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Fixing CSF

This commit is contained in:
Anthony Scemama 2022-02-07 23:34:09 +01:00
parent 64d80fd273
commit 7770e4df58
2 changed files with 6 additions and 6 deletions
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10
src/csf/conversion.irp.f
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@ -66,11 +66,11 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
if(iand(s,1) .EQ. 0) then
bfIcfg = max(1,nint((binom(s,s/2)-binom(s,(s/2)+1))))
else
bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
endif
! if(iand(s,1) .EQ. 0) then
! bfIcfg = max(1,nint((binom(s,s/2)-binom(s,(s/2)+1))))
! else
! bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
! endif
! perhaps blocking with CFGs of same seniority
! can be more efficient

2
src/utils/set_multiple_levels_omp.irp.f
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@ -8,7 +8,7 @@ subroutine set_multiple_levels_omp(activate)
logical, intent(in) :: activate
if (activate) then
call omp_set_max_active_levels(5)
call omp_set_max_active_levels(3)
IRP_IF SET_NESTED
call omp_set_nested(.True.)