2017-10-23 09:57:33 +02:00
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program mrcc_stoch
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implicit none
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read_wf = .True.
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SOFT_TOUCH read_wf
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PROVIDE mo_bielec_integrals_in_map
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call run
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end
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subroutine run
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implicit none
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integer :: i,j,k
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logical, external :: detEq
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double precision, allocatable :: mrcc(:)
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integer :: degree
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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 :: E_CI_before, relative_error
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2018-01-09 10:41:45 +01:00
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double precision, allocatable :: delta(:,:), delta_s2(:,:)
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2017-10-23 09:57:33 +02:00
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allocate (mrcc(N_states))
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2018-01-09 10:41:45 +01:00
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allocate(delta(N_states, N_det_non_ref), delta_s2(N_states, N_det_non_ref))
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2017-10-23 09:57:33 +02:00
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mrcc = 0.d0
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2018-01-09 10:41:45 +01:00
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delta = 0d0
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delta_s2 = 0d0
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2017-10-27 11:14:22 +02:00
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!call random_seed()
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2017-10-23 09:57:33 +02:00
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E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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2017-10-27 11:14:22 +02:00
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relative_error = 5.d-2
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2018-01-09 10:41:45 +01:00
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call ZMQ_mrcc(E_CI_before, mrcc, delta, delta_s2, relative_error)
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2017-10-23 09:57:33 +02:00
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!print *, 'Final step'
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!print *, 'N_det = ', N_det
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print *, 'mrcc = ', mrcc
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!print *, 'E = ', E_CI_before
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!print *, 'E+mrcc = ', E_CI_before+mrcc
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!print *, '-----'
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!call ezfio_set_full_ci_zmq_energy_mrcc(E_CI_before+mrcc(1))
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end
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