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https://github.com/LCPQ/quantum_package
synced 2024-11-12 17:13:54 +01:00
Add the possibility to abort cleanly a running Davidson or integrals
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@ -196,7 +196,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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integer :: i,j,k,l
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double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2
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double precision :: integral
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double precision :: integral, wall_0
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double precision :: thresh
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thresh = ao_integrals_threshold
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@ -206,7 +206,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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real(integral_kind),allocatable :: buffer_value(:)
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integer(omp_lock_kind) :: lock
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integer :: n_integrals, n_centers
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integer :: n_integrals, n_centers, thread_num
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integer :: jl_pairs(2,ao_num*(ao_num+1)/2), kk, m, j1, i1, lmax
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PROVIDE gauleg_t2 ao_integrals_map all_utils
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@ -235,22 +235,28 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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call omp_init_lock(lock)
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lmax = ao_num*(ao_num+1)/2
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write(output_BiInts,*) 'providing the AO integrals'
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call wall_time(wall_0)
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call wall_time(wall_1)
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call cpu_time(cpu_1)
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!$OMP PARALLEL PRIVATE(i,j,k,l,kk, &
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!$OMP integral,buffer_i,buffer_value,n_integrals, &
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!$OMP cpu_2,wall_2,i1,j1) &
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!$OMP cpu_2,wall_2,i1,j1,thread_num) &
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!$OMP DEFAULT(NONE) &
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!$OMP SHARED (ao_num, jl_pairs, ao_integrals_map,thresh, &
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!$OMP cpu_1,wall_1,lock, lmax,n_centers,ao_nucl, &
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!$OMP ao_overlap_abs,ao_overlap,output_BiInts)
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!$OMP ao_overlap_abs,ao_overlap,output_BiInts,abort_here, &
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!$OMP wall_0)
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allocate(buffer_i(size_buffer))
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allocate(buffer_value(size_buffer))
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n_integrals = 0
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!$ thread_num = omp_get_thread_num()
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!$OMP DO SCHEDULE(dynamic)
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do kk=1,lmax
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if (abort_here) then
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cycle
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endif
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j = jl_pairs(1,kk)
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l = jl_pairs(2,kk)
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j1 = j+ishft(l*l-l,-1)
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@ -293,7 +299,14 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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enddo
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enddo
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call wall_time(wall_2)
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write(output_BiInts,*) 100.*float(kk)/float(lmax), '% in ', wall_2-wall_1, 's'
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if (thread_num == 0) then
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if (wall_2 - wall_0 > 1.d0) then
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wall_0 = wall_2
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write(output_BiInts,*) 100.*float(kk)/float(lmax), '% in ', &
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wall_2-wall_1, 's', map_mb(ao_integrals_map) ,'MB'
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endif
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endif
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enddo
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!$OMP END DO NOWAIT
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call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
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@ -301,6 +314,9 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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deallocate(buffer_value)
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!$OMP END PARALLEL
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call omp_destroy_lock(lock)
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if (abort_here) then
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stop 'Aborting in AO integrals calculation'
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endif
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write(output_BiInts,*) 'Sorting the map'
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call map_sort(ao_integrals_map)
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call cpu_time(cpu_2)
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@ -49,7 +49,7 @@ subroutine add_integrals_to_map(mask_ijkl)
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integer :: i,j,k,l
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integer :: i0,j0,k0,l0
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double precision :: c, cpu_1, cpu_2, wall_1, wall_2
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double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0
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integer, allocatable :: list_ijkl(:,:)
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integer :: n_i, n_j, n_k, n_l
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@ -66,7 +66,7 @@ subroutine add_integrals_to_map(mask_ijkl)
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real(integral_kind),allocatable :: buffer_value(:)
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real :: map_mb
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integer :: i1,j1,k1,l1, ii1, kmax, l1_global
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integer :: i1,j1,k1,l1, ii1, kmax, thread_num
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integer :: i2,i3,i4
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double precision,parameter :: thr_coef = 0.d0
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@ -81,7 +81,6 @@ subroutine add_integrals_to_map(mask_ijkl)
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call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int )
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call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int )
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l1_global = 0
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size_buffer = min(ao_num*ao_num*ao_num,16000000)
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write(output_BiInts,*) 'Providing the molecular integrals '
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write(output_BiInts,*) 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +&
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@ -93,13 +92,14 @@ subroutine add_integrals_to_map(mask_ijkl)
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!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
