2019-01-25 11:39:31 +01:00
|
|
|
program pt2
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
2019-01-29 23:10:00 +01:00
|
|
|
! Second order perturbative correction to the wave function contained
|
|
|
|
|
! in the |EZFIO| directory.
|
2019-01-25 11:39:31 +01:00
|
|
|
!
|
2019-01-29 23:10:00 +01:00
|
|
|
! This programs runs the stochastic |PT2| correction on all
|
|
|
|
|
! :option:`determinants n_states` wave functions stored in the |EZFIO|
|
|
|
|
|
! directory.
|
2019-01-25 11:39:31 +01:00
|
|
|
!
|
2019-01-29 23:10:00 +01:00
|
|
|
! 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.
|
2019-01-25 11:39:31 +01:00
|
|
|
!
|
|
|
|
|
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
|
|
|
|
|
|
2019-07-09 13:40:06 +02:00
|
|
|
if (do_pt2) then
|
|
|
|
|
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
|
|
|
|
|
norm,0) ! Stochastic PT2
|
|
|
|
|
else
|
|
|
|
|
call ZMQ_selection(0, pt2, variance, norm)
|
|
|
|
|
endif
|
|
|
|
|
|
2019-01-25 11:39:31 +01:00
|
|
|
do k=1,N_states
|
2019-06-04 11:15:43 +02:00
|
|
|
rpt2(k) = pt2(k)/(1.d0 + norm(k))
|
2019-01-25 11:39:31 +01:00
|
|
|
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
|
|
|
|
|
|
|
|
|
|
|
