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Match PT2 instead of rPT2

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This commit is contained in:
Anthony Scemama 2020-05-15 15:20:54 +02:00
parent c614cb3922
commit 18d8d45cfc
1 changed files with 5 additions and 5 deletions
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src/cipsi/selection.irp.f
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@ -29,7 +29,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
double precision, intent(in) :: variance(N_st) double precision, intent(in) :: variance(N_st)
double precision, intent(in) :: norm(N_st) double precision, intent(in) :: norm(N_st)
double precision :: avg, pt2_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 = 1 integer, parameter :: i_itermax = 1
@ -49,13 +49,13 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
dt = 1.0d0 dt = 1.0d0
do k=1,N_st do k=1,N_st
! PT2 + rPT2 ! rPT2
pt2_rpt2(k) = pt2(k)* (1.d0 + 1.d0/(1.d0 + norm(k))) rpt2(k) = pt2(k)* (1.d0 + 1.d0/(1.d0 + norm(k)))
enddo enddo
avg = sum(pt2_rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero avg = sum(pt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
do k=1,N_st do k=1,N_st
element = exp(dt*(pt2_rpt2(k)/avg -1.d0)) element = exp(dt*(pt2(k)/avg -1.d0))
element = min(2.0d0 , element) element = min(2.0d0 , element)
element = max(0.5d0 , element) element = max(0.5d0 , element)
memo_pt2(k,i_iter) = element memo_pt2(k,i_iter) = element