diff --git a/external/qp2-dependencies b/external/qp2-dependencies index bc856147..90ee61f5 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92 +Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0 diff --git a/src/csf/conversion.irp.f b/src/csf/conversion.irp.f index 1ab5ccaa..75f6e539 100644 --- a/src/csf/conversion.irp.f +++ b/src/csf/conversion.irp.f @@ -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