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Fix CSF

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Anthony Scemama 2022-02-07 11:02:54 +01:00
parent 753399f40c
commit 64d80fd273
1 changed files with 8 additions and 8 deletions
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16
src/csf/conversion.irp.f
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@ -58,19 +58,19 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
enddo enddo
enddo enddo
s = 0 s = 0 ! s == total number of SOMOs
do k=1,N_int do k=1,N_int
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
bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
! ! Test 1 bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
! if(iand(MS,1) .EQ. 0) then
! bfIcfg = max(1,nint((binom(s,s/2)-binom(s,s/2+1)))) if(iand(s,1) .EQ. 0) then
! else bfIcfg = max(1,nint((binom(s,s/2)-binom(s,(s/2)+1))))
! bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1)))) else
! endif 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