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https://github.com/LCPQ/quantum_package
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52 lines
1.6 KiB
Fortran
52 lines
1.6 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 in the EZFIO directory.
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!
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! This programs runs the stochastic PT2 correction on all "n_states" wave function stored in the EZFIO folder (see :option:`determinant n_states`).
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!
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! The option for the PT2 correction are the "pt2_relative_error" which is the relative stochastic
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!
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! error on the PT2 to reach before stopping the stochastic sampling. (see :option:`perturbation pt2_relative_error`)
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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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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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do k=1,N_states
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rpt2(:) = pt2(:)/(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,psi_s2)
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call save_energy(E_CI_before,pt2)
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end
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