LCPQ/qp2
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Merge branch 'master' into dev-stable

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This commit is contained in:
Anthony Scemama 2023-05-04 11:56:22 +02:00
commit 5e26befc1e
3 changed files with 15 additions and 4 deletions
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8
src/cipsi/cipsi.irp.f
View File

@ -128,7 +128,13 @@ subroutine run_cipsi
if (qp_stop()) exit
enddo
if ((.not.qp_stop()).and.(N_det > N_det_max)) then
! If stopped because N_det > N_det_max, do an extra iteration to compute the PT2
if ((.not.qp_stop()).and. &
(N_det > N_det_max) .and. &
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and.&
(correlation_energy_ratio <= correlation_energy_ratio_max) &
) then
if (do_pt2) then
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)

8
src/cipsi/stochastic_cipsi.irp.f
View File

@ -118,7 +118,13 @@ subroutine run_stochastic_cipsi
if (qp_stop()) exit
enddo
if ((.not.qp_stop()).and.(N_det > N_det_max)) then
! If stopped because N_det > N_det_max, do an extra iteration to compute the PT2
if ((.not.qp_stop()).and. &
(N_det > N_det_max) .and. &
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and.&
(correlation_energy_ratio <= correlation_energy_ratio_max) &
) then
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)
call pt2_alloc(pt2_data, N_states)

3
src/davidson/diagonalization_hs2_dressed.irp.f
View File

@ -465,9 +465,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
integer :: lwork, info
double precision, allocatable :: work(:)
y = h
! y = h_p
! y = h_p ! Doesn't work for non-singlets
lwork = -1
allocate(work(1))
call dsygv(1,'V','U',shift2,y,size(y,1), &