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https://github.com/LCPQ/quantum_package
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Introduced QR in Davidson
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parent
62e8d1a0ac
commit
973065319c
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@ -14,13 +14,13 @@ type t =
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let init ?(bar_length=20) ?(start_value=0.) ?(end_value=1.) ~title =
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{ title ; start_value ; end_value ; bar_length ; cur_value=start_value ;
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init_time= Time.now () ; dirty = true ; next = Time.now () }
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init_time= Time.now () ; dirty = false ; next = Time.now () }
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let update ~cur_value bar =
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{ bar with cur_value ; dirty=true }
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let increment_end bar =
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{ bar with end_value=(bar.end_value +. 1.) ; dirty=true }
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{ bar with end_value=(bar.end_value +. 1.) ; dirty=false }
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let increment_cur bar =
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{ bar with cur_value=(bar.cur_value +. 1.) ; dirty=true }
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@ -95,7 +95,6 @@ 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 :: u_dot_v, u_dot_u
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integer, allocatable :: kl_pairs(:,:)
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integer :: k_pairs, kl
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integer :: iter2
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@ -107,12 +106,14 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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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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integer :: shift, shift2
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integer :: shift, shift2, itermax
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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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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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@ -147,26 +148,26 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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integer, external :: align_double
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sze_8 = align_double(sze)
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itermax = min(davidson_sze_max, sze/N_st_diag)
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allocate( &
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kl_pairs(2,N_st_diag*(N_st_diag+1)/2), &
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W(sze_8,N_st_diag*davidson_sze_max), &
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U(sze_8,N_st_diag*davidson_sze_max), &
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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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R(sze_8,N_st_diag), &
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S(sze_8,N_st_diag*davidson_sze_max), &
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h(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
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y(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
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s_(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
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s_tmp(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
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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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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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residual_norm(N_st_diag), &
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c(N_st_diag*davidson_sze_max), &
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s2(N_st_diag*davidson_sze_max), &
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lambda(N_st_diag*davidson_sze_max))
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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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c = 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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R = 0.d0
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y = 0.d0
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@ -183,10 +184,6 @@ 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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do k=1,N_st
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call normalize(u_in(1,k),sze)
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enddo
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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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@ -194,14 +191,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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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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enddo
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! Gram-Schmidt
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! ------------
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call dgemv('T',sze,k-1,1.d0,u_in,size(u_in,1), &
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u_in(1,k),1,0.d0,c,1)
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call dgemv('N',sze,k-1,-1.d0,u_in,size(u_in,1), &
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c,1,1.d0,u_in(1,k),1)
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call normalize(u_in(1,k),sze)
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enddo
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@ -213,11 +202,12 @@ 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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enddo
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do iter=1,davidson_sze_max-1
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do iter=1,itermax-1
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shift = N_st_diag*(iter-1)
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shift2 = N_st_diag*iter
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call ortho_qr(U,size(U,1),sze,shift2)
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! Compute |W_k> = \sum_i |i><i|H|u_k>
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! -----------------------------------------
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@ -229,20 +219,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
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! -------------------------------------------
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! do l=1,N_st_diag
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! do k=1,N_st_diag
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! do iter2=1,iter-1
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! h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
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! h(k,iter,l,iter2) = h(k,iter2,l,iter)
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! enddo
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! enddo
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! do k=1,l
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! h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
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! h(l,iter,k,iter) = h(k,iter,l,iter)
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! enddo
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! enddo
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call dgemm('T','N', shift2, N_st_diag, sze, &
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1.d0, U, size(U,1), W(1,shift+1), size(W,1), &
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0.d0, h(1,shift+1), size(h,1))
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@ -295,22 +271,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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! Express eigenvectors of h in the determinant basis
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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) = 0.d0
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! W(i,shift2+k) = 0.d0
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! S(i,shift2+k) = 0.d0
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! enddo
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! do l=1,N_st_diag*iter
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! do i=1,sze
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! U(i,shift2+k) = U(i,shift2+k) + U(i,l)*y(l,k)
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! W(i,shift2+k) = W(i,shift2+k) + W(i,l)*y(l,k)
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! S(i,shift2+k) = S(i,shift2+k) + S(i,l)*y(l,k)
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! enddo
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! enddo
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! enddo
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!
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!
