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https://github.com/LCPQ/quantum_package
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Accelerated Davidson for multiple states
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@ -456,9 +456,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
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! Compute W_k = H |u_k>
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! ----------------------
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do k=1,N_st
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call H_u_0(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint)
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enddo
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call H_u_0_nstates(W(1,1,iter),U(1,1,iter),H_jj,sze,dets_in,Nint,N_st,sze_8)
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! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
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@ -1647,17 +1647,35 @@ subroutine u0_H_u_0(e_0,u_0,n,keys_tmp,Nint)
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double precision, intent(out) :: e_0
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double precision, intent(in) :: u_0(n)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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call u0_H_u_0_nstates(e_0,u_0,n,keys_tmp,Nint,1,n)
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end
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subroutine u0_H_u_0_nstates(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
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!
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! n : number of determinants
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!
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END_DOC
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integer, intent(in) :: n,Nint, N_st, sze_8
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double precision, intent(out) :: e_0(N_st)
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double precision, intent(in) :: u_0(sze_8,N_st)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision :: H_jj(n)
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double precision :: v_0(n)
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double precision, allocatable :: H_jj(:), v_0(:,:)
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double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
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integer :: i,j
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allocate (H_jj(n), v_0(sze_8,N_st))
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do i = 1, n
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H_jj(i) = diag_H_mat_elem(keys_tmp(1,1,i),Nint)
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enddo
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call H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
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e_0 = u_dot_v(v_0,u_0,n)/u_dot_u(u_0,n)
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call H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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do i=1,N_st
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e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
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enddo
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end
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@ -1676,9 +1694,26 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
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double precision, intent(in) :: u_0(n)
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double precision, intent(in) :: H_jj(n)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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integer, allocatable :: idx(:)
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call H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,1,n)
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end
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subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes v_0 = H|u_0>
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!
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! n : number of determinants
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!
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! H_jj : array of <j|H|j>
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END_DOC
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integer, intent(in) :: N_st,n,Nint, sze_8
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double precision, intent(out) :: v_0(sze_8,N_st)
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double precision, intent(in) :: u_0(sze_8,N_st)
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double precision, intent(in) :: H_jj(n)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision :: hij
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double precision, allocatable :: vt(:)
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double precision, allocatable :: vt(:,:)
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0
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@ -1686,7 +1721,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
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integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
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integer(bit_kind) :: sorted_i(Nint)
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integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi
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integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
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ASSERT (Nint > 0)
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@ -1701,9 +1736,9 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,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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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i)&
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!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version)
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allocate(vt(n))
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!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
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!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,sze_8)
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allocate(vt(sze_8,N_st))
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Vt = 0.d0
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!$OMP DO SCHEDULE(dynamic)
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@ -1736,8 +1771,10 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
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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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vt (org_i) = vt (org_i) + hij*u_0(org_j)
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vt (org_j) = vt (org_j) + hij*u_0(org_i)
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do istate=1,N_st
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vt (org_i,istate) = vt (org_i,istate) + hij*u_0(org_j,istate)
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vt (org_j,istate) = vt (org_j,istate) + hij*u_0(org_i,istate)
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enddo
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endif
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enddo
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enddo
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@ -1757,8 +1794,10 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
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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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vt (org_i) = vt (org_i) + hij*u_0(org_j)
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vt (org_j) = vt (org_j) + hij*u_0(org_i)
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do istate=1,N_st
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vt (org_i,istate) = vt (org_i,istate) + hij*u_0(org_j,istate)
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vt (org_j,istate) = vt (org_j,istate) + hij*u_0(org_i,istate)
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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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@ -1766,16 +1805,20 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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do i=n,1,-1
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v_0(i) = v_0(i) + vt(i)
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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(i,istate)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(vt)
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!$OMP END PARALLEL
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do i=1,n
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v_0(i) += H_jj(i) * u_0(i)
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do istate=1,N_st
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do i=1,n
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v_0(i,istate) += H_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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