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Improved selection dynamic weights

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This commit is contained in:
Anthony Scemama 2020-04-22 01:56:00 +02:00
parent 27369e5df8
commit f382a275a7
1 changed files with 4 additions and 4 deletions
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8
src/cipsi/selection.irp.f
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@ -32,7 +32,7 @@ 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, save :: i_iter=0
integer, parameter :: i_itermax = 3 integer, parameter :: i_itermax = 1
double precision, allocatable, save :: memo_variance(:,:), memo_pt2(:,:) double precision, allocatable, save :: memo_variance(:,:), memo_pt2(:,:)
if (i_iter == 0) then if (i_iter == 0) then
@ -46,7 +46,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
i_iter = 1 i_iter = 1
endif endif
dt = 4.d0 dt = 0.5d0
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))
@ -58,7 +58,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
element = min(1.5d0 , element) element = min(1.5d0 , element)
element = max(0.5d0 , element) element = max(0.5d0 , element)
memo_pt2(k,i_iter) = element memo_pt2(k,i_iter) = element
pt2_match_weight(k) = product(memo_pt2(k,:)) pt2_match_weight(k) *= product(memo_pt2(k,:))
enddo enddo
avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
@ -67,7 +67,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
element = min(1.5d0 , element) element = min(1.5d0 , element)
element = max(0.5d0 , element) element = max(0.5d0 , element)
memo_variance(k,i_iter) = element memo_variance(k,i_iter) = element
variance_match_weight(k) = product(memo_variance(k,:)) variance_match_weight(k) *= product(memo_variance(k,:))
enddo enddo
threshold_davidson_pt2 = min(1.d-6, & threshold_davidson_pt2 = min(1.d-6, &