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Fixed memory in pt2 slaves
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@ -15,7 +15,7 @@ END_PROVIDER
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e = elec_num - n_core_orb * 2
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pt2_n_tasks_max = 1+min((e*(e-1))/2, int(dsqrt(dble(N_det_selectors)))/4)
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do i=1,N_det_generators
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pt2_F(i) = 1 + int(dble(pt2_n_tasks_max)*maxval(dsqrt(dabs(psi_coef_sorted_gen(i,1:N_states)))))
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pt2_F(i) = 1 + int(dble(pt2_n_tasks_max)*dsqrt(dabs(psi_coef_sorted_gen(i,pt2_stoch_istate))))
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enddo
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END_PROVIDER
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@ -161,19 +161,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp
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ii = min(N_det,(elec_alpha_num*(mo_num-elec_alpha_num))**2)
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rss = memory_of_double( &
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2*N_int*2*ii & ! minilist, fullminilist
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+ N_states*mo_num*mo_num & ! mat
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) + memory_of_int( &
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+ 2*ii & ! preinteresting, prefullinteresting,
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+ 2*ii & ! interesting, fullinteresting
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+ mo_num*mo_num/2 & ! banned
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+ mo_num/2 & ! bannedOrb
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)
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call check_mem(rss,irp_here)
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monoAdo = .true.
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monoBdo = .true.
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@ -245,6 +245,42 @@ subroutine run_slave_main
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call mpi_print('Entering OpenMP section')
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IRP_ENDIF
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if (.true.) then
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integer :: nproc_target, ii
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double precision :: mem_collector, mem, rss
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call resident_memory(rss)
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nproc_target = nthreads_pt2
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ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2)
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do
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mem = rss + & !
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nproc_target * 8.d0 * & ! bytes
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( 0.5d0*pt2_n_tasks_max & ! task_id
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+ 64.d0*pt2_n_tasks_max & ! task
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+ 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm
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+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
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+ 2.d0*(N_int*2.d0*N_det+ N_det) & ! selection buffers
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+ 1.d0*(N_int*2.d0*N_det+ N_det) & ! sort/merge selection buffers
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+ 2.0d0*(ii) & ! preinteresting, interesting,
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! prefullinteresting, fullinteresting
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+ 2.0d0*(N_int*2*ii) & ! minilist, fullminilist
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+ 1.0d0*(N_states*mo_num*mo_num) & ! mat
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) / 1024.d0**3
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if (nproc_target == 0) then
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call check_mem(mem,irp_here)
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nproc_target = 1
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exit
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endif
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if (mem+rss < qp_max_mem) then
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exit
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endif
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nproc_target = nproc_target - 1
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enddo
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call run_pt2_slave(0,i,pt2_e0_denominator)
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