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Merge pull request #188 from v1j4y/n_csf_fix

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Trying to fix n_CSF
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Anthony Scemama 2022-02-08 00:03:21 +01:00 committed by GitHub
commit 95638079d7
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2 changed files with 6 additions and 8 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92
Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0

12
src/csf/conversion.irp.f
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@ -64,13 +64,11 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
s = s + popcnt(psi_configuration(k,1,i))
enddo
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