From 1eb1e49b609d34ac1a8ee5e95ac3408e71fa0fec Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Tue, 22 May 2018 15:37:59 -0500 Subject: [PATCH] change 1->2 for beta electron part of cas bitmask --- src/Bitmask/bitmasks.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Bitmask/bitmasks.irp.f b/src/Bitmask/bitmasks.irp.f index 4eac3e0a..efb39119 100644 --- a/src/Bitmask/bitmasks.irp.f +++ b/src/Bitmask/bitmasks.irp.f @@ -559,7 +559,7 @@ END_PROVIDER n_core_inact_act_orb = 0 do i = 1, N_int reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1)) - reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,1,1)) + reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,2,1)) n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1)) enddo END_PROVIDER