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Updated variance for stopping
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@ -95,8 +95,11 @@ program variance
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call print_extrapolated_energy()
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N_iter += 1
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if (qp_stop()) exit
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if ( (maxval(abs(pt2(1:N_states))) <= pt2_max) .or. &
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(maxval(abs(var(1:N_states))) <= variance_max) .or. &
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qp_stop() ) then
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exit
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endif
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! Add selected determinants
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call copy_H_apply_buffer_to_wf()
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call save_wavefunction
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@ -112,28 +115,4 @@ program variance
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if (qp_stop()) exit
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enddo
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if (.not.qp_stop()) then
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if (N_det < N_det_max) then
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call diagonalize_CI
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call save_wavefunction
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rpt2(:) = 0.d0
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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endif
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pt2 = 0.d0
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var = 0.d0
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norm = 0.d0
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call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,var, &
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norm,0) ! Stochastic PT2
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call save_energy(psi_energy_with_nucl_rep, pt2)
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do k=1,N_states
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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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enddo
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call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,var,norm,N_det,N_occ_pattern,N_states,psi_s2)
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call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
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call print_extrapolated_energy()
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endif
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end
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