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!$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,&
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!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0) &
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!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
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!$OMP wall_0,thread_num) &
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!$OMP DEFAULT(NONE) &
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!$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l,mo_tot_num_align,&
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!$OMP mo_coef_transp,output_BiInts, &
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!$OMP mo_coef_transp_is_built, list_ijkl, &
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!$OMP mo_coef_is_built, wall_1, &
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!$OMP mo_coef,mo_integrals_threshold,l1_global,ao_integrals_map,mo_integrals_map)
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!$OMP mo_coef_is_built, wall_1, abort_here, &
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!$OMP mo_coef,mo_integrals_threshold,ao_integrals_map,mo_integrals_map)
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n_integrals = 0
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allocate(bielec_tmp_3(mo_tot_num_align, n_j, n_k), &
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bielec_tmp_1(mo_tot_num_align), &
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@ -109,8 +109,12 @@ subroutine add_integrals_to_map(mask_ijkl)
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buffer_i(size_buffer), &
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buffer_value(size_buffer) )
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!$ thread_num = omp_get_thread_num()
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!$OMP DO SCHEDULE(guided)
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do l1 = 1,ao_num
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if (abort_here) then
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cycle
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endif
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!DEC$ VECTOR ALIGNED
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bielec_tmp_3 = 0.d0
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do k1 = 1,ao_num
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@ -253,11 +257,14 @@ subroutine add_integrals_to_map(mask_ijkl)
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enddo
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enddo
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!$OMP ATOMIC
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l1_global +=1
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call wall_time(wall_2)
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write(output_BiInts,*) 100.*float(l1_global)/float(ao_num), '% in ',&
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wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB'
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if (thread_num == 0) then
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if (wall_2 - wall_0 > 1.d0) then
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wall_0 = wall_2
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write(output_BiInts,*) 100.*float(l1)/float(ao_num), '% in ', &
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wall_2-wall_1, 's', map_mb(ao_integrals_map) ,'MB'
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endif
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endif
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enddo
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!$OMP END DO NOWAIT
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deallocate (bielec_tmp_1,bielec_tmp_2,bielec_tmp_3)
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@ -266,6 +273,9 @@ subroutine add_integrals_to_map(mask_ijkl)
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real(mo_integrals_threshold,integral_kind))
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deallocate(buffer_i, buffer_value)
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!$OMP END PARALLEL
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if (abort_here) then
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stop 'Aborting in MO integrals calculation'
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endif
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call map_unique(mo_integrals_map)
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call wall_time(wall_2)
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@ -327,7 +337,7 @@ end
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!$OMP PRIVATE (i,j,p,q,r,s,integral,c,n,pp,int_value,int_idx, &
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!$OMP iqrs, iqsr,iqri,iqis) &
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!$OMP SHARED(mo_tot_num,mo_coef_transp,mo_tot_num_align,ao_num,&
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!$OMP ao_integrals_threshold,do_direct_integrals) &
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!$OMP ao_integrals_threshold,do_direct_integrals,abort_here) &
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!$OMP REDUCTION(+:mo_bielec_integral_jj,mo_bielec_integral_jj_exchange)
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allocate( int_value(ao_num), int_idx(ao_num), &
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@ -336,6 +346,9 @@ end
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!$OMP DO SCHEDULE (guided)
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do s=1,ao_num
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if (abort_here) then
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cycle
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endif
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do q=1,ao_num
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do j=1,ao_num
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@ -421,6 +434,9 @@ end
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!$OMP END DO NOWAIT
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deallocate(iqrs,iqsr,int_value,int_idx)
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!$OMP END PARALLEL
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if (abort_here) then
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stop 'Aborting in MO integrals calculation'
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endif
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mo_bielec_integral_jj_anti = mo_bielec_integral_jj - mo_bielec_integral_jj_exchange
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@ -89,8 +89,14 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parame
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accu = 0.d0
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do ispin=1,2
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other_spin = iand(ispin,1)+1
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if (abort_here) then
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exit
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endif
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$omp_do
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do ii=1,ia_ja_pairs(1,0,ispin)
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if (abort_here) then
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cycle
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endif
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i_a = ia_ja_pairs(1,ii,ispin)
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ASSERT (i_a > 0)
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ASSERT (i_a <= mo_tot_num)
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@ -152,6 +158,9 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parame
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endif
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! endif
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enddo
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if (abort_here) then
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exit
