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https://github.com/LCPQ/quantum_package
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Cleaned Davidson
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@ -640,8 +640,10 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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include 'constants.include.F'
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, h, lambda
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if (N_st_diag > sze) then
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stop 'error in Davidson : N_st_diag > sze'
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if (N_st_diag*3 > sze) then
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print *, 'error in Davidson :'
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print *, 'Increase n_det_max_jacobi to ', N_st_diag*3
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stop -1
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endif
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PROVIDE nuclear_repulsion
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@ -763,10 +765,11 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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1.d0, U, size(U,1), S, size(S,1), &
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0.d0, s_, size(s_,1))
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! Diagonalize S^2
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! ---------------
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call lapack_diag(s2,y,s_,size(s_,1),shift2)
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! ! Diagonalize S^2
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! ! ---------------
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!
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! call lapack_diag(s2,y,s_,size(s_,1),shift2)
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!
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! ! Rotate H in the basis of eigenfunctions of s2
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! ! ---------------------------------------------
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!
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@ -823,7 +826,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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if (s2_eig) then
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logical :: state_ok(N_st_diag*davidson_sze_max)
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do k=1,shift2
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state_ok(k) = (dabs(s2(k)-expected_s2) < 0.3d0)
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state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
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enddo
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else
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state_ok(k) = .True.
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@ -844,6 +847,8 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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endif
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enddo
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if (state_following) then
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! Compute overlap with U_in
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! -------------------------
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@ -878,6 +883,8 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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endif
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enddo
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endif
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! Express eigenvectors of h in the determinant basis
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! --------------------------------------------------
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@ -940,22 +947,18 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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enddo
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if (.not.converged) then
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iter = itermax-1
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endif
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! Re-contract to u_in
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! -----------
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do k=1,N_st_diag
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energies(k) = lambda(k)
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enddo
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call dgemm('N','N', sze, N_st_diag, shift2, &
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1.d0, U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
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enddo
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do k=1,N_st_diag
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energies(k) = lambda(k)
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enddo
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write_buffer = '===== '
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do i=1,N_st
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write_buffer = trim(write_buffer)//' ================ =========== ==========='
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@ -966,7 +969,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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deallocate ( &
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W, residual_norm, &
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U, &
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U, overlap, &
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c, S, &
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h, &
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y, s_, s_tmp, &
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@ -15,3 +15,16 @@ type: Strictly_positive_int
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doc: Number of micro-iterations before re-contracting
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default: 10
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interface: ezfio,provider,ocaml
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[state_following]
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type: logical
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doc: If true, the states are re-ordered to match the input states
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default: False
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interface: ezfio,provider,ocaml
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[disk_based_davidson]
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type: logical
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doc: If true, disk space is used to store the vectors
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default: False
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interface: ezfio,provider,ocaml
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@ -45,8 +45,11 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
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!$OMP END DO
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!$OMP END PARALLEL
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if (disk_based_davidson) then
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call davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
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else
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call davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
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! call davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
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endif
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do i=1,N_st_diag
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s2_out(i) = S2_jj(i)
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enddo
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@ -99,7 +102,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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integer :: k_pairs, kl
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integer :: iter2
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double precision, allocatable :: W(:,:), U(:,:), S(:,:)
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double precision, allocatable :: W(:,:), U(:,:), S(:,:), overlap(:,:)
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double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:)
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double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
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double precision :: diag_h_mat_elem
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@ -108,6 +111,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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double precision :: to_print(3,N_st)
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double precision :: cpu, wall
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integer :: shift, shift2, itermax
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double precision :: r1, r2
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logical :: state_ok(N_st_diag*davidson_sze_max)
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include 'constants.include.F'
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, h, lambda
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@ -137,7 +142,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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write(iunit,'(A)') trim(write_buffer)
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write_buffer = ' Iter'
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do i=1,N_st
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write_buffer = trim(write_buffer)//' Energy S^2 Residual'
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write_buffer = trim(write_buffer)//' Energy S^2 Residual '
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enddo
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write(iunit,'(A)') trim(write_buffer)
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write_buffer = '===== '
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@ -161,15 +166,16 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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residual_norm(N_st_diag), &
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c(N_st_diag*itermax), &
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s2(N_st_diag*itermax), &
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overlap(N_st_diag*itermax, N_st_diag*itermax), &
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lambda(N_st_diag*itermax))
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h = 0.d0
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s_ = 0.d0
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s_tmp = 0.d0
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U = 0.d0
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W = 0.d0
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S = 0.d0
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y = 0.d0
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s_ = 0.d0
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s_tmp = 0.d0
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ASSERT (N_st > 0)
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@ -183,8 +189,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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converged = .False.
