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qp2/src/fci/pt2.irp.f

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program pt2
implicit none
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
! :option:`determinants n_states` wave functions stored in the |EZFIO|
! directory.
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!
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! The main option for the |PT2| correction is the
! :option:`perturbation pt2_relative_error` which is the relative
! stochastic error on the |PT2| to reach before stopping the
! sampling.
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!
END_DOC
if (.not. is_zmq_slave) then
read_wf = .True.
threshold_generators = 1.d0
SOFT_TOUCH read_wf threshold_generators
PROVIDE mo_two_e_integrals_in_map
PROVIDE psi_energy
call run
else
call run_slave_cipsi
endif
end
subroutine run
implicit none
integer :: i,j,k
logical, external :: detEq
double precision :: pt2(N_states)
integer :: degree
integer :: n_det_before, to_select
double precision :: threshold_davidson_in
double precision :: E_CI_before(N_states), relative_error, error(N_states), variance(N_states), norm(N_states), rpt2(N_states)
pt2(:) = 0.d0
E_CI_before(:) = psi_energy(:) + nuclear_repulsion
relative_error=PT2_relative_error
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
norm,0) ! Stochastic PT2
do k=1,N_states
rpt2(:) = pt2(:)/(1.d0 + norm(k))
enddo
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
call save_energy(E_CI_before,pt2)
end