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endif
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enddo
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endif
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! does all the mono excitations of the same spin
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@ -186,7 +195,9 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parame
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$keys_work
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key_idx = 0
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endif
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! endif
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if (abort_here) then
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exit
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endif
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enddo
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enddo! kk
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enddo ! ii
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@ -196,7 +207,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parame
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deallocate (keys_out,ia_ja_pairs)
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$omp_end_parallel
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$finalization
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abort_here = abort_all
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end
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subroutine $subroutine_monoexc(key_in, hole_1,particl_1 $parameters )
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@ -315,25 +326,29 @@ subroutine $subroutine($params_main)
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END_DOC
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$decls_main
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PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_reference psi_generators
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integer :: imask
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do imask=1,N_det_generators
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call $subroutine_monoexc(psi_generators(1,1,imask), &
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call $subroutine_monoexc(psi_generators(1,1,imask), &
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generators_bitmask(1,1,s_hole ,i_bitmask_gen), &
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generators_bitmask(1,1,s_part ,i_bitmask_gen) &
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$params_post)
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call $subroutine_diexc(psi_generators(1,1,imask), &
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call $subroutine_diexc(psi_generators(1,1,imask), &
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generators_bitmask(1,1,d_hole1,i_bitmask_gen), &
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generators_bitmask(1,1,d_part1,i_bitmask_gen), &
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generators_bitmask(1,1,d_hole2,i_bitmask_gen), &
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generators_bitmask(1,1,d_part2,i_bitmask_gen) &
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$params_post)
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if (abort_here) then
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exit
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endif
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enddo
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$copy_buffer
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$generate_psi_guess
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abort_here = abort_all
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end
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@ -1,4 +1,4 @@
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BEGIN_PROVIDER [ integer, davidson_iter_max]
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BEGIN_PROVIDER [ integer, davidson_iter_max ]
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implicit none
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BEGIN_DOC
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! Max number of Davidson iterations
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@ -6,7 +6,7 @@ BEGIN_PROVIDER [ integer, davidson_iter_max]
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davidson_iter_max = 100
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END_PROVIDER
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BEGIN_PROVIDER [ integer, davidson_sze_max]
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BEGIN_PROVIDER [ integer, davidson_sze_max ]
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implicit none
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BEGIN_DOC
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! Max number of Davidson sizes
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@ -322,6 +322,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
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!END DEBUG
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enddo
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if (.not.converged) then
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iter = davidson_sze_max-1
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endif
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@ -340,7 +341,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
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enddo
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enddo
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enddo
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enddo
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write_buffer = '===== '
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@ -360,6 +361,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
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y, &
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lambda &
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)
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abort_here = abort_all
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end
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BEGIN_PROVIDER [ character(64), davidson_criterion ]
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@ -397,4 +399,5 @@ subroutine davidson_converged(energy,residual,N_st,converged)
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else if (davidson_criterion == 'both') then
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converged = dabs(maxval(residual(1:N_st))) + dabs(maxval(E(1:N_st)) ) < davidson_threshold
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endif
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converged = converged.or.abort_here
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end
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@ -19,6 +19,9 @@ program cisd
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print *, 'PT2 = ', pt2
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print *, 'E = ', E_old
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print *, 'E+PT2 = ', E_old+pt2
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if (abort_all) then
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exit
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endif
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enddo
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deallocate(pt2,norm_pert)
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end
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@ -124,53 +124,53 @@ Documentation
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\int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx
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.br
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`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L65>`_
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`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L70>`_
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Compute 1st dimension such that it is aligned for vectorization.
