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90 lines
3.5 KiB
TeX
90 lines
3.5 KiB
TeX
%
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% $Id$
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%
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\label{sec:scfgrad}
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The input for this directive allows the user to adjust the print control
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for the SCF, UHF, ROHF, MCSCF and MP2 gradients. The
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form of the directive is as follows:
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% RJH removed
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% [chkpt <integer minutes>]
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% [restart]
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\begin{verbatim}
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GRADIENTS
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[print || noprint] ...
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END
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\end{verbatim}
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%The directive contains two keywords, \verb+chkpt+ and \verb+restart+,
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%that are related to the creation of the gradients. The keyword
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%\verb+chkpt+ allows the user to specify a time interval at which the
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%current values for the forces that make up the gradient are saved, for
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%access by a later calculation. The time interval is specified in the
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%integer variable \verb+minutes+, and defines the number of minutes of
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%elapsed wall-clock time since the start of the calculation when the
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%gradient is written to the runtime database.
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%RJH: No default chkpt value? What happens if this is not specified?--fmr.
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% \section{CHKPT}
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% This keyword is used to specify a time interval after which a
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% checkpoint for later restart is created. After \verb+minutes+
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% minutes of walltime the forces are written to the runtime database.
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% \section{RESTART}
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%Specifying the keyword \verb+restart+ allows the user to restart a calculation
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%using the gradient from a previous calculation that may have
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%aborted for some reason (This implies, of course, that the previous
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%calculation employed the keyword \verb+chkpt+ with a value specified for
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%the variable \verb+minutes+, which allowed the calculation to write out the
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%gradient before failing). The keyword \verb+restart+ allows the partially
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%calculated forces from the previous calculation to be used as the starting
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%point for the new calculation. If the gradient was not saved previously,
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%however, this keyword has no effect, and the gradients are automatically
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%recalculated from zero.
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% This keyword tells the program that this is a restart of an aborted
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% gradient calculation. The partially calculated forces are taken from
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% the database of the previous run. If they are not present, the
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% keyword is ignored and a complete calculation of the gradients is started.
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% This also works within a geometry optimization. Once a gradient
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%calculation has completed, restart information is automatically
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%deleted
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%so that subsequent gradient
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% calculations are not treated as restarts.
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%RJH: I don't get the significance of this paragraph. Elaborate on it?
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%Is it saying that gradient calculations can be saved and restarted even
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%if you are in the middle of a geometry optimization? But once a
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%gradient is completely calculated, the data that got you there is
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%erased, even if you do have a chkpt directive statement?--fmr.
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% \section{PRINT, NOPRINT}
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The complementary keyword pair \verb+print+ and \verb+noprint+ allows
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the user some additional control on the information that can be
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included in the print output from the SCF calculation. Currently,
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only a few items can be explicitly invoked via print control. These
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are as follows:
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% Currently only some print control is available.
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\begin{table}[htbp]
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\begin{center}
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\begin{tabular}{lcc}
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{\bf Name} & {\bf Print Level} & {\bf Description} \\
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``information'' & low & calculation info\\
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``geometry'' & high & geometry information\\
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``basis'' & high & basis set(s) used\\
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``forces'' & low & details of force components\\
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``timing'' & default & timing for each phase\\
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\end{tabular}
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\end{center}
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\caption{Gradient Print Control Specifications}
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\end{table}
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