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double precision :: r1, r2
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do k=N_st+1,N_st_diag
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u_in(k,k) = 10.d0
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do i=1,sze
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call random_number(r1)
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call random_number(r2)
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@ -233,8 +239,49 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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0.d0, s_, size(s_,1))
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! ! Diagonalize S^2
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! ! ---------------
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!
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! call lapack_diag(s2,y,s_,size(s_,1),shift2)
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!
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!
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! ! Rotate H in the basis of eigenfunctions of s2
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! ! ---------------------------------------------
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!
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! call dgemm('N','N',shift2,shift2,shift2, &
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! 1.d0, h, size(h,1), y, size(y,1), &
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! 0.d0, s_tmp, size(s_tmp,1))
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!
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! call dgemm('T','N',shift2,shift2,shift2, &
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! 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
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! 0.d0, h, size(h,1))
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!
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! ! Damp interaction between different spin states
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! ! ------------------------------------------------
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!
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! do k=1,shift2
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! do l=1,shift2
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! if (dabs(s2(k) - s2(l)) > 1.d0) then
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! h(k,l) = h(k,l)*(max(0.d0,1.d0 - dabs(s2(k) - s2(l))))
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! endif
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! enddo
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! enddo
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!
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! ! Rotate back H
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! ! -------------
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!
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! call dgemm('N','T',shift2,shift2,shift2, &
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! 1.d0, h, size(h,1), y, size(y,1), &
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! 0.d0, s_tmp, size(s_tmp,1))
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!
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! call dgemm('N','N',shift2,shift2,shift2, &
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! 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
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! 0.d0, h, size(h,1))
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! Diagonalize h
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! -------------
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call lapack_diag(lambda,y,h,size(h,1),shift2)
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! Compute S2 for each eigenvector
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@ -255,10 +302,13 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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enddo
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if (s2_eig) then
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logical :: state_ok(N_st_diag*davidson_sze_max)
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do k=1,shift2
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state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
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enddo
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else
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state_ok(k) = .True.
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endif
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do k=1,shift2
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if (.not. state_ok(k)) then
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do l=k+1,shift2
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@ -273,6 +323,40 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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enddo
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endif
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enddo
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if (state_following) then
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integer :: coord(2), order(N_st_diag)
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overlap = -1.d0
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do k=1,shift2
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do i=1,shift2
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overlap(k,i) = dabs(y(k,i))
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enddo
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enddo
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do k=1,N_st
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coord = maxloc(overlap)
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order( coord(2) ) = coord(1)
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overlap(:,coord(2)) = -1.d0
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enddo
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overlap = y
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do k=1,N_st
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l = order(k)
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if (k /= l) then
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y(1:shift2,k) = overlap(1:shift2,l)
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endif
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enddo
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do k=1,N_st
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overlap(k,1) = lambda(k)
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overlap(k,2) = s2(k)
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enddo
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do k=1,N_st
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l = order(k)
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if (k /= l) then
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lambda(k) = overlap(l,1)
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s2(k) = overlap(l,2)
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endif
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enddo
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endif
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@ -290,11 +374,31 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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! -----------------------------------------
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do k=1,N_st_diag
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if (state_ok(k)) then
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do i=1,sze
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U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
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* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
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)/max(H_jj(i) - lambda (k),1.d-2)
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enddo
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else