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`all_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L1>`_
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Dummy provider to provide all utils
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`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L47>`_
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`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L52>`_
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Binomial coefficients
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`binom_func <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L16>`_
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`binom_func <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L21>`_
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.. math ::
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.br
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\frac{i!}{j!(i-j)!}
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.br
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`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L48>`_
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`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L53>`_
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Binomial coefficients
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`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L124>`_
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`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L129>`_
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n!!
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`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L80>`_
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`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L85>`_
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n!
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`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L112>`_
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`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L117>`_
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1/n!
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`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L171>`_
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`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_
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1/i
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`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L270>`_
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`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L275>`_
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Normalizes vector u
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u is expected to be aligned in memory.
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|
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`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L197>`_
|
||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L202>`_
|
||||
Number of current OpenMP threads
|
||||
|
||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L239>`_
|
||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L244>`_
|
||||
Compute <u|u>
|
||||
|
||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L213>`_
|
||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L218>`_
|
||||
Compute <u|v>
|
||||
|
||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L182>`_
|
||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L187>`_
|
||||
The equivalent of cpu_time, but for the wall time.
|
||||
|
||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L157>`_
|
||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L162>`_
|
||||
Write the last git commit in file iunit.
|
||||
|
||||
|
||||
|
||||
49
src/Utils/abort.irp.f
Normal file
49
src/Utils/abort.irp.f
Normal file
@ -0,0 +1,49 @@
|
||||
BEGIN_PROVIDER [ logical, abort_all ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! If True, all the calculation is aborted
|
||||
END_DOC
|
||||
abort_all = .False.
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ logical, abort_here ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! If True, all the calculation is aborted
|
||||
END_DOC
|
||||
abort_here = abort_all
|
||||
END_PROVIDER
|
||||
|
||||
subroutine trap_signals
|
||||
use ifport
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
|
||||
END_DOC
|
||||
integer, external :: control_C
|
||||
integer :: err, flag
|
||||
flag = -1
|
||||
err = signal (sigint, control_C, flag)
|
||||
PROVIDE abort_all
|
||||
PROVIDE abort_here
|
||||
end subroutine trap_signals
|
||||
|
||||
integer function control_C(signum)
|
||||
implicit none
|
||||
integer, intent(in) :: signum
|
||||
BEGIN_DOC
|
||||
! What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
|
||||
END_DOC
|
||||
double precision, save :: last_time
|
||||
double precision :: this_time
|
||||
control_C = 0
|
||||
call wall_time(this_time)
|
||||
if (this_time - last_time < 1.d0) then
|
||||
print *, 'Caught Ctrl-C'
|
||||
abort_all = .True.
|
||||
endif
|
||||
last_time = this_time
|
||||
abort_here = .True.
|
||||
end subroutine control_C
|
||||
|
||||
@ -5,11 +5,16 @@ BEGIN_PROVIDER [ logical, all_utils ]
|
||||
END_DOC
|
||||
! Do not move this : it greps itself
|
||||
BEGIN_SHELL [ /bin/bash ]
|
||||
for i in $(grep "BEGIN_PROVIDER" $QPACKAGE_ROOT/src/Utils/*.irp.f | cut -d ',' -f 2 | cut -d ']' -f 1 | tail --lines=+3 )
|
||||
for i in $(grep "BEGIN_PROVIDER" $QPACKAGE_ROOT/src/Utils/*.irp.f \
|
||||
| grep ',' | cut -d ',' -f 2 | cut -d ']' -f 1 | tail --lines=+3 )
|
||||
do
|
||||
echo PROVIDE $i
|
||||
if [[ ! -z $i ]]
|
||||
then
|
||||
echo PROVIDE $i
|
||||
fi
|
||||
done
|
||||
END_SHELL
|
||||
call trap_signals
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user