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Corrected print bug for excited states:
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parent
203876a0d6
commit
1a6caf66b5
@ -86,6 +86,7 @@ program fci_zmq
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print*,'Last iteration only to compute the PT2'
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = 1.d0
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threshold_selectors = 1.d0
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threshold_generators = 0.9999d0
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threshold_generators = 0.9999d0
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TOUCH threshold_selectors threshold_generators
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ZMQ_selection(0, pt2)
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call ZMQ_selection(0, pt2)
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print *, 'Final step'
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print *, 'Final step'
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@ -305,7 +305,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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endif
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endif
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enddo
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enddo
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write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,A30))') iter, to_print(:,1:N_st), ''
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write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,X))') iter, to_print(1:3,1:N_st)
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call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
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call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
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do k=1,N_st
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do k=1,N_st
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if (residual_norm(k) > 1.e4) then
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if (residual_norm(k) > 1.e4) then
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