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https://github.com/LCPQ/quantum_package
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Accelerated selection using dichotomy
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cff9652d79
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@ -141,7 +141,7 @@ class H_apply(object):
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"""
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self.data["size_max"] = "256"
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self.data["initialization"] = """
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PROVIDE CI_electronic_energy psi_selectors_coef psi_selectors E_corr_per_selectors
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PROVIDE CI_electronic_energy psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
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"""
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self.data["keys_work"] = """
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call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
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@ -206,7 +206,6 @@ class H_apply(object):
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call copy_h_apply_buffer_to_wf
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selection_criterion_min = selection_criterion_min*0.1d0
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selection_criterion = selection_criterion_min
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!call remove_small_contributions
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"""
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self.data["keys_work"] = """
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e_2_pert_buffer = 0.d0
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@ -341,7 +341,7 @@ subroutine $subroutine($params_main)
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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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PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_selectors psi_generators
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integer :: i_generator, k
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double precision :: wall_0, wall_1, wall_2
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@ -1,10 +1,77 @@
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integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)
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logical function is_in_wavefunction(key,keys,Nint,N_past_in,Ndet)
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implicit none
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integer, intent(in) :: Nint, N_past_in, Ndet
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integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
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integer(bit_kind), intent(in) :: key(Nint,2)
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integer :: i, ibegin, iend, istep, l
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integer*8 :: det_ref, det_search
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integer*8, external :: det_search_key
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is_in_wavefunction = .False.
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ibegin = 1
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iend = N_det
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ASSERT (N_past > 0)
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ASSERT (N_det >= N_past)
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det_ref = det_search_key(key,Nint)
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istep = ishft(iend-ibegin+1,-1)
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i=ibegin+istep
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do while (istep > 1)
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i = ibegin + istep
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det_search = det_search_key(psi_det_sorted_bit(1,1,i),Nint)
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! print *, istep, det_ref, det_search
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if ( det_search > det_ref ) then
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iend = i
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else if ( det_search == det_ref ) then
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exit
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else
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ibegin = i
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endif
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istep = ishft(iend-ibegin+1,-1)
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i = ibegin + istep
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end do
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! pause
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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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exit
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endif
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enddo
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i += 1
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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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continue
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else
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is_in_wavefunction = .True.
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!DEC$ LOOP COUNT MIN(3)
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do l=2,Nint
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if ( (key(l,1) /= psi_det_sorted_bit(l,1,i)).or. &
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(key(l,2) /= psi_det_sorted_bit(l,2,i)) ) then
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is_in_wavefunction = .False.
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exit
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endif
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enddo
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if (is_in_wavefunction) then
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return
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endif
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endif
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i += 1
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enddo
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end
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integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint, N_past_in, Ndet
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integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
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integer(bit_kind), intent(in) :: key(Nint,2)
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double precision, intent(in) :: thresh
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integer :: N_past
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integer :: i, l
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@ -44,16 +111,22 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)
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return
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endif
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do i=N_past,Ndet
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if ( (key(1,1) /= keys(1,1,i)).or. &
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(key(1,2) /= keys(1,2,i)) ) then
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cycle
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logical, external :: is_in_wavefunction
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if (is_in_wavefunction(key,keys,Nint,N_past_in,Ndet)) then
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connected_to_ref = -1
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endif
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connected_to_ref = -i
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return
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enddo
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return
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! do i=N_past,Ndet
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! if ( (key(1,1) /= keys(1,1,i)).or. &
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! (key(1,2) /= keys(1,2,i)) ) then
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! cycle
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! endif
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! connected_to_ref = -i
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! return
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! enddo
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! return
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else if (Nint==2) then
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do i=N_past-1,1,-1
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@ -80,7 +153,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)
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endif
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!DIR$ LOOP COUNT (1000)
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do i=N_past+1,Ndet
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do i=N_past,Ndet
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if ( (key(1,1) /= keys(1,1,i)).or. &
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(key(1,2) /= keys(1,2,i)).or. &
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(key(2,1) /= keys(2,1,i)).or. &
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@ -119,7 +192,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)
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return
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endif
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do i=N_past+1,Ndet
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do i=N_past,Ndet
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if ( (key(1,1) /= keys(1,1,i)).or. &
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(key(1,2) /= keys(1,2,i)).or. &
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(key(2,1) /= keys(2,1,i)).or. &
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@ -161,7 +234,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)
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return
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endif
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do i=N_past+1,Ndet
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do i=N_past,Ndet
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if ( (key(1,1) /= keys(1,1,i)).or. &
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(key(1,2) /= keys(1,2,i)) ) then
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cycle
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@ -7,4 +7,6 @@ determinants
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psi_det integer*8 (determinants_N_int*determinants_bit_kind/8,2,determinants_n_det)
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H_apply_threshold double precision
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n_det_max_jacobi integer
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threshold_generators double precision
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threshold_selectors double precision
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@ -90,15 +90,6 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_det_reference ]
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implicit none
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BEGIN_DOC
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! Number of determinants in the reference wave function
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END_DOC
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N_det_reference = N_det
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ASSERT (N_det_reference > 0)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (N_det) ]
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implicit none
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BEGIN_DOC
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@ -123,7 +114,7 @@ END_PROVIDER
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&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted, (N_det) ]
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implicit none
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BEGIN_DOC
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! Wave function sorted by determinants (state-averaged)
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! Wave function sorted by determinants contribution to the norm (state-averaged)
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END_DOC
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integer :: i,j,k
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integer, allocatable :: iorder(:)
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@ -149,3 +140,54 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,N_det) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (N_det,N_states) ]
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implicit none
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BEGIN_DOC
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! Determinants on which we apply <i|H|psi> for perturbation.
