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https://github.com/LCPQ/quantum_package
synced 2024-06-26 07:02:14 +02:00
Corrected MRCC bug
Conflicts: plugins/MRCC_Utils/mrcc_utils.irp.f
This commit is contained in:
commit
c05bbc8758
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@ -24,7 +24,7 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
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double precision, intent(inout) :: delta_ii_(Nstates,Ndet_ref)
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k,l
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integer :: i,j,k,l,m
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integer :: degree_alpha(psi_det_size)
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integer :: idx_alpha(0:psi_det_size)
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logical :: good, fullMatch
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@ -48,9 +48,14 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
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integer :: N_miniList, ni, leng
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double precision, allocatable :: hij_cache(:)
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integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:)
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integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
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integer :: mobiles(2), smallerlist
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leng = max(N_det_generators, N_det_non_ref)
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allocate(miniList(Nint, 2, leng), idx_miniList(leng), hij_cache(N_det_non_ref))
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allocate(miniList(Nint, 2, leng), idx_minilist(leng), hij_cache(N_det_non_ref))
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!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
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@ -59,8 +64,21 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
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return
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end if
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allocate(ptr_microlist(0:mo_tot_num*2+1), &
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N_microlist(0:mo_tot_num*2) )
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allocate( microlist(Nint,2,N_minilist*4), &
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idx_microlist(N_minilist*4))
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call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
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if(key_mask(1,1) /= 0) then
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call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
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call find_triples_and_quadruples_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
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else
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call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
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end if
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deallocate(microlist, idx_microlist)
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allocate (dIa_hla(Nstates,Ndet_non_ref))
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@ -69,17 +87,101 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
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! |alpha>
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if(N_tq > 0) then
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call create_minilist(key_mask, psi_non_ref, miniList, idx_miniList, N_det_non_ref, N_minilist, Nint)
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call create_minilist(key_mask, psi_non_ref, miniList, idx_minilist, N_det_non_ref, N_minilist, Nint)
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if(N_minilist == 0) return
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if(key_mask(1,1) /= 0) then !!!!!!!!!!! PAS GENERAL !!!!!!!!!
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allocate(microlist_zero(Nint,2,N_minilist), idx_microlist_zero(N_minilist))
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allocate( microlist(Nint,2,N_minilist*4), &
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idx_microlist(N_minilist*4))
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call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
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do i=0,mo_tot_num*2
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do k=ptr_microlist(i),ptr_microlist(i+1)-1
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idx_microlist(k) = idx_minilist(idx_microlist(k))
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end do
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end do
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do l=1,N_microlist(0)
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do k=1,Nint
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microlist_zero(k,1,l) = microlist(k,1,l)
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microlist_zero(k,2,l) = microlist(k,2,l)
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enddo
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idx_microlist_zero(l) = idx_microlist(l)
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enddo
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end if
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end if
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do i_alpha=1,N_tq
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! call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha)
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call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
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if(key_mask(1,1) /= 0) then
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call getMobiles(tq(1,1,i_alpha), key_mask, mobiles, Nint)
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if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
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smallerlist = mobiles(1)
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else
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smallerlist = mobiles(2)
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end if
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do j=1,idx_alpha(0)
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idx_alpha(j) = idx_miniList(idx_alpha(j))
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end do
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do l=0,N_microlist(smallerlist)-1
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microlist_zero(:,:,ptr_microlist(1) + l) = microlist(:,:,ptr_microlist(smallerlist) + l)
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idx_microlist_zero(ptr_microlist(1) + l) = idx_microlist(ptr_microlist(smallerlist) + l)
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end do
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call get_excitation_degree_vector(microlist_zero,tq(1,1,i_alpha),degree_alpha,Nint,N_microlist(smallerlist)+N_microlist(0),idx_alpha)
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do j=1,idx_alpha(0)
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idx_alpha(j) = idx_microlist_zero(idx_alpha(j))
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end do
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! i = 1
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! j = 2
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! do j = 2, idx_alpha_tmp(0)
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! if(idx_alpha_tmp(j) < idx_alpha_tmp(j-1)) exit
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! end do
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!
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! m = j
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!
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! idx_alpha(0) = idx_alpha_tmp(0)
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!
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! do l = 1, idx_alpha(0)
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! if(j > idx_alpha_tmp(0)) then
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! k = i
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! i += 1
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! else if(i >= m) then
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! k = j
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! j += 1
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! else if(idx_alpha_tmp(i) < idx_alpha_tmp(j)) then
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! k = i
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! i += 1
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! else
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! k = j
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! j += 1
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! end if
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! ! k=l
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! idx_alpha(l) = idx_alpha_tmp(k)
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! degree_alpha(l) = degree_alpha_tmp(k)
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! end do
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!
