From cea311077c3081009aaa76e788769a1a700a65f1 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Fri, 3 Apr 2020 10:24:06 -0500 Subject: [PATCH] more information printed in case of error --- src/determinants/slater_rules.irp.f | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/src/determinants/slater_rules.irp.f b/src/determinants/slater_rules.irp.f index a4fc267a..e9b9aca9 100644 --- a/src/determinants/slater_rules.irp.f +++ b/src/determinants/slater_rules.irp.f @@ -2456,6 +2456,9 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij) kp1 = (exc(1,2,1)-1)/mo_num_per_kpt+1 if(kp1.ne.kh2) then print*,'problem with hij kpts: ',irp_here + print*,is_allowed + print*,exc(1,1,1),exc(1,1,2),exc(1,2,1),exc(1,2,2) + print*,ih1,kh1,ih2,kh2,ip1,kp1 stop -4 endif hij = phase * big_array_exchange_integrals_kpts(ih1,kh1,ih2,ip1,kp1) @@ -2469,7 +2472,10 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij) kp2 = (exc(1,2,2)-1)/mo_num_per_kpt+1 if(kp2.ne.kh1) then print*,'problem with hij kpts: ',irp_here - stop -4 + print*,is_allowed + print*,exc(1,1,1),exc(1,1,2),exc(1,2,1),exc(1,2,2) + print*,ip1,kp1,ip2,kp2,ih1,kh1 + stop -5 endif hij = phase * big_array_exchange_integrals_kpts(ip1,kp1,ih1,ip2,kp2) !hij = phase * big_array_exchange_integrals_complex(exc(1,2,1),exc(1,1,1),exc(1,2,2))