From 28fd8705a46556e5d807bbdb0cdbe16b56f02148 Mon Sep 17 00:00:00 2001 From: Karol Kowalski Date: Wed, 10 Oct 2018 20:59:21 -0700 Subject: [PATCH] Additional information about active orbitals and active electrons --- src/tce/tce_init.F | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/src/tce/tce_init.F b/src/tce/tce_init.F index 3a038e0b1d..64d9533143 100644 --- a/src/tce/tce_init.F +++ b/src/tce/tce_init.F @@ -804,6 +804,15 @@ c defaults: q_ele_a=2 q_ele_b=2 c yaml q_ele_a & q_ele_b (number of alhpa and beta electrons) c yaml n_electrons = q_ele_a + q_ele_b c yaml n_orbitals = q_orb +c printing infromation about quantum system + if(nodezero) then + write(6,*)'------------------------------------' + write(6,2010) q_orb + write(6,2011) q_ele_a + write(6,2012) q_ele_b + write(6,*)'------------------------------------' + call util_flush(6) + endif c cQfreezeing c corefreezing @@ -1509,6 +1518,9 @@ c ccsd_act/eomccsd_act endif endif if (nodezero) call util_flush(LuOut) + 2010 format(3x,' Number of active orbitals',2x,i5) + 2011 format(3x,' Number of active alpha electrons',2x,i5) + 2012 format(3x,' Number of active beta electrons ',2x,i5) 9200 format(3x,' Number of processors :',2x,i4) 9000 format(3x,' Calculation type : ',a) 9230 format(3x,'Perturbative correction : ',a)