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https://github.com/LCPQ/quantum_package
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42 lines
1.1 KiB
Fortran
42 lines
1.1 KiB
Fortran
program pt2_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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PROVIDE psi_energy
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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 :: pt2(:)
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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, absolute_error, eqt
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allocate (pt2(N_states))
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pt2(:) = 0.d0
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E_CI_before = psi_energy(1) + nuclear_repulsion
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threshold_selectors = 1.d0
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threshold_generators = 1.d0
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relative_error=PT2_relative_error
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absolute_error=PT2_absolute_error
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call ZMQ_pt2(E_CI_before, pt2, relative_error, absolute_error, eqt)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'PT2 = ', pt2
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print *, 'E = ', E_CI_before
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print *, 'E+PT2 = ', E_CI_before+pt2, ' +/- ', eqt
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print *, '-----'
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call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2(1))
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end
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