From 753399f40c329a8764a859bd8f5ae39fd6390fdb Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 7 Feb 2022 10:58:57 +0100 Subject: [PATCH] Fix CSF --- src/csf/conversion.irp.f | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/src/csf/conversion.irp.f b/src/csf/conversion.irp.f index 9f7f4442..7d6a9ca8 100644 --- a/src/csf/conversion.irp.f +++ b/src/csf/conversion.irp.f @@ -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 s = s + popcnt(psi_configuration(k,1,i)) 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)))) - 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 ! can be more efficient