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python 3 updates

Edoardo Aprà 2020-03-13 16:01:58 -07:00
parent 784a913b29
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Python.md

@ -262,39 +262,38 @@ task
easier.
### Scan using the BSSE counterpoise corrected energy
```
basis spherical
Ne library cc-pvdz; BqNe library Ne cc-pvdz
He library cc-pvdz; BqHe library He cc-pvdz
end
` basis spherical`
`   Ne library cc-pvdz; BqNe library Ne cc-pvdz`
`   He library cc-pvdz; BqHe library He cc-pvdz`
` end`
`  `
` mp2; tight; freeze core atomic; end`
`  `
` print none`
`  `
` python noprint`
`   supermolecule = 'geometry noprint;   Ne 0 0 0;   He 0 0 %f; end\n'`
`   fragment1     = 'geometry noprint;   Ne 0 0 0; BqHe 0 0 %f; end\n'`
`   fragment2     = 'geometry noprint; BqNe 0 0 0;   He 0 0 %f; end\n'`
`  `
`   def energy(geometry):`
`     input_parse(geometry + 'scf; vectors atomic; end\n')`
`     return task_energy('mp2')`
`  `
`   def bsse_energy(z):`
`     return energy(supermolecule % z) - \`
`            energy(fragment1 % z) - \`
`            energy(fragment2 % z)`
`   z = 3.3`
`   while (z < 4.301):`
`     e = bsse_energy(z)`
`     if (ga_nodeid() == 0):`
`       print ' z = %5.2f   energy = %10.7f ' % (z, e)`
`     z = z + 0.1`
` end`
`  `
` task python`
mp2; tight; freeze core atomic; end
print none
python
supermolecule = 'geometry noprint; Ne 0 0 0; He 0 0 %f; end\n'
fragment1 = 'geometry noprint; Ne 0 0 0; BqHe 0 0 %f; end\n'
fragment2 = 'geometry noprint; BqNe 0 0 0; He 0 0 %f; end\n'
def energy(geometry):
input_parse(geometry + 'scf; vectors atomic; end\n')
return task_energy('mp2')
def bsse_energy(z):
return energy(supermolecule % z) - \
energy(fragment1 % z) - \
energy(fragment2 % z)
z = 3.3
while (z < 4.301):
e = bsse_energy(z)
if (ga_nodeid() == 0): print (' z = %5.2f energy = %10.7f ' % (z, e))
z = z + 0.1
end
task python
```
This example scans the He--Ne bond-length from 3.3 to 4.3 and prints out
the BSSE counterpoise corrected MP2 energy.