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