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Corrcted output in pt2_stoch
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parent
174144f357
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@ -16,26 +16,23 @@ subroutine run
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integer :: n_det_before, to_select
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integer :: n_det_before, to_select
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double precision :: threshold_davidson_in
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double precision :: threshold_davidson_in
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double precision :: E_CI_before(N_states), relative_error
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double precision :: E_CI_before, relative_error
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allocate (pt2(N_states))
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allocate (pt2(N_states))
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pt2 = 0.d0
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pt2 = 0.d0
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E_CI_before = pt2_E0_denominator(1)
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threshold_selectors = 1.d0
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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threshold_generators = 1d0
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relative_error = 1.d-3
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relative_error = 1.d-3
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call ZMQ_pt2(pt2, relative_error)
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call ZMQ_pt2(pt2, relative_error)
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print *, 'Final step'
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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do k=1,N_states
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print *, 'E = ', E_CI_before
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print *, 'State', k
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print *, 'E+PT2 = ', E_CI_before+pt2
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print *, 'PT2 = ', pt2
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print *, '-----'
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print *, 'E = ', E_CI_before
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call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2(1))
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print *, 'E+PT2 = ', E_CI_before+pt2
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print *, '-----'
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enddo
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call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
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end
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end
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