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else
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call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
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do j=1,idx_alpha(0)
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idx_alpha(j) = idx_miniList(idx_alpha(j))
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end do
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end if
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! call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
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! do j=1,idx_alpha(0)
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! idx_alpha(j) = idx_miniList(idx_alpha(j))
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! end do
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!print *, idx_alpha(:idx_alpha(0))
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do l_sd=1,idx_alpha(0)
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k_sd = idx_alpha(l_sd)
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@ -133,32 +235,17 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
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tmp_det(k,1) = psi_ref(k,1,i_I)
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tmp_det(k,2) = psi_ref(k,2,i_I)
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enddo
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! Hole (see list_to_bitstring)
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iint = ishft(h1-1,-bit_kind_shift) + 1
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ipos = h1-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s1) = ibclr(tmp_det(iint,s1),ipos)
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! Particle
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iint = ishft(p1-1,-bit_kind_shift) + 1
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ipos = p1-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos)
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if (degree_alpha(k_sd) == 2) then
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! Hole (see list_to_bitstring)
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iint = ishft(h2-1,-bit_kind_shift) + 1
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ipos = h2-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s2) = ibclr(tmp_det(iint,s2),ipos)
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! Particle
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iint = ishft(p2-1,-bit_kind_shift) + 1
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ipos = p2-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos)
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endif
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logical :: ok
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call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint)
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if(.not. ok) cycle
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! <I| \l/ |alpha>
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do i_state=1,Nstates
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dka(i_state) = 0.d0
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enddo
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do l_sd=k_sd+1,idx_alpha(0)
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call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
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if (degree == 0) then
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@ -172,11 +259,12 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
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if (.not.loop) then
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call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
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hIl = hij_mrcc(idx_alpha(l_sd),i_I)
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! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl)
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! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl)
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do i_state=1,Nstates
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dka(i_state) = hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
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enddo
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endif
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exit
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endif
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enddo
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@ -211,21 +299,13 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
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call omp_unset_lock( psi_ref_lock(i_I) )
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enddo
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enddo
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deallocate (dIa_hla,hij_cache)
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deallocate(miniList, idx_miniList)
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!deallocate (dIa_hla,hij_cache)
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!deallocate(miniList, idx_miniList)
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end
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BEGIN_PROVIDER [ integer(bit_kind), gen_det_sorted, (N_int,2,N_det_generators,2) ]
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&BEGIN_PROVIDER [ integer, gen_det_shortcut, (0:N_det_generators,2) ]
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&BEGIN_PROVIDER [ integer, gen_det_version, (N_int, N_det_generators,2) ]
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&BEGIN_PROVIDER [ integer, gen_det_idx, (N_det_generators,2) ]
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gen_det_sorted(:,:,:,1) = psi_det_generators(:,:,:N_det_generators)
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gen_det_sorted(:,:,:,2) = psi_det_generators(:,:,:N_det_generators)
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call sort_dets_ab_v(gen_det_sorted(:,:,:,1), gen_det_idx(:,1), gen_det_shortcut(0:,1), gen_det_version(:,:,1), N_det_generators, N_int)
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call sort_dets_ba_v(gen_det_sorted(:,:,:,2), gen_det_idx(:,2), gen_det_shortcut(0:,2), gen_det_version(:,:,2), N_det_generators, N_int)
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END_PROVIDER
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subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
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@ -258,6 +338,7 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
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N_tq = 0
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i_loop : do i=1,N_selected
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if(is_connected_to(det_buffer(1,1,i), miniList, Nint, N_miniList)) then
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cycle
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@ -287,8 +368,84 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
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end
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subroutine find_triples_and_quadruples_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k,m
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logical :: is_in_wavefunction
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integer :: degree(psi_det_size)
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integer :: idx(0:psi_det_size)
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logical :: good
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integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
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integer, intent(out) :: N_tq
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integer :: nt,ni
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logical, external :: is_connected_to
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integer(bit_kind),intent(in) :: microlist(Nint,2,*)
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integer,intent(in) :: ptr_microlist(0:*)
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integer,intent(in) :: N_microlist(0:*)
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integer(bit_kind),intent(in) :: key_mask(Nint, 2)
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integer :: mobiles(2), smallerlist
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N_tq = 0
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i_loop : do i=1,N_selected
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call getMobiles(det_buffer(1,1,i), key_mask, mobiles, Nint)
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if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
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smallerlist = mobiles(1)
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else
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smallerlist = mobiles(2)
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end if
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if(N_microlist(smallerlist) > 0) then
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if(is_connected_to(det_buffer(1,1,i), microlist(1,1,ptr_microlist(smallerlist)), Nint, N_microlist(smallerlist))) then
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cycle
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end if
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end if
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if(N_microlist(0) > 0) then
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if(is_connected_to(det_buffer(1,1,i), microlist, Nint, N_microlist(0))) then
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cycle
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end if
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end if
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! Select determinants that are triple or quadruple excitations
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! from the ref
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good = .True.
