From 231ebdfb102520e30ee222d4a1dbc064518cb767 Mon Sep 17 00:00:00 2001 From: Jeff Hammond Date: Mon, 16 Mar 2009 03:49:57 +0000 Subject: [PATCH] Need more decimals for big molecules (ANEPPS). --- src/tce/ccsd_qr_beta.F | 2 +- src/tce/tce_energy.F | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/tce/ccsd_qr_beta.F b/src/tce/ccsd_qr_beta.F index 645f0bf877..529619f0ef 100644 --- a/src/tce/ccsd_qr_beta.F +++ b/src/tce/ccsd_qr_beta.F @@ -880,7 +880,7 @@ c 4 'are surely wrong.',/) 9440 format(1x,A3,' axis ( ',A4,'symmetry)') 9502 format(1x,'-----------------------------------------------') - 9503 format(1x,'beta(',a1,',',a1,',',a1,') = ',f13.7,a) + 9503 format(1x,'beta(',a1,',',a1,',',a1,') = ',f18.9,a) 9504 format(1x,'Static Hyperpolarizability') 9505 format(1x,'Second Harmonic Generation (SHG)') 9506 format(1x,'Optical Rectification (OR)') diff --git a/src/tce/tce_energy.F b/src/tce/tce_energy.F index ee6c67aea5..1693fced89 100644 --- a/src/tce/tce_energy.F +++ b/src/tce/tce_energy.F @@ -1,6 +1,6 @@ logical function tce_energy(rtdb,excitedfragment) c -c $Id: tce_energy.F,v 1.163 2009-03-05 23:49:21 d3p975 Exp $ +c $Id: tce_energy.F,v 1.164 2009-03-16 03:49:57 jhammond Exp $ c implicit none #include "mafdecls.fh" @@ -8856,7 +8856,7 @@ c xxx, xxy, xxz, yyx, xyz, zzx, yyy, zzy, zzz 9501 format(/,1x,A,' hyperpolarizability / au ') c Use 9431 for frequency 9502 format(1x,'-----------------------------------------------') - 9503 format(1x,'beta(',a1,',',a1,',',a1,') = ',f13.7,a) + 9503 format(1x,'beta(',a1,',',a1,',',a1,') = ',f18.9,a) 9504 format(1x,'Static Hyperpolarizability') 9505 format(1x,'Second Harmonic Generation (SHG)') 9506 format(1x,'Optical Rectification (OR)')