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More efficient multi-state selection

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This commit is contained in:
Anthony Scemama 2019-06-08 15:14:57 +02:00
parent 4c5759fe6f
commit c7dedf49ed
1 changed files with 25 additions and 5 deletions
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30
src/cipsi/selection.irp.f
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@ -30,8 +30,22 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
double precision :: avg, rpt2(N_st), element, dt, x double precision :: avg, rpt2(N_st), element, dt, x
integer :: k integer :: k
integer, save :: i_iter=0
integer, parameter :: i_itermax = 3
double precision, allocatable, save :: memo_variance(:,:), memo_pt2(:,:)
dt = n_iter * selection_factor if (i_iter == 0) then
allocate(memo_variance(N_st,i_itermax), memo_pt2(N_st,i_itermax))
memo_pt2(:,:) = 1.d0
memo_variance(:,:) = 1.d0
endif
i_iter = i_iter+1
if (i_iter > i_itermax) then
i_iter = 1
endif
dt = 4.d0
do k=1,N_st do k=1,N_st
rpt2(k) = pt2(k)/(1.d0 + norm(k)) rpt2(k) = pt2(k)/(1.d0 + norm(k))
@ -40,17 +54,23 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
avg = sum(rpt2(1:N_st)) / dble(N_st) avg = sum(rpt2(1:N_st)) / dble(N_st)
do k=1,N_st do k=1,N_st
element = exp(dt*(rpt2(k)/avg -1.d0)) element = exp(dt*(rpt2(k)/avg -1.d0))
element = min(1.2d0 , element) element = min(1.5d0 , element)
pt2_match_weight(k) *= element element = max(0.5d0 , element)
memo_pt2(k,i_iter) = element
pt2_match_weight(k) = product(memo_pt2(k,:))
enddo enddo
avg = sum(variance(1:N_st)) / dble(N_st) avg = sum(variance(1:N_st)) / dble(N_st)
do k=1,N_st do k=1,N_st
element = exp(dt*(variance(k)/avg -1.d0)) element = exp(dt*(variance(k)/avg -1.d0))
element = min(1.2d0 , element) element = min(1.5d0 , element)
variance_match_weight(k) *= element element = max(0.5d0 , element)
memo_variance(k,i_iter) = element
variance_match_weight(k) = product(memo_variance(k,:))
enddo enddo
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
print *, '# var weight ', real(variance_match_weight(:),4)
SOFT_TOUCH pt2_match_weight variance_match_weight SOFT_TOUCH pt2_match_weight variance_match_weight
end end