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Reduced deterministic set in pt2 stoch

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This commit is contained in:
Anthony Scemama 2017-05-05 15:24:04 +02:00
parent 49b413f486
commit 78fe5aeda6
1 changed files with 2 additions and 1 deletions
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plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -543,12 +543,13 @@ end subroutine
comb_step = 1d0/dfloat(comb_teeth) comb_step = 1d0/dfloat(comb_teeth)
first_det_of_comb = 1 first_det_of_comb = 1
do i=1,N_det_generators do i=1,N_det_generators
if(pt2_weight(i)/norm_left < comb_step*.25d0) then if(pt2_weight(i)/norm_left < comb_step) then
first_det_of_comb = i first_det_of_comb = i
exit exit
end if end if
norm_left -= pt2_weight(i) norm_left -= pt2_weight(i)
end do end do
call write_int(6, first_det_of_comb-1, 'Size of deterministic set')
comb_step = (1d0 - pt2_cweight(first_det_of_comb-1)) * comb_step comb_step = (1d0 - pt2_cweight(first_det_of_comb-1)) * comb_step