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! Randomize components with bad <S2>
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do i=1,sze-2,2
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call random_number(r1)
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call random_number(r2)
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r1 = dsqrt(-2.d0*dlog(r1))
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r2 = dtwo_pi*r2
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U(i,shift2+k) = r1*dcos(r2)
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U(i+1,shift2+k) = r1*dsin(r2)
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enddo
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do i=sze-2+1,sze
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call random_number(r1)
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call random_number(r2)
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r1 = dsqrt(-2.d0*dlog(r1))
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r2 = dtwo_pi*r2
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U(i,shift2+k) = r1*dcos(r2)
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enddo
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endif
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if (k <= N_st) then
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residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
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to_print(1,k) = lambda(k) + nuclear_repulsion
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@ -339,7 +443,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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deallocate ( &
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W, residual_norm, &
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U, &
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U, overlap, &
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c, S, &
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h, &
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y, s_, s_tmp, &
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@ -393,7 +497,7 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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integer :: k_pairs, kl
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integer :: iter2
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double precision, pointer :: W(:,:), U(:,:), S(:,:)
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double precision, pointer :: W(:,:), U(:,:), S(:,:), overlap(:,:)
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double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:)
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double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
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double precision :: diag_h_mat_elem
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@ -401,6 +505,7 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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character*(16384) :: write_buffer
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double precision :: to_print(3,N_st)
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double precision :: cpu, wall
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logical :: state_ok(N_st_diag*davidson_sze_max)
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integer :: shift, shift2, itermax
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include 'constants.include.F'
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@ -431,7 +536,7 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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write(iunit,'(A)') trim(write_buffer)
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write_buffer = ' Iter'
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do i=1,N_st
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write_buffer = trim(write_buffer)//' Energy S^2 Residual'
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write_buffer = trim(write_buffer)//' Energy S^2 Residual '
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enddo
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write(iunit,'(A)') trim(write_buffer)
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write_buffer = '===== '
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@ -470,18 +575,19 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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y(N_st_diag*itermax,N_st_diag*itermax), &
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s_(N_st_diag*itermax,N_st_diag*itermax), &
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s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
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overlap(N_st_diag*itermax, N_st_diag*itermax), &
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residual_norm(N_st_diag), &
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c(N_st_diag*itermax), &
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s2(N_st_diag*itermax), &
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lambda(N_st_diag*itermax))
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h = 0.d0
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s_ = 0.d0
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s_tmp = 0.d0
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U = 0.d0
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W = 0.d0
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S = 0.d0
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y = 0.d0
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s_ = 0.d0
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s_tmp = 0.d0
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ASSERT (N_st > 0)
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@ -497,6 +603,7 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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double precision :: r1, r2
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do k=N_st+1,N_st_diag
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u_in(k,k) = 10.d0
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do i=1,sze
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call random_number(r1)
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r1 = dsqrt(-2.d0*dlog(r1))
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@ -546,6 +653,45 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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0.d0, s_(shift+1,1), size(s_,1))
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enddo
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! ! Diagonalize S^2
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! ! ---------------
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!
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! call lapack_diag(s2,y,s_,size(s_,1),shift2)
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!
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!
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! ! Rotate H in the basis of eigenfunctions of s2
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! ! ---------------------------------------------
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!
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! call dgemm('N','N',shift2,shift2,shift2, &
|
||||
! 1.d0, h, size(h,1), y, size(y,1), &
|
||||
! 0.d0, s_tmp, size(s_tmp,1))
|
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!
|
||||
! call dgemm('T','N',shift2,shift2,shift2, &
|
||||
! 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
|
||||
! 0.d0, h, size(h,1))
|
||||
!
|
||||
! ! Damp interaction between different spin states
|
||||
! ! ------------------------------------------------
|
||||
!
|
||||
! do k=1,shift2
|
||||
! do l=1,shift2
|
||||
! if (dabs(s2(k) - s2(l)) > 1.d0) then
|
||||
! h(k,l) = h(k,l)*(max(0.d0,1.d0 - dabs(s2(k) - s2(l))))
|
||||
! endif
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
! ! Rotate back H
|
||||
! ! -------------
|
||||
!
|
||||
! call dgemm('N','T',shift2,shift2,shift2, &
|
||||
! 1.d0, h, size(h,1), y, size(y,1), &
|
||||
! 0.d0, s_tmp, size(s_tmp,1))
|
||||
!
