From 07785a6db19a93330d212c5e692797d7a9de2347 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 3 Sep 2020 17:13:26 +0200 Subject: [PATCH] Print overlap in deterministic PT2 --- src/cipsi/pt2_stoch_routines.irp.f | 11 ++--------- src/cipsi/zmq_selection.irp.f | 6 ++++++ 2 files changed, 8 insertions(+), 9 deletions(-) diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f index 72f00d70..4d6ea1e8 100644 --- a/src/cipsi/pt2_stoch_routines.irp.f +++ b/src/cipsi/pt2_stoch_routines.irp.f @@ -317,14 +317,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in) do k=1,N_states pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate) enddo -! ! The overlap is not exactly zero because of the guiding function. -! ! Remove the bias -! do k=1,pt2_stoch_istate-1 -! pt2_overlap(k,pt2_stoch_istate) -= pt2_data % overlap(k,pt2_stoch_istate) -! enddo -print *, 'Overlap before orthogonalization' -print *, pt2_overlap(:,pt2_stoch_istate) -print *, 'Overlap after orthogonalization' +print *, 'Overlap of perturbed states:' print *, pt2_overlap(pt2_stoch_istate,:) print *, '-------' SOFT_TOUCH pt2_overlap @@ -529,7 +522,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_ if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then time1 = time - print '(I10, X, F11.7, X, G10.3, X, G10.3, X, G10.3, X, G10.3, X, G10.3, X, F10.4)', c, & + print '(I10, X, F11.7, X, G10.4, X, G10.3, X, G10.3, X, G10.3, X, G10.3, X, F10.4)', c, & pt2_data % pt2(pt2_stoch_istate) +E, & pt2_data_err % pt2(pt2_stoch_istate), & pt2_data % variance(pt2_stoch_istate), & diff --git a/src/cipsi/zmq_selection.irp.f b/src/cipsi/zmq_selection.irp.f index 9ce345cf..448b409e 100644 --- a/src/cipsi/zmq_selection.irp.f +++ b/src/cipsi/zmq_selection.irp.f @@ -141,6 +141,12 @@ subroutine ZMQ_selection(N_in, pt2_data) enddo pt2_overlap(:,:) = pt2_data % overlap(:,:) + + print *, 'Overlap of perturbed states:' + do l=1,N_states + print *, pt2_overlap(l,:) + enddo + print *, '-------' SOFT_TOUCH pt2_overlap call update_pt2_and_variance_weights(pt2_data, N_states)