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Code Issues Releases Wiki Activity

Corrected print bug for excited states:

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This commit is contained in:
Anthony Scemama 2016-11-02 12:12:36 +01:00
parent 203876a0d6
commit 1a6caf66b5
2 changed files with 2 additions and 1 deletions
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1
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -86,6 +86,7 @@ program fci_zmq
print*,'Last iteration only to compute the PT2' print*,'Last iteration only to compute the PT2'
threshold_selectors = 1.d0 threshold_selectors = 1.d0
threshold_generators = 0.9999d0 threshold_generators = 0.9999d0
TOUCH threshold_selectors threshold_generators
E_CI_before(1:N_states) = CI_energy(1:N_states) E_CI_before(1:N_states) = CI_energy(1:N_states)
call ZMQ_selection(0, pt2) call ZMQ_selection(0, pt2)
print *, 'Final step' print *, 'Final step'

2
src/Davidson/diagonalization_hs2.irp.f
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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
endif endif
enddo enddo
write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,A30))') iter, to_print(:,1:N_st), '' write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,X))') iter, to_print(1:3,1:N_st)
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged) call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
do k=1,N_st do k=1,N_st
if (residual_norm(k) > 1.e4) then if (residual_norm(k) > 1.e4) then