From 02e7606d8955d30801be286bae3d80c4f863762c Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 10 Nov 2020 10:37:48 -0800 Subject: [PATCH] fixes: restricted angle span and switch to task dft [ci skip] --- contrib/python/hcn.nw | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/contrib/python/hcn.nw b/contrib/python/hcn.nw index 156a47914d..12de354f92 100644 --- a/contrib/python/hcn.nw +++ b/contrib/python/hcn.nw @@ -15,8 +15,8 @@ end print none -scf; print none; end -driver; print low; end +dft; sym off;adapt off; print none; xc hfexch ;end +driver; maxiter 99; trust 0.15;print low; end python from __future__ import print_function @@ -64,18 +64,18 @@ python cndata = [] chdata = [] nhdata = [] - for i in range(-10,11): + for i in range(5,13): try: os.remove('/tmp/hcn.drv.hess') except: pass angle = 18.0*i input_parse(geometry % (cn, ch, angle)) - (energy, gradient) = task_optimize('scf') + (energy, gradient) = task_optimize('dft') cn = bond_length(1,2) nh = bond_length(2,3) ch = bond_length(1,3) - print(' angle=%6.1f => cn=%5.3f ch=%5.3f nh=%5.3f energy=%10.6f ' % \ + print(' ANGLE=%6.1f => CN=%5.3f CH=%5.3f NH=%5.3f ENERGY=%10.6f ' % \ (angle,cn,ch,nh,energy)) angle = angle + 180 edata = edata + [[angle,energy]] @@ -88,7 +88,8 @@ python Gnuplot.Data(chdata,title='CH'),\ Gnuplot.Data(nhdata,title='NH')) """ - time.sleep(90) + print(' Done!') + time.sleep(20) end task python