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wrong ezfio variables were set
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@ -27,7 +27,7 @@ subroutine run(N_st,energy)
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enddo
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SOFT_TOUCH psi_coef ci_energy_dressed
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call write_double(6,ci_energy_dressed(1),"Final dress energy")
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call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
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call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
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call save_wavefunction
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else
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E_new = 0.d0
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@ -53,7 +53,7 @@ subroutine run(N_st,energy)
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call write_double(6,delta_E,"delta_E")
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delta_E = dabs(delta_E)
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call save_wavefunction
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call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
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call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
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if (iteration >= n_it_dress_max) then
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exit
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endif
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@ -128,7 +128,7 @@ subroutine run_pt2(N_st,energy)
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print *, 'E+PT2 = ', energy+pt2
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print *, '-----'
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call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
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call ezfio_set_dress_zmq_energy_pt2(energy(1)+pt2(1))
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end
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