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Removed residual in Davdison
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973065319c
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@ -98,7 +98,7 @@ 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 :: k_pairs, kl
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integer :: iter2
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integer :: iter2
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double precision, allocatable :: W(:,:), U(:,:), R(:,:), S(:,:)
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double precision, allocatable :: W(:,:), U(:,:), S(:,:)
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double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:)
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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, allocatable :: c(:), s_(:,:), s_tmp(:,:)
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double precision :: diag_h_mat_elem
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double precision :: diag_h_mat_elem
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@ -109,7 +109,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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integer :: shift, shift2, itermax
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integer :: shift, shift2, itermax
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include 'constants.include.F'
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include 'constants.include.F'
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, S, y, h, lambda
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, h, lambda
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if (N_st_diag*3 > sze) then
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if (N_st_diag*3 > sze) then
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print *, 'error in Davidson :'
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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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print *, 'Increase n_det_max_jacobi to ', N_st_diag*3
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@ -152,7 +152,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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allocate( &
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allocate( &
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W(sze_8,N_st_diag*itermax), &
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W(sze_8,N_st_diag*itermax), &
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U(sze_8,N_st_diag*itermax), &
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U(sze_8,N_st_diag*itermax), &
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R(sze_8,N_st_diag), &
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S(sze_8,N_st_diag*itermax), &
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S(sze_8,N_st_diag*itermax), &
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h(N_st_diag*itermax,N_st_diag*itermax), &
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h(N_st_diag*itermax,N_st_diag*itermax), &
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y(N_st_diag*itermax,N_st_diag*itermax), &
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y(N_st_diag*itermax,N_st_diag*itermax), &
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@ -169,7 +168,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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U = 0.d0
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U = 0.d0
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W = 0.d0
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W = 0.d0
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S = 0.d0
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S = 0.d0
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R = 0.d0
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y = 0.d0
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y = 0.d0
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@ -184,12 +182,24 @@ 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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converged = .False.
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do k=N_st+1,N_st_diag
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do i=1,sze
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double precision :: r1, r2
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double precision :: r1, r2
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do k=N_st+1,N_st_diag-2,2
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do i=1,sze
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call random_number(r1)
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call random_number(r1)
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call random_number(r2)
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call random_number(r2)
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u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2)
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r1 = dsqrt(-2.d0*dlog(r1))
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r2 = dtwo_pi*r2
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u_in(i,k) = r1*dcos(r2)
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u_in(i,k+1) = r1*dsin(r2)
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enddo
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enddo
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do k=N_st_diag-1,N_st_diag
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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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r1 = dsqrt(-2.d0*dlog(r1))
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r2 = dtwo_pi*r2
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u_in(i,k) = r1*dcos(r2)
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enddo
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enddo
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enddo
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enddo
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@ -278,16 +288,17 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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call dgemm('N','N', sze, N_st_diag, shift2, &
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call dgemm('N','N', sze, N_st_diag, shift2, &
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1.d0, S, size(S,1), y, size(y,1), 0.d0, S(1,shift2+1), size(S,1))
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1.d0, S, size(S,1), y, size(y,1), 0.d0, S(1,shift2+1), size(S,1))
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! Compute residual vector
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! Compute residual vector and davidson step
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! -----------------------
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! -----------------------------------------
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do k=1,N_st_diag
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do k=1,N_st_diag
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do i=1,sze
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do i=1,sze
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R(i,k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
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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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* (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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enddo
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if (k <= N_st) then
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if (k <= N_st) then
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residual_norm(k) = u_dot_u(R(1,k),sze)
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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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to_print(1,k) = lambda(k) + nuclear_repulsion
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to_print(2,k) = s2(k)
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to_print(2,k) = s2(k)
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to_print(3,k) = residual_norm(k)
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to_print(3,k) = residual_norm(k)
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@ -306,15 +317,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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exit
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exit
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endif
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endif
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! Davidson step
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! -------------
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do k=1,N_st_diag
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do i=1,sze
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U(i,shift2+k) = - R(i,k)/max(H_jj(i) - lambda(k),1.d-2)
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enddo
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enddo
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enddo
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enddo
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if (.not.converged) then
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if (.not.converged) then
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@ -347,7 +349,7 @@ 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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deallocate ( &
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W, residual_norm, &
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W, residual_norm, &
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U, &
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U, &
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R, c, S, &
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c, S, &
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h, &
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h, &
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y, s_, s_tmp, &
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y, s_, s_tmp, &
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lambda &
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lambda &
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