66 lines
1.8 KiB
Fortran
66 lines
1.8 KiB
Fortran
BEGIN_PROVIDER [ integer, N_iter ]
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implicit none
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BEGIN_DOC
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! Number of CIPSI iterations
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END_DOC
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N_iter = 0
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_iter_max ]
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implicit none
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BEGIN_DOC
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! Max number of iterations for extrapolations
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END_DOC
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N_iter_max = 8
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, energy_iterations , (n_states,N_iter_max) ]
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&BEGIN_PROVIDER [ double precision, pt2_iterations , (n_states,N_iter_max) ]
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&BEGIN_PROVIDER [ double precision, extrapolated_energy, (N_iter_max,N_states) ]
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implicit none
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BEGIN_DOC
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! The energy at each iteration for the extrapolations
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END_DOC
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energy_iterations = 0.d0
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pt2_iterations = 0.d0
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extrapolated_energy = 0.d0
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END_PROVIDER
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subroutine increment_n_iter(e, pt2_data)
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use selection_types
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implicit none
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BEGIN_DOC
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! Does what is necessary to increment n_iter
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END_DOC
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double precision, intent(in) :: e(*)
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type(pt2_type), intent(in) :: pt2_data
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integer :: k, i
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if (N_det < N_states) return
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if (N_iter < N_iter_max) then
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N_iter += 1
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else
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do k=2,N_iter
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energy_iterations(1:N_states,k-1) = energy_iterations(1:N_states,k)
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pt2_iterations(1:N_states,k-1) = pt2_iterations(1:N_states,k)
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enddo
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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_data % rpt2(1:N_states)
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if (N_iter < 2) then
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extrapolated_energy(1,:) = energy_iterations(:,1) + pt2_iterations(:,1)
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extrapolated_energy(2,:) = energy_iterations(:,2) + pt2_iterations(:,2)
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else
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do i=1,N_states
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call extrapolate_data(N_iter, &
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energy_iterations(i,1:N_iter), &
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pt2_iterations(i,1:N_iter), &
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extrapolated_energy(1:N_iter,i))
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enddo
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endif
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end
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