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Fix pt2_max extra iterations

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This commit is contained in:
Anthony Scemama 2023-05-04 11:41:17 +02:00
parent c80ebe27b8
commit bfdfb546bd
2 changed files with 2 additions and 14 deletions
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8
src/cipsi/cipsi.irp.f
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@ -128,13 +128,7 @@ subroutine run_cipsi
if (qp_stop()) exit if (qp_stop()) exit
enddo enddo
if (.not.qp_stop()) then if ((.not.qp_stop()).and.(N_det > N_det_max)) then
if (N_det < N_det_max) then
call diagonalize_CI
call save_wavefunction
call save_energy(psi_energy_with_nucl_rep, zeros)
endif
if (do_pt2) then if (do_pt2) then
call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err) call pt2_dealloc(pt2_data_err)

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

@ -118,13 +118,7 @@ subroutine run_stochastic_cipsi
if (qp_stop()) exit if (qp_stop()) exit
enddo enddo
if (.not.qp_stop()) then if ((.not.qp_stop()).and.(N_det > N_det_max)) then
if (N_det < N_det_max) then
call diagonalize_CI
call save_wavefunction
call save_energy(psi_energy_with_nucl_rep, zeros)
endif
call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err) call pt2_dealloc(pt2_data_err)
call pt2_alloc(pt2_data, N_states) call pt2_alloc(pt2_data, N_states)