|
||||
! call dgemm('N','N',shift2,shift2,shift2, &
|
||||
! 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
|
||||
! 0.d0, h, size(h,1))
|
||||
|
||||
|
||||
! Diagonalize h
|
||||
! -------------
|
||||
@ -568,11 +714,15 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
|
||||
s2(k) = s_(k,k) + S_z2_Sz
|
||||
enddo
|
||||
|
||||
|
||||
if (s2_eig) then
|
||||
logical :: state_ok(N_st_diag*davidson_sze_max)
|
||||
do k=1,shift2
|
||||
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
|
||||
enddo
|
||||
else
|
||||
state_ok(k) = .True.
|
||||
endif
|
||||
|
||||
do k=1,shift2
|
||||
if (.not. state_ok(k)) then
|
||||
do l=k+1,shift2
|
||||
@ -587,17 +737,40 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
! Randomize components with bad <S2>
|
||||
if (.not. state_ok(k)) then
|
||||
|
||||
if (state_following) then
|
||||
|
||||
integer :: coord(2), order(N_st_diag)
|
||||
overlap = -1.d0
|
||||
do k=1,shift2
|
||||
do i=1,shift2
|
||||
call random_number(r1)
|
||||
call random_number(r2)
|
||||
r1 = dsqrt(-2.d0*dlog(r1))
|
||||
r2 = dtwo_pi*r2
|
||||
y(i,k) = r1*dcos(r2)
|
||||
lambda(k) = 1.d0
|
||||
overlap(k,i) = dabs(y(k,i))
|
||||
enddo
|
||||
enddo
|
||||
do k=1,N_st
|
||||
coord = maxloc(overlap)
|
||||
order( coord(2) ) = coord(1)
|
||||
overlap(:,coord(2)) = -1.d0
|
||||
enddo
|
||||
overlap = y
|
||||
do k=1,N_st
|
||||
l = order(k)
|
||||
if (k /= l) then
|
||||
y(1:shift2,k) = overlap(1:shift2,l)
|
||||
endif
|
||||
enddo
|
||||
do k=1,N_st
|
||||
overlap(k,1) = lambda(k)
|
||||
overlap(k,2) = s2(k)
|
||||
enddo
|
||||
do k=1,N_st
|
||||
l = order(k)
|
||||
if (k /= l) then
|
||||
lambda(k) = overlap(l,1)
|
||||
s2(k) = overlap(l,2)
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
|
||||
|
||||
@ -615,11 +788,31 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
|
||||
! -----------------------------------------
|
||||
|
||||
do k=1,N_st_diag
|
||||
if (state_ok(k)) then
|
||||
do i=1,sze
|
||||
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
|
||||
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
|
||||
)/max(H_jj(i) - lambda (k),1.d-2)
|
||||
enddo
|
||||
else
|
||||
! Randomize components with bad <S2>
|
||||
do i=1,sze-2,2
|
||||
call random_number(r1)
|
||||
call random_number(r2)
|
||||
r1 = dsqrt(-2.d0*dlog(r1))
|
||||
r2 = dtwo_pi*r2
|
||||
U(i,shift2+k) = r1*dcos(r2)
|
||||
U(i+1,shift2+k) = r1*dsin(r2)
|
||||
enddo
|
||||
do i=sze-2+1,sze
|
||||
call random_number(r1)
|
||||
call random_number(r2)
|
||||
r1 = dsqrt(-2.d0*dlog(r1))
|
||||
r2 = dtwo_pi*r2
|
||||
U(i,shift2+k) = r1*dcos(r2)
|
||||
enddo
|
||||
endif
|
||||
|
||||
if (k <= N_st) then
|
||||
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
|
||||
to_print(1,k) = lambda(k) + nuclear_repulsion
|
||||
@ -676,7 +869,7 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
|
||||
|
||||
deallocate ( &
|
||||
residual_norm, &
|
||||
c, &
|
||||
c, overlap, &
|
||||
h, &
|
||||
y, s_, s_tmp, &
|
||||
lambda &
|
||||
|
Loading…
Reference in New Issue
Block a user