mirror of https://gitlab.com/QEF/q-e.git
163 lines
6.2 KiB
Plaintext
163 lines
6.2 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: turbo_magnon.x / turboMAGNON / Quantum ESPRESSO (version: 7.3.1)
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------------------------------------------------------------------------
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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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========================================================================
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NAMELIST: &LR_INPUT
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THIS NAMELIST IS ALWAYS NEEDED !
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+--------------------------------------------------------------------
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Variable: prefix
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Type: CHARACTER
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Default: 'pwscf'
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Description: 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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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: CHARACTER
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Default: './'
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Description: 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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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: restart
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Type: LOGICAL
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Default: .false.
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Description: When set to .true., turbo_magnons.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_magnons.x will OVERWRITE any
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previous runs.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: restart_step
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Type: INTEGER
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Default: itermax
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Description: 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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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lr_verbosity
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Type: INTEGER
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Default: 1
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Description: This integer variable controls the amount of information
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written to standard output.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: disk_io
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Type: CHARACTER
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Default: 'default'
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Description: 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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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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========================================================================
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NAMELIST: &LR_CONTROL
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+--------------------------------------------------------------------
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Variable: itermax
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Type: INTEGER
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Default: 500
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Description: Number of Lanczos iterations to be performed.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: pseudo_hermitian
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Type: LOGICAL
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Default: .true.
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Description: 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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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: approximation
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Type: CHARACTER
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Default: 'TDDFT'
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Description: 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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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: ipol
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Type: INTEGER
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Default: 1
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Description: An integer variable that determines which element of the
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dynamical magnetic susceptibility will be computed:
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1 -> chi_xx(omega), 2 -> chi_yy(omega), and
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3 -> chi_zz(omega). When set to 4, three Lanczos chains
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are sequentially performed and the full susceptibility
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tensor is computed.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: q1, q2, q3
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Type: REAL
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Default: 1.0, 1.0, 1.0
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Description: The values of the transferred momentum q = (q1, q2, q3)
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in Cartesian coordinates in units of 2pi/a, where
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"a" is the lattice parameter.
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Fri Dec 15 09:54:34 CET 2023
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