mirror of https://gitlab.com/QEF/q-e.git
95 lines
2.7 KiB
Modula-2
95 lines
2.7 KiB
Modula-2
input_description -distribution {Quantum Espresso} -package PWscf -program importexport_binary.x {
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toc {}
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intro {
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@b {Purpose of importexport_binary.x:}
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convert the binary file for the charge density (and
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for the spin polarization) from the native binary
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format, that is not machine-independent, to a text-only
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XML format ("export" phase), and import it back to
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binary for restarting.
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@b {Structure of the input data:}
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============================
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@b &INPUTPP
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prefix = '...'
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...
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@b /
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}
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namelist INPUTPP {
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var prefix -type CHARACTER {
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default { 'pwscf' }
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info {
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prefix of input file produced by pw.x
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(wavefunctions are not needed)
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}
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}
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var outdir -type CHARACTER {
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info {
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directory containing the input data, i.e. the same as in pw.x }
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default {
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value of the @tt ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise }
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}
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var direction -type CHARACTER {
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options {
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info {
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Selects the direction:
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}
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opt -val 'export' {
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for converting the charge density from the
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native binary format to text XML format
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}
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opt -val 'import' {
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for converting a previously exported folder
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from text XML format to binary format
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}
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}
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default { 'export' }
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}
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var newoutdir -type CHARACTER {
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info {
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directory into which the export data is going to be
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generated; after the 'import' phase, it can be then used as
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the outdir to restart for instance a pw.x NSCF calculation }
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default {
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@tt './import' if the direction is @tt 'import',
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@br @tt './export' if the direction is @tt 'export'
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}
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}
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}
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section -title Notes {
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subsection -title {Important !} {
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text {
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The utility will also expect to find, and copy, the
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outdir/data-file.xml and the *.UPF pseudopotential files in the
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@ref prefix.save subdirectory, and will copy them from the outdir
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to the newoutdir. It will then convert the charge density and
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spin polarization files in the correct format. Other files,
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in particular wavefunctions and the band structure (files
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eigenvals.xml in the K????? subfolder) are ignored and not
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copied.
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If you need also these files, please copy them by hand (they
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are anyway already in text XML format).
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Note that while a NSCF calculation does not need the
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band structure files, many other codes (in particular the
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post-processing ones) may need them.
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}
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}
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}
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}
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