39 lines
1006 B
Fortran
39 lines
1006 B
Fortran
program pt2_stoch
|
|
implicit none
|
|
read_wf = .True.
|
|
SOFT_TOUCH read_wf
|
|
PROVIDE mo_bielec_integrals_in_map
|
|
call run
|
|
end
|
|
|
|
subroutine run
|
|
implicit none
|
|
integer :: i,j,k
|
|
logical, external :: detEq
|
|
|
|
double precision, allocatable :: pt2(:)
|
|
integer :: degree
|
|
integer :: n_det_before, to_select
|
|
double precision :: threshold_davidson_in
|
|
|
|
double precision :: E_CI_before, relative_error
|
|
|
|
allocate (pt2(N_states))
|
|
pt2 = 0.d0
|
|
|
|
E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion
|
|
threshold_selectors = 1.d0
|
|
threshold_generators = 1d0
|
|
relative_error = 1.d-3
|
|
call ZMQ_pt2(E_CI_before, pt2, relative_error)
|
|
print *, 'Final step'
|
|
print *, 'N_det = ', N_det
|
|
print *, 'PT2 = ', pt2
|
|
print *, 'E = ', E_CI_before
|
|
print *, 'E+PT2 = ', E_CI_before+pt2
|
|
print *, '-----'
|
|
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2(1))
|
|
end
|
|
|
|
|