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<?xml version="1.0" encoding="ISO-8859-1"?>
<?xml-stylesheet type="text/xsl" href="input_xx.xsl"?>
<!-- FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST -->
<input_description distribution="Quantum Espresso" package="turboTDDFPT" program="turbo_spectrum.x" >
<toc>
</toc>
<intro>
Input data format: { } = optional, [ ] = it depends.
All quantities whose dimensions are not explicitly specified are in
RYDBERG ATOMIC UNITS
BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
Comment lines in namelists can be introduced by a "!", exactly as in
fortran code. Comments lines in ``cards'' can be introduced by
either a "!" or a "#" character in the first position of a line.
Structure of the input data:
===============================================================================
&lr_input
...
/
</intro>
<namelist name="lr_input" >
<label> This namelist is always needed !
</label>
<var name="prefix" type="CHARACTER" >
<default> 'pwscf'
</default>
<info>
Sets the prefix for generated and read files. The files
generated by the ground state pw.x run should have this
same prefix.
</info>
</var>
<var name="outdir" type="CHARACTER" >
<default> './'
</default>
<info>
The directory that contains the run critical files, which
include the files generated by ground state pw.x run.
</info>
</var>
<var name="verbosity" type="INTEGER" >
<default> 1
</default>
<info>
This integer variable controls the amount of information
written to standard output.
</info>
</var>
<var name="itermax0" type="INTEGER" >
<default> 500
</default>
<info>
Number of Lanczos coefficients to be read from the file.
</info>
</var>
<var name="itermax" type="INTEGER" >
<default> 500
</default>
<info>
The total number of Lanczos coefficients that will be
considered in the calculation of the polarizability/absorption
coefficient. If itermax > itermax0, the Lanczos coefficients
in between itermax0+1 and itermax will be extrapolated.
</info>
</var>
<var name="extrapolation" type="CHARACTER" >
<default> 'no'
</default>
<info>
Sets the extrapolation scheme. 'osc'= biconstant extrapolation,
'constant'=constant extrapolation and 'no'=no extrapolation.
</info>
</var>
<var name="epsil" type="REAL" >
<default> 0.02
</default>
<info>
The broadening/damping term (in Rydberg units).
</info>
</var>
<var name="units" type="INTEGER" >
<default> 0
</default>
<info>
The unit system used for the output and the start, end and increment
input parameters.
0 = Rydbergs, 1 = Electron volts and 2 = Nanometres per electron volts.
</info>
</var>
<var name="start" type="REAL" >
<default> 0.0
</default>
<info>
The polarizability and the absorption coefficient are computed
starting from this value. In units set by the units variable.
</info>
</var>
<var name="end" type="REAL" >
<default> 2.5
</default>
<info>
The polarizability and the absorption coefficient are computed
up to this value. In units set by the units variable.
</info>
</var>
<var name="increment" type="REAL" >
<default> 0.001
</default>
<info>
Incremental step used to define the mesh between start and end.
In units set by the units variable.
</info>
</var>
<var name="ipol" type="INTEGER" >
<default> 1
</default>
<info>
An integer variable that determines which element of the
dynamical polarizability will be computed:
1 -> alpha_xx(omega), 2 -> alpha_yy(omega), and
3 -> alpha_zz(omega). When set to 4, three Lanczos chains
are sequentially performed and the full polarizability
tensor and the absorption coefficient are computed.
</info>
</var>
<var name="eels" type="LOGICAL" >
<default> .false.
</default>
<info>
Must be set to .true. for EELS. EELS-specific operations
will be performed.
</info>
</var>
<var name="td" type="CHARACTER" >
<default> 'lanczos'
</default>
<info>
When set to 'lanczos', a calculation of the spectrum is
performed using the Lanczos coefficients.
When set to 'davidson' or 'david', a calculation of the
spectrum is performed using the eigenvalues computed
using the Davidson algorithm. See the variable 'eign_file'.
</info>
</var>
<var name="eign_file" type="CHARACTER" >
<default> 'pwscf.eigen'
</default>
<info>
The name of the file produced by the turbo_davidson.x code,
in which are written the eigenvalues.
</info>
</var>
</namelist>
</input_description>
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