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Need more decimals for big molecules (ANEPPS).

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This commit is contained in:
Jeff Hammond 2009-03-16 03:49:57 +00:00
parent 9f9bd770ee
commit 231ebdfb10
2 changed files with 3 additions and 3 deletions
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2
src/tce/ccsd_qr_beta.F
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@ -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)')

4
src/tce/tce_energy.F
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@ -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)')