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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(1,shift2+1), size(U,1))
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call dgemm('N','N', sze, N_st_diag, shift2, &
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@ -321,13 +281,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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! Compute residual vector
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! -----------------------
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! do k=1,N_st_diag
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! print *, s2(k)
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! s2(k) = u_dot_v(U(1,shift2+k), S(1,shift2+k), sze) + S_z2_Sz
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! print *, s2(k)
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! print *, ''
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! pause
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! enddo
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do k=1,N_st_diag
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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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@ -338,14 +291,17 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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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(3,k) = residual_norm(k)
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if (residual_norm(k) > 1.e9) then
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stop 'Davidson failed'
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endif
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endif
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enddo
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write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3))') iter, to_print(:,1:N_st)
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write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,A20))') iter, to_print(:,1:N_st), ''
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call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
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do k=1,N_st
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if (residual_norm(k) > 1.e9) then
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print *, ''
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stop 'Davidson failed'
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endif
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enddo
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if (converged) then
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exit
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endif
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@ -359,42 +315,10 @@ 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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enddo
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! Gram-Schmidt
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! ------------
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do k=1,N_st_diag
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! do l=1,N_st_diag*iter
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! c(1) = u_dot_v(U(1,shift2+k),U(1,l),sze)
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! do i=1,sze
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! U(i,k,iter+1) = U(i,shift2+k) - c(1) * U(i,l)
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! enddo
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! enddo
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!
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call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1), &
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U(1,shift2+k),1,0.d0,c,1)
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call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), &
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c,1,1.d0,U(1,shift2+k),1)
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!
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! do l=1,k-1
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! c(1) = u_dot_v(U(1,shift2+k),U(1,shift2+l),sze)
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! do i=1,sze
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! U(i,k,iter+1) = U(i,shift2+k) - c(1) * U(i,shift2+l)
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! enddo
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! enddo
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!
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call dgemv('T',sze,k-1,1.d0,U(1,shift2+1),size(U,1), &
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U(1,shift2+k),1,0.d0,c,1)
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call dgemv('N',sze,k-1,-1.d0,U(1,shift2+1),size(U,1), &
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c,1,1.d0,U(1,shift2+k),1)
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call normalize( U(1,shift2+k), sze )
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enddo
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enddo
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if (.not.converged) then
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iter = davidson_sze_max-1
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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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@ -404,20 +328,14 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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energies(k) = lambda(k)
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enddo
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! do k=1,N_st_diag
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! do i=1,sze
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! do l=1,iter*N_st_diag
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! u_in(i,k) += U(i,l)*y(l,k)
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! enddo
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! enddo
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! enddo
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! enddo
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call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, &
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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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S2_jj(k) = s2(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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@ -427,7 +345,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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call write_time(iunit)
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deallocate ( &
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kl_pairs, &
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W, residual_norm, &
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U, &
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R, c, S, &
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@ -11,9 +11,9 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
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integer, intent(in) :: LDA, LDU, LDVt, m, n
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double precision, intent(in) :: A(LDA,n)
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double precision, intent(out) :: U(LDU,n)
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double precision, intent(out) :: U(LDU,m)
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double precision,intent(out) :: Vt(LDVt,n)
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double precision,intent(out) :: D(n)
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double precision,intent(out) :: D(min(m,n))
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double precision,allocatable :: work(:)
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integer :: info, lwork, i, j, k
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@ -24,13 +24,13 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
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! Find optimal size for temp arrays
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allocate(work(1))
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lwork = -1
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call dgesvd('A','A', n, n, A_tmp, LDA, &
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call dgesvd('A','A', m, n, A_tmp, LDA, &
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D, U, LDU, Vt, LDVt, work, lwork, info)
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lwork = work(1)
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deallocate(work)
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allocate(work(lwork))
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call dgesvd('A','A', n, n, A_tmp, LDA, &
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call dgesvd('A','A', m, n, A_tmp, LDA, &
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D, U, LDU, Vt, LDVt, work, lwork, info)
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deallocate(work,A_tmp)
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@ -125,6 +125,40 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
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end
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subroutine ortho_qr(A,LDA,m,n)
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implicit none
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BEGIN_DOC
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! Orthogonalization using Q.R factorization
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!
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! A : matrix to orthogonalize
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!
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! LDA : leftmost dimension of A
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!
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! n : Number of rows of A
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!
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! m : Number of columns of A
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!
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END_DOC
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integer, intent(in) :: m,n, LDA
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double precision, intent(inout) :: A(LDA,n)
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integer :: lwork, info
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integer, allocatable :: jpvt(:)
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double precision, allocatable :: tau(:), work(:)
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allocate (jpvt(n), tau(n), work(1))
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LWORK=-1
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! call dgeqp3(m, n, A, LDA, jpvt, tau, WORK, LWORK, INFO)
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call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
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LWORK=WORK(1)
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deallocate(WORK)
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allocate(WORK(LWORK))
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! call dgeqp3(m, n, A, LDA, jpvt, tau, WORK, LWORK, INFO)
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call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
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call dorgqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO)
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deallocate(WORK,jpvt,tau)
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end
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subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
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implicit none
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BEGIN_DOC
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@ -161,7 +195,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
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allocate(U(ldc,n),Vt(lda,n),S_half(lda,n),D(n))
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call svd(overlap,lda,U,ldc,D,Vt,lda,m,n)
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call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(S_half,U,D,Vt,n,C,m) &
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