Python examples in docs need correct indentation to run

[jeffhammond]

The intentation of https://nwchemgit.github.io/Python.html#scan-the-geometry-and-compute-the-energy-and-gradient is wrong and causes the input to run forever.

I think this is the correct indentation:

basis noprint; H library sto-3g; O library sto-3g; end

 python
 print ('   y     z     energy                gradient')
 print (' ----- ----- ---------- ------------------------------------')
 y = 1.2
 while y <= 1.61:
     z = 1.0
     while z <= 1.21:
         input_parse('''
           geometry noprint units atomic
             O 0   0   0
             H 0  %f -%f
             H 0 -%f -%f
           end
         ''' % (y, z, y, z))

         (energy,gradient) = task_gradient('scf')

         print (' %5.2f %5.2f %9.6f' % (y, z, energy)),
         i = 0
         while (i < len(gradient)):
             print ('%5.2f' % gradient[i]),
             i = i + 1
         print ('')
         z = z + 0.1    # MODIFIED
     y = y + 0.1        # MODIFIED
end

print none

task python

I need to figure out how to edit the documentation, which is the main reason I didn't fix this myself.

[jeffhammond]

If we are permitted to use Numpy in such examples, this is better:

basis noprint; H library sto-3g; O library sto-3g; end

python
    import numpy as np
    print ('   y     z     energy                gradient')
    print (' ----- ----- ---------- ------------------------------------')
    for y in np.arange(1.2,1.62,0.1):
        for z in np.arange(1.0,1.22,0.1):
            input_parse('''
              geometry noprint units atomic
                O 0   0   0
                H 0  %f -%f
                H 0 -%f -%f
              end
            ''' % (y, z, y, z))
    
            (energy,gradient) = task_gradient('scf')
    
            print (' %5.2f %5.2f %9.6f' % (y, z, energy)),
            for i in range(len(gradient)):
                print ('%5.2f' % gradient[i]),
            print ('')
end

print none

task python

[edoapra]

I need to figure out how to edit the documentation, which is the main reason I didn't fix this myself.

@jeffhammond
Scroll to the top of https://nwchemgit.github.io/Python.html,
click on the pencil icon to the top right,
this will open the wiki markdown page https://github.com/nwchemgit/nwchem-wiki/edit/master/Python.md

Once you have edited and committed your changes, the wiki source will be transformed to html and pushed to https://nwchemgit.github.io

[edoapra]

If we are permitted to use Numpy in such examples, this is better:

Sure, I would rather see simpler code.

[edoapra]

@jeffhammond I thin we could close this one after nwchemgit/nwchem-wiki@29b1d1c