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https://github.com/LCPQ/quantum_package
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Accelerated selection
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parent
79ad24bee4
commit
c91e1749f2
@ -20,6 +20,8 @@ init_thread
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printout_now
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printout_always
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deinit_thread
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skip
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init_main
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""".split()
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class H_apply(object):
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@ -201,6 +203,11 @@ class H_apply(object):
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self.set_perturbation(pert)
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self.selection_pt2 = pert
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if pert is not None:
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self.data["parameters"] += ",select_max_out"
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self.data["declarations"] += """
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double precision, intent(inout) :: select_max_out"""
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self.data["params_post"] += ", select_max(i_generator)"
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self.data["size_max"] = str(1024*128)
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self.data["copy_buffer"] = """
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call copy_h_apply_buffer_to_wf
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@ -212,7 +219,24 @@ class H_apply(object):
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coef_pert_buffer = 0.d0
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""" + self.data["keys_work"]
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self.data["keys_work"] += """
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call fill_H_apply_buffer_selection(key_idx,keys_out,e_2_pert_buffer,coef_pert_buffer,N_st,N_int,iproc)
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call fill_H_apply_buffer_selection(key_idx,keys_out,e_2_pert_buffer, &
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coef_pert_buffer,N_st,N_int,iproc,select_max_out)
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"""
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self.data["omp_parallel"] += """&
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!$OMP REDUCTION (max:select_max_out)"""
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self.data["skip"] = """
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if ((i_generator < size(select_max)).and. &
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(select_max(i_generator) < selection_criterion_min*selection_criterion_factor)) then
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!$ call omp_set_lock(lck)
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do k=1,N_st
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norm_psi(k) = norm_psi(k) + psi_coef(i_generator,k)*psi_coef(i_generator,k)
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delta_pt2(k) = 0.d0
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pt2_old(k) = 0.d0
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enddo
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!$ call omp_unset_lock(lck)
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cycle
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endif
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select_max(i_generator) = 0.d0
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"""
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@ -237,4 +237,3 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
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end
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@ -369,6 +369,7 @@ subroutine $subroutine($params_main)
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if (abort_here) then
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cycle
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endif
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$skip
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call $subroutine_diexc(psi_generators(1,1,i_generator), &
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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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@ -388,7 +389,7 @@ subroutine $subroutine($params_main)
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endif
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!$ call omp_unset_lock(lck)
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enddo
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!$OMP END DO NOWAIT
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!$OMP END DO
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!$OMP END PARALLEL
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!$ call omp_destroy_lock(lck)
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@ -396,6 +397,7 @@ subroutine $subroutine($params_main)
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if (abort_here) then
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exit
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endif
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$skip
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call $subroutine_diexc(psi_generators(1,1,i_generator), &
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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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@ -32,10 +32,6 @@ logical function is_in_wavefunction(key,Nint,Ndet)
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i = ibegin + istep
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end do
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! if (det_search /= det_ref) then
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! return
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! endif
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do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
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i = i-1
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if (i == 0) then
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@ -43,6 +39,10 @@ logical function is_in_wavefunction(key,Nint,Ndet)
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endif
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enddo
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i += 1
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if (i > N_det) then
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return
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endif
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do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
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if ( (key(1,1) /= psi_det_sorted_bit(1,1,i)).or. &
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(key(1,2) /= psi_det_sorted_bit(1,2,i)) ) then
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@ -11,7 +11,7 @@ program cisd
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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do while (maxval(abs(pt2(1:N_st))) > 1.d-2)
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do while (maxval(abs(pt2(1:N_st))) > 1.d-3)
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call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
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call diagonalize_CI
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print *, 'N_det = ', N_det
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@ -52,4 +52,11 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, select_max, (3000) ]
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implicit none
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BEGIN_DOC
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! Memo to skip useless selectors
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END_DOC
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select_max = huge(1.d0)
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END_PROVIDER
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@ -1,4 +1,5 @@
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subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer,N_st,Nint,iproc)
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subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, &
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N_st,Nint,iproc,select_max_out)
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -9,6 +10,7 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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double precision, intent(in) :: e_2_pert_buffer(N_st,n_selected)
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double precision, intent(in) :: coef_pert_buffer(N_st,n_selected)
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double precision, intent(inout):: select_max_out
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integer :: i,j,k,l
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integer :: new_size
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double precision :: s, smin, smax
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@ -35,6 +37,7 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
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do j=1,N_st
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s = -e_2_pert_buffer(j,i)
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is_selected = s > selection_criterion*selection_criterion_factor .or. is_selected
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select_max_out = max(select_max_out,s)
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enddo
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@ -72,7 +75,7 @@ end
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BEGIN_DOC
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! Threshold to select determinants. Set by selection routines.
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END_DOC
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selection_criterion = 10.d0
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selection_criterion = .1d0
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selection_criterion_factor = 0.01d0
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selection_criterion_min = selection_criterion
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@ -132,5 +135,3 @@ subroutine remove_small_contributions
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end
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