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LAPACK in davidson

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This commit is contained in:
Anthony Scemama 2016-09-23 17:37:15 +02:00
parent c8a5cf37cd
commit 0d8bbad750
1 changed files with 26 additions and 88 deletions
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114
src/Davidson/diagonalization.irp.f
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@ -316,6 +316,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
integer :: iter2
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:)
double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:)
double precision, allocatable :: c(:), H_small(:,:)
double precision :: diag_h_mat_elem
double precision, allocatable :: residual_norm(:)
character*(16384) :: write_buffer
@ -365,6 +366,8 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
y(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max), &
residual_norm(N_st_diag), &
overlap(N_st_diag,N_st_diag), &
c(N_st_diag*davidson_sze_max), &
H_small(N_st_diag,N_st_diag), &
lambda(N_st_diag*davidson_sze_max))
ASSERT (N_st > 0)
@ -393,17 +396,19 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
enddo
enddo
! Compute overlap matrix
! Compute overlap matrix Ut.U to orthonormalize U
! -----------------------------------------------
call DGEMM('T','N', N_st_diag, N_st_diag, sze, &
1.d0, U(1,1,1), size(U,1), U(1,1,1), size(U,1), &
0.d0, overlap, size(overlap,1))
call ortho_lowdin(overlap,size(overlap,1),N_st_diag,U,size(U,1),sze)
do iter=1,davidson_sze_max-1
! Compute W_k = H |u_k>
! ----------------------
! Compute |W_k> = \sum_i |i><i|H|u_k>
! -----------------------------------------
call H_u_0_nstates(W(1,1,iter),U(1,1,iter),H_jj,sze,dets_in,Nint,N_st_diag,sze_8)
@ -411,34 +416,10 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! -------------------------------------------
!$OMP PARALLEL PRIVATE(k,l,iter2) SHARED(h,U,W,sze,iter)
do l=1,N_st_diag
!$OMP DO
do k=1,N_st_diag
do iter2=1,iter-1
h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
h(k,iter,l,iter2) = h(k,iter2,l,iter)
enddo
enddo
!$OMP END DO
enddo
do l=1,N_st_diag
!$OMP DO
do k=1,l
h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
h(l,iter,k,iter) = h(k,iter,l,iter)
enddo
!$OMP END DO
enddo
!$OMP END PARALLEL
call dgemm('T','N', N_st_diag*iter, N_st_diag, sze, &
1.d0, U, size(U,1), W(1,1,iter), size(W,1), &
0.d0, h(1,1,1,iter), size(h,1)*size(h,2))
!DEBUG H MATRIX
!do i=1,iter
! print '(10(x,F16.10))', h(1,i,1,1:i)
!enddo
!print *, ''
!END
! Diagonalize h
! -------------
call lapack_diag(lambda,y,h,N_st_diag*davidson_sze_max,N_st_diag*iter)
@ -446,45 +427,24 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
! Express eigenvectors of h in the determinant basis
! --------------------------------------------------
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(k,i,l,iter2) &
!$OMP SHARED(U,W,R,y,iter,lambda,N_st_diag,sze,to_print, &
!$OMP residual_norm,nuclear_repulsion,N_st)
call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, &
1.d0, U, size(U,1), y, size(y,1)*size(y,2), 0.d0, U(1,1,iter+1), size(U,1))
call dgemm('N','N',sze,N_st_diag,N_st_diag*iter, &
1.d0, W, size(W,1), y, size(y,1)*size(y,2), 0.d0, W(1,1,iter+1), size(W,1))
! Compute residual vector
! -----------------------
do k=1,N_st_diag
!$OMP DO
do i=1,sze
U(i,k,iter+1) = 0.d0
W(i,k,iter+1) = 0.d0
enddo
!$OMP END DO
do iter2=1,iter
do l=1,N_st_diag
!$OMP DO
do i=1,sze
U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1)
enddo
!$OMP END DO NOWAIT
enddo
enddo
! Compute residual vector
! -----------------------
!$OMP DO
do i=1,sze
R(i,k) = lambda(k) * U(i,k,iter+1) - W(i,k,iter+1)
enddo
!$OMP END DO
!$OMP SINGLE
if (k <= N_st) then
residual_norm(k) = u_dot_u(R(1,k),sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
to_print(2,k) = residual_norm(k)
endif
!$OMP END SINGLE
enddo
!$OMP END PARALLEL
write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))') iter, to_print(:,1:N_st)
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
@ -505,14 +465,11 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
! Gram-Schmidt
! ------------
double precision :: c(N_st_diag)
do k=1,N_st_diag
do iter2=1,iter
call dgemv('T',sze,N_st_diag,1.d0,U(1,1,iter2),size(U,1), &
call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1), &
U(1,k,iter+1),1,0.d0,c,1)
call dgemv('N',sze,N_st_diag,-1.d0,U(1,1,iter2),size(U,1), &
call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), &
c,1,1.d0,U(1,k,iter+1),1)
enddo
call dgemv('T',sze,N_st_diag,1.d0,U(1,1,iter+1),size(U,1), &
U(1,k,iter+1),1,0.d0,c,1)
call dgemv('N',sze,k-1,-1.d0,U(1,1,iter+1),size(U,1), &
@ -520,20 +477,6 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
call normalize( U(1,k,iter+1), sze )
enddo
!DEBUG : CHECK OVERLAP
!print *, '==='
!do k=1,iter+1
! do l=1,k
! c = u_dot_v(U(1,1,k),U(1,1,l),sze)
! print *, k,l, c
! enddo
!enddo
!print *, '==='
!pause
!END DEBUG
enddo
if (.not.converged) then
@ -545,15 +488,10 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
do k=1,N_st_diag
energies(k) = lambda(k)
do i=1,sze
u_in(i,k) = 0.d0
do iter2=1,iter
do l=1,N_st_diag
u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
enddo
enddo
enddo
enddo
call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, &
U, size(U,1), y, size(y,1)*size(y,2), &
0.d0, u_in, size(u_in,1))
enddo
@ -569,7 +507,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
kl_pairs, &
W, residual_norm, &
U, overlap, &
R, &
R, c, &
h, &
y, &
lambda &