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Fix CSF

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This commit is contained in:
Anthony Scemama 2022-02-07 10:58:57 +01:00
parent 27ef2ff39f
commit 753399f40c
1 changed files with 7 additions and 6 deletions
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13
src/csf/conversion.irp.f
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@ -63,13 +63,14 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
if (psi_configuration(k,1,i) == 0_bit_kind) cycle if (psi_configuration(k,1,i) == 0_bit_kind) cycle
s = s + popcnt(psi_configuration(k,1,i)) s = s + popcnt(psi_configuration(k,1,i))
enddo enddo
! Test 1
if(iand(MS,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)))) bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
endif
! ! Test 1
! if(iand(MS,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 ! perhaps blocking with CFGs of same seniority
! can be more efficient ! can be more efficient