     write(f_output,*) " debug_dav active"
+     write(f_output,*)
+  end if
 
   if (SizeheffDavidson.lt.1) &
        call SASS_quit('>>> Error in SizeheffDavidson : must be at least 1 (default = 10) <<<',f_output)