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!o They are sorted by determinants interpreted as integers. Useful
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! to accelerate the search of a determinant
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END_DOC
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integer :: i,j,k
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integer, allocatable :: iorder(:)
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integer*8, allocatable :: bit_tmp(:)
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integer*8, external :: det_search_key
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allocate ( iorder(N_det), bit_tmp(N_det) )
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do i=1,N_det
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iorder(i) = i
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!$DIR FORCEINLINE
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bit_tmp(i) = det_search_key(psi_det(1,1,i),N_int)
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enddo
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call i8sort(bit_tmp,iorder,N_det)
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!DIR$ IVDEP
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do i=1,N_det
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do j=1,N_int
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psi_det_sorted_bit(j,1,i) = psi_det(j,1,iorder(i))
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psi_det_sorted_bit(j,2,i) = psi_det(j,2,iorder(i))
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enddo
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do k=1,N_states
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psi_coef_sorted_bit(i,k) = psi_coef(iorder(i),k)
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enddo
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enddo
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deallocate(iorder)
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END_PROVIDER
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integer*8 function det_search_key(det,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Return an integer*8 corresponding to a determinant index for searching
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: det(Nint,2)
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integer :: i
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det_search_key = iand(det(1,1),det(1,2))
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do i=2,Nint
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det_search_key = ieor(det_search_key,iand(det(i,1),det(i,2)))
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enddo
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end
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@ -24,5 +24,14 @@ program cisd
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exit
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endif
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enddo
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print *, 'Final step'
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call remove_small_contributions
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call diagonalize_CI
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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deallocate(pt2,norm_pert)
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end
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@ -1,14 +1,25 @@
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use bitmasks
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BEGIN_PROVIDER [ double precision, generators_threshold ]
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BEGIN_PROVIDER [ double precision, threshold_generators ]
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implicit none
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BEGIN_DOC
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! Percentage of the norm of the state-averaged wave function to
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! consider for the generators
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END_DOC
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generators_threshold = 0.97d0
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logical :: exists
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PROVIDE ezfio_filename
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call ezfio_has_determinants_threshold_generators(exists)
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if (exists) then
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call ezfio_get_determinants_threshold_generators(threshold_generators)
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else
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threshold_generators = 0.99d0
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call ezfio_set_determinants_threshold_generators(threshold_generators)
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endif
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ASSERT (N_det > 0)
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call write_double(output_Dets,threshold_generators,'Threshold on generators')
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_det_generators ]
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implicit none
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BEGIN_DOC
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@ -22,7 +33,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
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N_det_generators = N_det
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do i=1,N_det
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norm = norm + psi_average_norm_contrib_sorted(i)
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if (norm > generators_threshold) then
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if (norm > threshold_generators) then
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N_det_generators = i-1
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exit
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endif
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@ -1 +1,2 @@
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AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix CISD Perturbation SingleRefMethod CISD_selected Selectors_full MP2 Generators_full Full_CI CISD_SC2_selected CISD_SC2_selected
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AOs BiInts Bitmask CISD CISD_SC2_selected CISD_selected DensityMatrix Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Perturbation SC2 Selectors_full SingleRefMethod Utils
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@ -15,7 +15,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st)
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double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st)
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integer :: i,k, c_ref
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integer :: connected_to_ref
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integer, external :: connected_to_ref
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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@ -24,7 +24,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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ASSERT (N_st > 0)
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do i = 1,buffer_size
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c_ref = connected_to_ref(buffer(1,1,i),psi_generators,Nint,i_generator,N_det,h_apply_threshold)
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c_ref = connected_to_ref(buffer(1,1,i),psi_generators,Nint,i_generator,N_det)
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if (c_ref /= 0) then
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cycle
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@ -1,31 +1,68 @@
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use bitmasks
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BEGIN_PROVIDER [ double precision, threshold_selectors ]
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implicit none
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BEGIN_DOC
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! Percentage of the norm of the state-averaged wave function to
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! consider for the selectors
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END_DOC
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logical :: exists
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PROVIDE ezfio_filename
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call ezfio_has_determinants_threshold_selectors(exists)
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if (exists) then
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call ezfio_get_determinants_threshold_selectors(threshold_selectors)
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else
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threshold_selectors = 0.99d0
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call ezfio_set_determinants_threshold_selectors(threshold_selectors)
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endif
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ASSERT (N_det > 0)
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call write_double(output_Dets,threshold_selectors,'Threshold on selectors')
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END_PROVIDER
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BEGIN_PROVIDER [ integer, psi_selectors_size ]
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implicit none
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psi_selectors_size = psi_det_size
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_det_selectors]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the number of selectors is 1 : the
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! Hartree-Fock determinant
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END_DOC
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integer :: i
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double precision :: norm
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call write_time(output_dets)
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norm = 0.d0
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N_det_selectors = N_det
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do i=1,N_det
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norm = norm + psi_average_norm_contrib_sorted(i)
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if (norm > threshold_selectors) then
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N_det_selectors = i-1
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exit
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endif
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enddo
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N_det_selectors = max(N_det_selectors,1)
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call write_int(output_dets,N_det_selectors,'Number of selectors')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ]
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&BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ]
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implicit none
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BEGIN_DOC
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! On what we apply <i|H|psi> for perturbation. If selection, it may be 0.9 of the norm.
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! Determinants on which we apply <i|H|psi> for perturbation.
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END_DOC
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integer :: i,k
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do i=1,N_det_selectors
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do k=1,N_int
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psi_selectors(k,1,i) = psi_det(k,1,i)
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psi_selectors(k,2,i) = psi_det(k,2,i)
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psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
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psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
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enddo
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enddo
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do k=1,N_states
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do i=1,N_det_selectors
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psi_selectors_coef(i,k) = psi_coef(i,k)
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psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
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enddo
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enddo
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END_PROVIDER
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