Fixed memory in pt2 slaves

src/cipsi/pt2_stoch_routines.irp.f

@@ -15,7 +15,7 @@ END_PROVIDER
   e = elec_num - n_core_orb * 2
   pt2_n_tasks_max = 1+min((e*(e-1))/2, int(dsqrt(dble(N_det_selectors)))/4)
   do i=1,N_det_generators
-    pt2_F(i) = 1 + int(dble(pt2_n_tasks_max)*maxval(dsqrt(dabs(psi_coef_sorted_gen(i,1:N_states)))))
+    pt2_F(i) = 1 + int(dble(pt2_n_tasks_max)*dsqrt(dabs(psi_coef_sorted_gen(i,pt2_stoch_istate))))
   enddo
 END_PROVIDER
 

src/cipsi/selection.irp.f

@@ -161,19 +161,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
   PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
   PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp
 
-  ii = min(N_det,(elec_alpha_num*(mo_num-elec_alpha_num))**2)
-  rss = memory_of_double(             &
-            2*N_int*2*ii   &   ! minilist, fullminilist
-          + N_states*mo_num*mo_num    &   ! mat
-        ) + memory_of_int(            &
-          + 2*ii                      &   ! preinteresting, prefullinteresting,
-          + 2*ii                      &   ! interesting, fullinteresting
-          + mo_num*mo_num/2           &   ! banned
-          + mo_num/2                  &   ! bannedOrb
-        )
-
-  call check_mem(rss,irp_here)
-  
   monoAdo = .true.
   monoBdo = .true.
   

src/cipsi/slave_cipsi.irp.f

@@ -245,6 +245,42 @@ subroutine run_slave_main
         call mpi_print('Entering OpenMP section')
       IRP_ENDIF
       if (.true.) then
+        integer :: nproc_target, ii
+        double precision :: mem_collector, mem, rss
+
+        call resident_memory(rss)
+
+        nproc_target = nthreads_pt2
+        ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2)
+
+        do
+          mem = rss +                             & !
+                nproc_target * 8.d0 *             & ! bytes
+                ( 0.5d0*pt2_n_tasks_max           & ! task_id
+                + 64.d0*pt2_n_tasks_max           & ! task
+                + 3.d0*pt2_n_tasks_max*N_states   & ! pt2, variance, norm
+                + 1.d0*pt2_n_tasks_max            & ! i_generator, subset
+                + 2.d0*(N_int*2.d0*N_det+ N_det)  & ! selection buffers
+                + 1.d0*(N_int*2.d0*N_det+ N_det)  & ! sort/merge selection buffers
+                + 2.0d0*(ii)                      & ! preinteresting, interesting,
+                                                    ! prefullinteresting, fullinteresting
+                + 2.0d0*(N_int*2*ii)              & ! minilist, fullminilist
+                + 1.0d0*(N_states*mo_num*mo_num)  & ! mat
+                ) / 1024.d0**3
+
+          if (nproc_target == 0) then
+            call check_mem(mem,irp_here)
+            nproc_target = 1
+            exit
+          endif
+
+          if (mem+rss < qp_max_mem) then
+            exit
+          endif
+
+          nproc_target = nproc_target - 1
+
+        enddo
         !$OMP PARALLEL PRIVATE(i)
         i = omp_get_thread_num()
         call run_pt2_slave(0,i,pt2_e0_denominator)