remove double deallocation causing segfault

src/RelaxSE_diag.F90

@@ -350,7 +350,7 @@ contains
           write(f_restart) (psi_SASS(idet,ivec),idet=1,ndet)
        end do
        flush(f_restart)
-       
+            
        !---  debug
        if (debugdav) then
           write(fdav,*) "psi_SASS - Iter =", iter
@@ -791,7 +791,7 @@ contains
     close(f_mat)
     close(f_mat2)
     close(f_bmat)
-    if (debugdav) close(666)
+    if (debugdav) close(fdav)
     close(667)
     close(f_Vm,status="delete")
     close(f_Wm,status="delete")

src/def_files.F90

@@ -164,6 +164,17 @@ subroutine def_files(prog_info)
      open (f_restart,file=prog_info%prefix(1:n)//"."//file_restart,&
           form="unformatted")
 
+      if (prog_info%restart) then
+         write(filename_mat,'(3A)') prog_info%prefix(1:n),".",file_guess
+         inquire(file=filename_mat, exist=lexist_mat)
+         if (.not. lexist_mat) then
+            call SASS_quit('restart requires in .guess file in input',f_output)
+         else
+            open (f_guess,file=prog_info%prefix(1:n)//"."//file_guess,&
+            form="unformatted")
+         endif
+     endif
+         
      if (prog_info%lreadHmat) then
         write(filename_mat,'(3A)') prog_info%prefix(1:n),".",file_mat
         inquire(file=filename_mat, exist=lexist_mat)
@@ -198,11 +209,13 @@ subroutine def_files(prog_info)
      open (f_bdet,file=file_bdet,form="unformatted")
      open (f_info,file=file_info,form="unformatted")
      open (f_restart,file=file_restart,form="unformatted")
+     open (f_guess,file=file_guess,form="unformatted")
      
      open (f_mat,file=file_mat,form="formatted")
      open (f_mat2,file=file_mat2,form="formatted")
      open (f_bmat,file=file_bmat,form="unformatted")
 
+
      if (prog_info%id_cpu.eq.0) then
         if (prog_info%iprint .gt. 1) then
            write(f_output,9001) file_fock, file_fock

src/gener_guess.F90

@@ -1051,21 +1051,11 @@ contains
        if (debugl) write(f_output,*) ">>> Debug : Guess vectors read from file"
     end if
 
-!!$--- Lecture des infos sur f_guess (chaque proc a son propre pointeur)
-    file_guess  = "guess"   ! fichier restart du precedent calcul utilise pour le
-    !                            restart de la procedure de Davidson
-
-    if (prog_info%Yprefix) then
-       call noblancs(prog_info%prefix,n)
-       open (f_guess,file=prog_info%prefix(1:n)//"."//file_guess,&
-            form="unformatted")
-    else
-       open (f_guess,file=file_guess,form="unformatted")
-    end if
+! !!$--- Lecture des infos sur f_guess (chaque proc a son propre pointeur)
 
-    ! lit tout
-    read(f_guess) nveclus,ndet,nconv, iter
-    read(f_guess) Ecoeur,PotNuc
+    rewind(f_guess)
+    read(f_guess,iostat=my_iostat, iomsg=my_iomsg) nveclus,ndet,nconv, iter
+    read(f_guess,iostat=my_iostat, iomsg=my_iomsg) Ecoeur,PotNuc
     
     allocate (ener(nveclus))
     read(f_guess) (ener(ivec), ivec =1,nveclus)
@@ -1212,7 +1202,7 @@ contains
     psi_0_guess(:,:) = 0.d0
     psi_0_guess(1:ndet , 1:n) = tmp_guess(1:ndet , 1:n) 
 
-    deallocate(ener,tmp_guess)
+    deallocate(tmp_guess)
 
   
 !!$ sorties

src/info.F90

@@ -263,7 +263,9 @@ Module Info
      !> @brief irrep of the target states
      Integer (KIND=kd_int), public :: vec_irrep
      !> @brief Number of target states
-     Integer (KIND=kd_int), public :: nvec, nconv 
+     Integer (KIND=kd_int), public :: nvec
+     !> @brief Number of converged states
+     Integer (KIND=kd_int), public :: nconv 
      !> @brief Number of spin configurations built from ref0
      Integer (KIND=kd_int), public :: ncfspref0
   end type v_infotype