mirror of https://gitlab.com/QEF/q-e.git
132 lines
4.0 KiB
XML
132 lines
4.0 KiB
XML
<?xml version="1.0" encoding="ISO-8859-1"?>
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<?xml-stylesheet type="text/xsl" href="input_xx.xsl"?>
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<!-- FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST -->
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<input_description distribution="Quantum Espresso" package="turboEELS" program="turbo_eels.x" >
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<toc>
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</toc>
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<intro>
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Input data format: { } = optional, [ ] = it depends.
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All quantities whose dimensions are not explicitly specified are in
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RYDBERG ATOMIC UNITS
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BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
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Comment lines in namelists can be introduced by a "!", exactly as in
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fortran code. Comments lines in ``cards'' can be introduced by
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either a "!" or a "#" character in the first position of a line.
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Structure of the input data:
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===============================================================================
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&lr_input
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...
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/
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&lr_control
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...
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/
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</intro>
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<namelist name="lr_input" >
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<label> This namelist is always needed !
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</label>
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<var name="prefix" type="CHARACTER" >
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<default> 'pwscf'
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</default>
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<info>
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Sets the prefix for generated and read files. The files
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generated by the ground state pw.x run must have this
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same prefix.
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</info>
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</var>
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<var name="outdir" type="CHARACTER" >
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<default> './'
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</default>
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<info>
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The directory that contains the run critical files, which
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include the files generated by ground state pw.x run.
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</info>
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</var>
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<var name="restart" type="LOGICAL" >
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<default> .false.
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</default>
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<info>
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When set to .true., turbo_eels.x will attempt to restart
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from a previous interrupted calculation. (see restart_step
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variable).
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Beware, if set to .false. turbo_eels.x will OVERWRITE any
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previous runs.
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</info>
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</var>
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<var name="restart_step" type="INTEGER" >
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<default> itermax
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</default>
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<info>
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The code writes restart files every restart_step iterations.
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Restart files are automatically written at the end of
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itermax Lanczos steps.
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</info>
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</var>
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<var name="lr_verbosity" type="INTEGER" >
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<default> 1
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</default>
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<info>
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This integer variable controls the amount of information
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written to standard output.
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</info>
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</var>
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<var name="disk_io" type="CHARACTER" >
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<default> 'default'
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</default>
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<info>
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Fine control of disk usage. Currently only 'reduced' is
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supported where no restart files are written, apart from
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the 'default' mode.
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</info>
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</var>
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</namelist>
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<namelist name="lr_control" >
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<var name="itermax" type="INTEGER" >
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<default> 500
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</default>
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<info>
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Number of Lanczos iterations to be performed.
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</info>
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</var>
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<var name="pseudo_hermitian" type="LOGICAL" >
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<default> .true.
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</default>
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<info>
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When set to .true. the pseudo-Hermitian Lanczos
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algorithm is used. When set to .false. the
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non-Hermitian Lanczos biorthogonalization algorithm
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is used (which is two times slower).
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</info>
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</var>
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<var name="approximation" type="CHARACTER" >
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<default> 'TDDFT'
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</default>
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<info>
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A string describing a level of theory:
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'TDDFT' - Time-Dependent Local Density Approximation or
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Time-Dependent Generalized Gradient Approximation
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(depending on the XC functional),
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'IPA' - Independent Particle Approximation,
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'RPA_with_CLFE' - Random Phase Approximation with
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Crystal Local Field Effects.
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</info>
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</var>
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<var name="qi" type="INTEGER" >
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<default> 1.0
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</default>
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<info>
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The values of the transferred momentum
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in Cartesian coordinates (i=1,2,3)
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in units of 2pi/a0 (a0 = lattice parameter).
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It must be specified as q1, q2, q3.
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</info>
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</var>
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</namelist>
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</input_description>
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