mirror of https://gitlab.com/QEF/q-e.git
305 lines
12 KiB
Plaintext
305 lines
12 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_lanczos.x / turboTDDFPT / 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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[ &LR_POST
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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 should 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: wfcdir
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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_lanczos.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_lanczos.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: 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 polarizability will be computed:
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1 -> alpha_xx(omega), 2 -> alpha_yy(omega), and
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3 -> alpha_zz(omega). When set to 4, three Lanczos chains
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are sequentially performed and the full polarizability
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tensor and the absorption coefficient are computed.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: n_ipol
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Type: INTEGER
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Default: 1 if ipol < 4;
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3 if ipol=4
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Description: Determines the number of zeta coefficients to be calculated
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for a given polarization direction.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: ltammd
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Type: LOGICAL
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Default: .false.
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Description: When set to .true. the Tamm-Dancoff approximation is used
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in constructing the Liouvillian.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: no_hxc
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Type: LOGICAL
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Default: .false.
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Description: When set to .true. the change in the internal field
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(Hartree and exchange-correlation) is ignored in the
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calculation, resulting in the independent electron
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approximation.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lrpa
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Type: LOGICAL
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Default: .false.
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Description: When set to .true. the Random Phase Approximation
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is used (no exchange and correlation).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: scissor
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Type: REAL
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Default: 0.0
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Description: Scissor shift (in Rydberg units).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: charge_response
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Type: INTEGER
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Default: 0
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Description: When set to 1, the code computes the response of the charge
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density and writes it into a file format determined by the
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variable plot type. Setting charge response to 1 makes the
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presence of the card lr post mandatory.
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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: d0psi_rs
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Type: LOGICAL
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Default: .false.
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Description: When set to .true. the dipole is computed in the
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real space. When set to .false. the dipole is
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computed in the reciprocal space by computing [H,r].
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Note, currently the commutator does not contain
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a contribution for hybrids [V_EXX,r]. See also
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the variable lshift_d0psi.
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Important: Treatment of the dipole in the real space
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is allowed only if the system is finite.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lshift_d0psi
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Type: LOGICAL
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Default: .true.
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Description: This variable is used only when "d0psi_rs" = .true.
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a) If a molecule is placed in the corner of the
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supercell, there is a discontinuity problem for the
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position operator r, which is not periodic. By setting
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lshift_d0psi=.true. the discontinuity problem is
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solved by shifting the position operator r such that
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it is continuous and well defined.
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b) If a molecule is placed in the center of the supercell,
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there is no discontinuity problem for the position operator r,
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and thus you can set lshift_d0psi=.false. But if you still
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set it to .true., this will not harm, because the position
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operator will basically remain as it is, since it is always
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centered wrt the center of the molecule.
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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========================================================================
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NAMELIST: &LR_POST
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+--------------------------------------------------------------------
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Variable: omeg
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Type: REAL
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Default: 0.0
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Description: The response of the charge density is calculated for this
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transition energy (in Rydberg units)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: epsil
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Type: REAL
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Default: 0.02
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Description: The broadening/damping term (in Rydberg units).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: beta_gamma_z_prefix
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Type: CHARACTER
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Default: 'pwscf'
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Description: The prefix of the file where the beta gamma zeta coefficients
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from the first calculation can be set manually using this
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parameter. The file outdir/beta gamma z prefix.beta gamma z.x
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(where x=1-3) must exist.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: w_T_npol
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Type: INTEGER
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Default: 1
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Description: Number of polarization directions considered in the previous
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calculation. It must be set to 3 if in the previous calculation
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ipol=4, it must be set to 1 otherwise.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: plot_type
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Type: INTEGER
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Default: 1
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Description: An integer variable that determines the format of the file
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containing the charge density response. 1: A file containing
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the x y z grid coordinates and the corre- sponding value of
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the density is produced 2: The density response is written
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in Xcrysden format 3: The density response is written in
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the gaussian cube format.
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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 09:54:33 CET 2023
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