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call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
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!good=(idx(0) == 0) tant que degree > 2 pas retourné par get_excitation_degree_vector
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do k=1,idx(0)
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if (degree(k) < 3) then
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good = .False.
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exit
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endif
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enddo
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if (good) then
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if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det)) then
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N_tq += 1
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do k=1,N_int
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tq(k,1,N_tq) = det_buffer(k,1,i)
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tq(k,2,N_tq) = det_buffer(k,2,i)
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enddo
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endif
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endif
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enddo i_loop
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end
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@ -1,40 +1,34 @@
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BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
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implicit none
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BEGIN_DOC
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! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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END_DOC
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integer :: i,k
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implicit none
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BEGIN_DOC
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! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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END_DOC
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integer :: i,k
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double precision :: ihpsi_current(N_states)
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integer :: i_pert_count
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double precision :: hii, lambda_pert
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integer :: i_pert_count
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i_pert_count = 0
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lambda_mrcc = 0.d0
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do i=1,N_det_non_ref
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call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref, &
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size(psi_ref_coef,1), N_states,ihpsi_current)
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call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
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do k=1,N_states
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if (ihpsi_current(k) == 0.d0) then
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ihpsi_current(k) = 1.d-32
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endif
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lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
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if ( dabs(psi_non_ref_coef(i,k)*ihpsi_current(k)) < 1.d-8 ) then
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i_pert_count += 1
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lambda_mrcc(k,i) = 0.d0
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! lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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! if((ihpsi_current(k) * lambda_pert) < 0.5d0 * psi_non_ref_coef_restart(i,k) ) then
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! lambda_mrcc(k,i) = 0.d0
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! endif
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do i=1,N_det_non_ref
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call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
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size(psi_ref_coef,1), N_states,ihpsi_current)
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do k=1,N_states
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if (ihpsi_current(k) == 0.d0) then
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ihpsi_current(k) = 1.d-32
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endif
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double precision, parameter :: x = 2.d0
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if (lambda_mrcc(k,i) > x) then
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lambda_mrcc(k,i) = x
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else if (lambda_mrcc(k,i) < -x) then
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lambda_mrcc(k,i) = -x
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endif
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enddo
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lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
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if ( dabs(psi_non_ref_coef(i,k)*ihpsi_current(k)) < 1.d-6 ) then
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i_pert_count += 1
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lambda_mrcc(k,i) = 0.d0
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||||
endif
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double precision, parameter :: x = 2.d0
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if (lambda_mrcc(k,i) > x) then
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lambda_mrcc(k,i) = x
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else if (lambda_mrcc(k,i) < -x) then
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lambda_mrcc(k,i) = -x
|
||||
endif
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||||
enddo
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||||
enddo
|
||||
|
||||
print*,'N_det_non_ref = ',N_det_non_ref
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||||
|
|
@ -45,8 +39,6 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
|
|||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
!BEGIN_PROVIDER [ double precision, delta_ij_non_ref, (N_det_non_ref, N_det_non_ref,N_states) ]
|
||||
!implicit none
|
||||
!BEGIN_DOC
|
||||
|
|
|
|||
|
|
@ -1728,3 +1728,55 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
|||
deallocate (shortcut, sort_idx, sorted, version)
|
||||
end
|
||||
|
||||
|
||||
subroutine apply_excitation(det, exc, res, ok, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: Nint
|
||||
integer, intent(in) :: exc(0:2,2,2)
|
||||
integer(bit_kind),intent(in) :: det(Nint, 2)
|
||||
integer(bit_kind),intent(out) :: res(Nint, 2)
|
||||
logical, intent(out) :: ok
|
||||
integer :: h1,p1,h2,p2,s1,s2,degree
|
||||
integer :: ii, pos
|
||||
|
||||
|
||||
ok = .false.
|
||||
degree = exc(0,1,1) + exc(0,1,2)
|
||||
|
||||
if(.not. (degree > 0 .and. degree <= 2)) then
|
||||
print *, degree
|
||||
print *, "apply ex"
|
||||
STOP
|
||||
endif
|
||||
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
res = det
|
||||
|
||||
ii = (h1-1)/bit_kind_size + 1
|
||||
pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1) ! mod 64
|
||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
|
||||
res(ii, s1) = ibclr(res(ii, s1), pos)
|
||||
|
||||
ii = (p1-1)/bit_kind_size + 1
|
||||
pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||
res(ii, s1) = ibset(res(ii, s1), pos)
|
||||
|
||||
if(degree == 2) then
|
||||
ii = (h2-1)/bit_kind_size + 1
|
||||
pos = mod(h2-1, 64)!iand(h2-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
|
||||
res(ii, s2) = ibclr(res(ii, s2), pos)
|
||||
|
||||
ii = (p2-1)/bit_kind_size + 1
|
||||
pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||
res(ii, s2) = ibset(res(ii, s2), pos)
|
||||
endif
|
||||
|
||||
ok = .true.
|
||||
end subroutine
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user