mirror of https://gitlab.com/scemama/eplf
83 lines
2.9 KiB
Plaintext
83 lines
2.9 KiB
Plaintext
The @exe code is able to compute the following functions on a regular three-dimensional
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grid:
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@itemize
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@item The electron pair localization function (EPLF)
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@item The electron localization function (ELF)
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@item The electron density
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@end itemize
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The gradients, the norm of the gradient and the laplacian of any of these
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three functions can also be requested. Note that the ELF can only be calculated
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for a single Slater determinant.
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@section Using the provided interface
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The @file{eplf_edit.py} script allows to modify easily the conditions of the calculation:
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the choice of the functions to compute, the dimension of the grid, etc.
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Running the following command
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@example
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eplf_edit.py test.out.ezfio
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@end example
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opens an input file in your default editor (defined by the @code{$EDITOR}
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environment variable). Lines starting with a @code{#} character are commented.
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The input file is separated in three sections.
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@subsection The Computation section
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If you are in a parallel environment, the first line of this section is
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@example
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nproc = 0
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@end example
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which defines the number of processors to use. If @code{nproc} is chosen equal to 0,
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then the batch queuing system may choose itself the proper number of processors.
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Otherwise, specify the number of processors you want to use.
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Then, all the computable functions appear, preceded by empty parentheses. Put an
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@code{X} between the parentheses for the functions you want to compute, for example
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@example
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(X) elf
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( ) density
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(X) eplf
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@end example
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@subsection The Edit section
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You can edit the nuclear coordinates and/or the parameters of the grid by
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un-commenting the @code{edit(geometry)} or @code{edit(grid_parameters)}
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statements.
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When you save and quit the current input file, a new file will be open containing
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the parameters to edit. In the case of the grid parameters, as there is some redundance
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between the possible inputs quantities, the @code{Default} keyword can be used to
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replace the (x,y,z) specification.
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@example
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###########################
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# Grid : test.out.ezfio
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###########################
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# Number of points along x, y, z
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40 40 40
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# Coordinates of the origin (x,y,z)
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-3.000000 -4.744648 -5.322027
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# Coordinates of the opposite point (x,y,z)
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Default
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# Step sizes (x,y,z)
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Default
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@end example
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@subsection The Clear section
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All the previously calculated grids are saved in the @ezfio database.
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If the grid parameters are changed, these grids are inconsistent.
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Therefore, it may be necessary to clear the previously calculated grids.
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This can be realized by un-commenting the @code{clear(*)} statements.
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The @code{clear(all)} statement clears all the grids, and also the grid
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parameters.
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@subsection Saving the input data
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When the editor is closed, after saving the file, all the input data is
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saved into the EZFIO database. It can be modified later by running again
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the @file{eplf_edit.py} script. A shell script @file{run_test.out.ezfio.sh}
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is automatically created to launch the calculation.
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