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fixes: restricted angle span and switch to task dft [ci skip]

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edoapra 2020-11-10 10:37:48 -08:00
parent 1e3b286926
commit 02e7606d89
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1 changed files with 7 additions and 6 deletions
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13
contrib/python/hcn.nw
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@ -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