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https://github.com/LCPQ/quantum_package
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47 lines
1.3 KiB
Fortran
47 lines
1.3 KiB
Fortran
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program pt2_stoch
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implicit none
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initialize_pt2_E0_denominator = .False.
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read_wf = .True.
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SOFT_TOUCH initialize_pt2_E0_denominator 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 :: 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(N_states), relative_error
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if (.true.) then
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call ezfio_get_full_ci_zmq_energy(E_CI_before(1))
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pt2_e0_denominator(:) = E_CI_before(1) - nuclear_repulsion
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SOFT_TOUCH pt2_e0_denominator read_wf
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endif
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allocate (pt2(N_states))
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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relative_error = 1.d-3
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call ZMQ_pt2(pt2, relative_error)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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do k=1,N_states
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print *, 'State', k
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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
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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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