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Fix CSF
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@ -58,19 +58,19 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
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enddo
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enddo
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s = 0
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s = 0 ! s == total number of SOMOs
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do k=1,N_int
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if (psi_configuration(k,1,i) == 0_bit_kind) cycle
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s = s + popcnt(psi_configuration(k,1,i))
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enddo
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bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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! ! Test 1
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! if(iand(MS,1) .EQ. 0) then
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! bfIcfg = max(1,nint((binom(s,s/2)-binom(s,s/2+1))))
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! else
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! bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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! endif
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bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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if(iand(s,1) .EQ. 0) then
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bfIcfg = max(1,nint((binom(s,s/2)-binom(s,(s/2)+1))))
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else
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bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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endif
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! perhaps blocking with CFGs of same seniority
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! can be more efficient
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