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63 lines
1.7 KiB
Fortran
63 lines
1.7 KiB
Fortran
program pt2
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implicit none
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BEGIN_DOC
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! Second order perturbative correction to the wave function contained
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! in the |EZFIO| directory.
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!
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! This programs runs the stochastic |PT2| correction on all
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! :option:`determinants n_states` wave functions stored in the |EZFIO|
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! directory.
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!
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! The main option for the |PT2| correction is the
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! :option:`perturbation pt2_relative_error` which is the relative
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! stochastic error on the |PT2| to reach before stopping the
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! sampling.
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!
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END_DOC
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if (.not. is_zmq_slave) then
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read_wf = .True.
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threshold_generators = 1.d0
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SOFT_TOUCH read_wf threshold_generators
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PROVIDE mo_two_e_integrals_in_map
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PROVIDE psi_energy
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call run
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else
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call run_slave_cipsi
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endif
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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 :: pt2(N_states)
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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, error(N_states), variance(N_states), norm(N_states), rpt2(N_states)
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pt2(:) = 0.d0
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E_CI_before(:) = psi_energy(:) + nuclear_repulsion
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relative_error=PT2_relative_error
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if (do_pt2) then
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call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
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norm,0) ! Stochastic PT2
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else
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call ZMQ_selection(0, pt2, variance, norm)
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endif
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do k=1,N_states
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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enddo
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call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
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call save_energy(E_CI_before,pt2)
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end
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