A few small changes.

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Theresa Windus 2000-11-28 19:04:28 +00:00
parent 76ae117125
commit 94779ee199

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@ -16,7 +16,7 @@ for a full manual and lots of useful code and resources.
\section{How to input and run a Python program inside NWChem}
A Python program in input into NWChem inside a Python compound directive.
A Python program is input into NWChem inside a Python compound directive.
\begin{verbatim}
python [print|noprint]
...
@ -225,7 +225,7 @@ the above task easier.
return task_energy('scf')
exponent = 0.1
while exponent <= 2.0:
while exponent <= 2.01:
energy = energy_at_exponent(exponent)
if (ga_nodeid() == 0):
print ' exponent = ', exponent, ' energy = ', energy
@ -636,9 +636,9 @@ This indicates that NWChem thinks that a line is less indented than
the first line. If this is not the case then perhaps there is a tab
in your input which NWChem treats as a single space character but
appears to you as more spaces. Try running \verb+untabify+ in Emacs.
It could also be the \verb+END+ directive that terminates the
The problem could also be the \verb+END+ directive that terminates the
\verb+PYTHON+ compound directive --- since Python also has an
\verb+end+ statement then to avoid confusion the \verb+END+ directive
\verb+end+ statement. To avoid confusion the \verb+END+ directive
for NWChem {\em must} be at the start of the line.
\item Your program hangs or deadlocks --- most likely you have a piece