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Trying to fix Davidson in CASSCF

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This commit is contained in:
Anthony Scemama 2025-02-06 19:17:43 +01:00
parent 8975617bf2
commit 4ecb15a727
1 changed files with 18 additions and 23 deletions
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27
src/dav_general_mat/dav_general.irp.f
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@ -228,20 +228,13 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv
shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter
if ((iter > 1).or.(itertot == 1)) then
! Compute |W_k> = \sum_i |i><i|H|u_k>
! -----------------------------------
! Compute |W_k> = \sum_i |i><i|H|u_k>
! -----------------------------------
! Gram-Smitt to orthogonalize all new guess with the previous vectors
call ortho_qr(U,size(U,1),sze,shift2)
call ortho_qr(U,size(U,1),sze,shift2)
! Gram-Smitt to orthogonalize all new guess with the previous vectors
call ortho_qr(U,size(U,1),sze,shift2)
! call H_S2_u_0_nstates_openmp(W(:,shift+1),U(:,shift+1),N_st_diag,sze)
call hpsi(W(:,shift+1),U(:,shift+1),N_st_diag,sze,h_mat)
else
! Already computed in update below
continue
endif
call hpsi(W(:,shift+1),U(:,shift+1),N_st_diag,sze,h_mat)
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! -------------------------------------------
@ -311,7 +304,7 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv
do i=1,sze
U(i,shift2+k) = &
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
/max(H_jj(i) - lambda (k),1.d-2)
/max(dabs(H_jj(i) - lambda (k)),1.d-2) * dsign(1d0,H_jj(i) - lambda (k))
enddo
if (k <= N_st) then
@ -337,7 +330,7 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv
do k=1,N_st
if (residual_norm(k) > 1.e8) then
if (residual_norm(k) > 1.d8) then
print *, 'Davidson failed'
stop -1
endif
@ -365,13 +358,15 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv
call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
do k=1,N_st_diag
do i=1,sze
U(i,k) = u_in(i,k)
enddo
enddo
call ortho_qr(U,size(U,1),sze,N_st_diag)
call ortho_qr(U,size(U,1),sze,N_st_diag)
call ortho_qr(U,size(U,1),sze,N_st_diag)
do j=1,N_st_diag
k=1
do while ((k<sze).and.(U(k,j) == 0.d0))