mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-07-05 18:55:48 +02:00
69 lines
1.9 KiB
Fortran
69 lines
1.9 KiB
Fortran
program pt2
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Second order perturbative correction to the wave function contained
|
|
! in the |EZFIO| directory.
|
|
!
|
|
! This programs runs the stochastic |PT2| correction on all
|
|
! :option:`determinants n_states` wave functions stored in the |EZFIO|
|
|
! directory.
|
|
!
|
|
! 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.
|
|
!
|
|
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
|
|
use selection_types
|
|
integer :: i,j,k
|
|
logical, external :: detEq
|
|
|
|
type(pt2_type) :: pt2_data
|
|
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), norm2(N_states), rpt2(N_states)
|
|
|
|
allocate( pt2_data % pt2(N_states) )
|
|
allocate( pt2_data % variance(N_states) )
|
|
allocate( pt2_data % norm2(N_states) )
|
|
|
|
E_CI_before(:) = psi_energy(:) + nuclear_repulsion
|
|
relative_error=PT2_relative_error
|
|
|
|
if (do_pt2) then
|
|
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2_data,relative_error,error,0) ! Stochastic PT2
|
|
else
|
|
call ZMQ_selection(0, pt2_data)
|
|
endif
|
|
|
|
do k=1,N_states
|
|
rpt2(k) = pt2_data % pt2(k)/(1.d0 + pt2_data % norm2(k))
|
|
enddo
|
|
|
|
call print_summary(psi_energy_with_nucl_rep(1:N_states), &
|
|
pt2_data % pt2, error, &
|
|
pt2_data % variance, &
|
|
pt2_data % norm2, &
|
|
N_det,N_occ_pattern,N_states,psi_s2)
|
|
|
|
call save_energy(E_CI_before,pt2_data % pt2)
|
|
end
|
|
|
|
|