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