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Print overlap in deterministic PT2
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@ -317,14 +317,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
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do k=1,N_states
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pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
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enddo
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! ! The overlap is not exactly zero because of the guiding function.
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! ! Remove the bias
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! do k=1,pt2_stoch_istate-1
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! pt2_overlap(k,pt2_stoch_istate) -= pt2_data % overlap(k,pt2_stoch_istate)
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! enddo
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print *, 'Overlap before orthogonalization'
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print *, pt2_overlap(:,pt2_stoch_istate)
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print *, 'Overlap after orthogonalization'
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print *, 'Overlap of perturbed states:'
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print *, pt2_overlap(pt2_stoch_istate,:)
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print *, '-------'
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SOFT_TOUCH pt2_overlap
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@ -529,7 +522,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
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if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
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time1 = time
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print '(I10, X, F11.7, X, G10.3, X, G10.3, X, G10.3, X, G10.3, X, G10.3, X, F10.4)', c, &
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print '(I10, X, F11.7, X, G10.4, X, G10.3, X, G10.3, X, G10.3, X, G10.3, X, F10.4)', c, &
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pt2_data % pt2(pt2_stoch_istate) +E, &
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pt2_data_err % pt2(pt2_stoch_istate), &
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pt2_data % variance(pt2_stoch_istate), &
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@ -141,6 +141,12 @@ subroutine ZMQ_selection(N_in, pt2_data)
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enddo
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pt2_overlap(:,:) = pt2_data % overlap(:,:)
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print *, 'Overlap of perturbed states:'
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do l=1,N_states
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print *, pt2_overlap(l,:)
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enddo
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print *, '-------'
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SOFT_TOUCH pt2_overlap
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call update_pt2_and_variance_weights(pt2_data, N_states)
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