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Modified weighted selection for exp

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This commit is contained in:
Anthony Scemama 2019-06-04 18:12:55 +02:00
parent f514ba0acd
commit 04ca07a540
2 changed files with 14 additions and 3 deletions
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16
src/cipsi/selection.irp.f
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@ -28,22 +28,32 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
double precision, intent(in) :: variance(N_st)
double precision, intent(in) :: norm(N_st)
double precision :: avg, rpt2(N_st)
double precision :: avg, rpt2(N_st), element, dt, x
integer :: k
dt = 2.d0 * selection_factor
do k=1,N_st
rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo
avg = sum(rpt2(1:N_st)) / dble(N_st)
do k=1,N_st
pt2_match_weight(k) *= (rpt2(k)/avg)**2
element = exp(dt*(rpt2(k)/avg -1.d0))
element = max(0.8d0, element)
element = min(1.2d0 , element)
pt2_match_weight(k) *= element
enddo
avg = sum(variance(1:N_st)) / dble(N_st)
do k=1,N_st
variance_match_weight(k) *= (variance(k)/avg)**2
element = exp(dt*(variance(k)/avg -1.d0))
element = max(0.8d0, element)
element = min(1.2d0 , element)
variance_match_weight(k) *= element
enddo
print *, "rPT2-weights:", real(pt2_match_weight(:),4)
print *, "Variance-weights:", real(variance_match_weight(:),4)
SOFT_TOUCH pt2_match_weight variance_match_weight
end

1
src/cipsi/zmq_selection.irp.f
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@ -23,6 +23,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order selection_weight pseudo_sym
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
integer, external :: zmq_put_psi