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beta-beta now distributed in davidson
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@ -75,6 +75,41 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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enddo
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enddo
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do sh=blockb,min(blocke, shortcut_(0,2))
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do sh2=sh, shortcut_(0,2), shortcut_(0,1)
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do i=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
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org_i = sort_idx_(i,2)
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do j=shortcut_(sh2,2),i-1
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org_j = sort_idx_(j,2)
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ext = 0
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do ni=1,N_int
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ext = ext + popcnt(xor(sorted_(ni,i,2), sorted_(ni,j,2)))
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end do
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if(ext == 4) then
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
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call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
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if(.not. wrotten(org_i)) then
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wrotten(org_i) = .true.
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vt (:,org_i) = 0d0
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st (:,org_i) = 0d0
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end if
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if(.not. wrotten(org_j)) then
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wrotten(org_j) = .true.
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vt (:,org_j) = 0d0
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st (:,org_j) = 0d0
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end if
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do istate=1,N_states_diag
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vt (istate,org_i) = vt (istate,org_i) + hij*dav_ut(istate,org_j)
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vt (istate,org_j) = vt (istate,org_j) + hij*dav_ut(istate,org_i)
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st (istate,org_i) = st (istate,org_i) + s2*dav_ut(istate,org_j)
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st (istate,org_j) = st (istate,org_j) + s2*dav_ut(istate,org_i)
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enddo
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end if
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end do
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end do
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enddo
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enddo
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N = 0
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do i=1, dav_size
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if(wrotten(i)) then
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@ -196,7 +196,6 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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double precision, intent(in) :: H_jj(n), S2_jj(n)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision :: hij,s2
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double precision, allocatable :: vt(:,:), st(:,:)
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double precision, allocatable :: ut(:,:)
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0
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@ -210,7 +209,6 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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integer, external :: align_double
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integer :: workload, blockb, blocke
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!!!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
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integer(ZMQ_PTR) :: handler
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@ -235,8 +233,8 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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ut(istate,i) = u_0(i,istate)
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enddo
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enddo
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call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
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call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
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call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
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call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
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dav_size = n
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touch dav_size
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@ -260,50 +258,6 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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if(blockb > 0) call davidson_add_task(handler, 1, blockb)
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call davidson_run(handler, v_0, s_0)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
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!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
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allocate(vt(N_st_8,n),st(N_st_8,n))
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Vt = 0.d0
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St = 0.d0
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0,2)
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do i=shortcut(sh,2),shortcut(sh+1,2)-1
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org_i = sort_idx(i,2)
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do j=shortcut(sh,2),i-1
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org_j = sort_idx(j,2)
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ext = 0
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do ni=1,Nint
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ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
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end do
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if(ext == 4) then
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call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
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call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
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do istate=1,n_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
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vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
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st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
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st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
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enddo
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end if
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end do
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end do
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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do istate=1,N_st
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do i=n,1,-1
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v_0(i,istate) = v_0(i,istate) + vt(istate,i)
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s_0(i,istate) = s_0(i,istate) + st(istate,i)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(vt,st)
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!$OMP END PARALLEL
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do istate=1,N_st
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do i=1,n
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@ -311,7 +265,5 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
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enddo
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enddo
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deallocate (shortcut, sort_idx, sorted, version)
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end
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