9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-07 20:23:30 +01:00
qp2/src/iterations_tc/iterations.irp.f

44 lines
1.3 KiB
Fortran
Raw Normal View History

BEGIN_PROVIDER [ double precision, extrapolated_energy, (N_iter,N_states) ]
implicit none
BEGIN_DOC
! Extrapolated energy, using E_var = f(PT2) where PT2=0
END_DOC
! integer :: i
extrapolated_energy = 0.D0
END_PROVIDER
subroutine get_extrapolated_energy(Niter,ept2,pt1,extrap_energy)
implicit none
integer, intent(in) :: Niter
double precision, intent(in) :: ept2(Niter),pt1(Niter),extrap_energy(Niter)
call extrapolate_data(Niter,ept2,pt1,extrap_energy)
end
subroutine save_iterations(e_, pt2_,n_)
implicit none
BEGIN_DOC
! Update the energy in the EZFIO file.
END_DOC
integer, intent(in) :: n_
double precision, intent(in) :: e_(N_states), pt2_(N_states)
integer :: i
if (N_iter == 101) then
do i=2,N_iter-1
energy_iterations(1:N_states,N_iter-1) = energy_iterations(1:N_states,N_iter)
pt2_iterations(1:N_states,N_iter-1) = pt2_iterations(1:N_states,N_iter)
enddo
N_iter = N_iter-1
TOUCH N_iter
endif
energy_iterations(1:N_states,N_iter) = e_(1:N_states)
pt2_iterations(1:N_states,N_iter) = pt2_(1:N_states)
n_det_iterations(N_iter) = n_
call ezfio_set_iterations_N_iter(N_iter)
call ezfio_set_iterations_energy_iterations(energy_iterations)
call ezfio_set_iterations_pt2_iterations(pt2_iterations)
call ezfio_set_iterations_n_det_iterations(n_det_iterations)
end