mirror of https://gitlab.com/QEF/q-e.git
398 lines
18 KiB
Plaintext
398 lines
18 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_davidson.x / turboTDDFPT / Quantum ESPRESSO (version: 7.4)
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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_DAV
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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: max_seconds
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Type: REAL
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Default: 1.D+7, or 150 days, i.e. no time limit
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Description: jobs stops after "max_seconds" CPU time. Use this option
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in conjunction with option "restart" if you need to
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split a job too long to complete into shorter jobs that
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fit into your batch queues.
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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_davidson.x will attempt to restart
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from a previous interrupted calculation if "max_seconds"
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was specified.
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Beware, if set to .false. turbo_davidson.x will OVERWRITE any
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previous runs.
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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_DAV
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+--------------------------------------------------------------------
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Variable: num_eign
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Type: INTEGER
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Default: 1
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Description: Number of eigenstates to be calculated.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: num_init
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Type: INTEGER
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Default: 2
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Description: Number of trial vectors. Usually it is twice as large as
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the number of eigenstates to be calculated (see "num_eign").
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: if_random_init
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Type: LOGICAL
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Default: .false.
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Description: When set to .true. trial vectors are chosen randomly, otherwise
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they are guessed from the ground-state calculation.
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If "p_nbnd_occ" * "p_nbnd_virt" < "num_init", this term
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is forced to be .true. The usage of random trial vectors should
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cause only a slower convergence, and do not affect the final results.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: num_basis_max
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Type: INTEGER
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Default: 20
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Description: Maximum number of basis vectors allowed in the subspace.
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When this number is reached, a discharging routine is called.
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The memory requirement of the Davidson algorithm is mainly
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determined by this variable (an estimation of the memory
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is reported at the beginning of the run).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: residue_conv_thr
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Type: REAL
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Default: 1.0E-4
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Description: Threshold for the convergence. When the square of the
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residue is smaller than this value, the convergence
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is achieved.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: precondition
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Type: LOGICAL
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Default: .true.
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Description: If set to .true. a precondition is used. At this moment,
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one sees no reason why not to use the precondition.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: single_pole
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Type: LOGICAL
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Default: .false.
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Description: A slightly better way to set the initial trial vectors,
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but the improvement is really small. Currently this flag
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can be used only with LDA/PBE + NC PPs. So do not use
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it unless it is really necessary.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: if_dft_spectrum
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Type: LOGICAL
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Default: .false.
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Description: When set to .true. the independent particle approximation
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is used, i.e. the Hartree and exchange-correlation response
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contributions are neglected.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: reference
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Type: REAL
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Default: 0.0d0
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Description: Reference energy in units of Ry. This variable is used
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to constrain the Davidson algorithm to converge the eigenstates
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having the energy closest to the reference energy. In this way
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one can calculate less eigenstates at once, and to perform multiple
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calculations with different reference energies (the post-processing
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code tddfpt_calculate_spectrum.x can be used for this purpose).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: broadening
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Type: REAL
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Default: 0.005d0
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Description: Lorentzian broadening (Ry) to broaden the absorption spectrum.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: start
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Type: REAL
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Default: 0.0d0
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Description: The lower limit of the energy (Ry) scale for the spectrum calculation.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: finish
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Type: REAL
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Default: 1.0d0
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Description: The upper limit of the energy (Ry) scale for the spectrum calculation.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: step
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Type: REAL
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Default: 0.001d0
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Description: Energy step (Ry) for the spectrum calculation.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: p_nbnd_occ
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Type: INTEGER
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Default: 10
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Description: Number of occupied states selected from the total number
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of occupied states computed by PWscf. This variable is
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useful if there are too many occupied states but your
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are interested in only some of them.
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In priciple this variable and "p_nbnd_virt" affect only
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the interpretation of the eigenstates, but do not effect
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their energy and the final absorption spectrum.
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Make sure that min(p_nbnd_occ,nbnd_occ)*min(p_nbnd_virt,nbnd_virt)
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is lager than the number of initial vectors ("num_init"),
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so you will not end up using random trial vectors which would
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slow down the convergence.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: p_nbnd_virt
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Type: INTEGER
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Default: 10
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Description: Number of empty states selected from the total number
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of empty states computed by PWscf. This variable is
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useful if there are too many empty states but your
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are interested in only some of them.
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In priciple this variable and "p_nbnd_occ" affect only
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the interpretation of the eigenstates, but do not effect
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their energy and the final absorption spectrum.
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Make sure that min(p_nbnd_occ,nbnd_occ)*min(p_nbnd_virt,nbnd_virt)
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is lager than the number of initial vectors ("num_init"),
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so you will not end up using random trial vectors which would
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slow down the convergence.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: poor_of_ram
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Type: LOGICAL
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Default: .false.
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Description: Use this variable if you do not have enough RAM (only USPP),
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i.e. set it to .true. When this variable is set to .false.,
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you double the memory used for the USPP calculation, but you
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increase a speed of the calculation by getting rid of
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applying many times of s_psi and cal_bec in the
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calculation, which takes a lot of time (sometimes more than
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a half of the whole calculation) when the size of the
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subspace is more than 100.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: poor_of_ram2
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Type: LOGICAL
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Default: .false.
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Description: Use this variable if you do not have enough RAM (NCPP and USPP),
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i.e. set it to .true. When this variable is set to .false.,
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you double the memory used for the calculation, but you
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increase a speed of the calculation by storing D_ and C_
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basis: the calculation will be speeded up a lot when
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one is calculating many transitions at the same time.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: max_iter
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Type: INTEGER
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Default: 100
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Description: Maximum number of Davidson iterations allowed. When the
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number of iterations arrives this number, the calculation
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will stop even if the convergence has not been achieved.
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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: 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: 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: lplot_drho
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Type: LOGICAL
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Default: .false.
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Description: When set to .true. the turbo_davidson.x code will write
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files for each eigenstate "drho-of-eign-$i" which are
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needed to plot the response charge-density at each resonance.
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This implies a calculation using the pp.x post-processing
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program with the corresponding input file which must be
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prepared. See example "H2O-PLOTRHO".
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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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This file has been created by helpdoc utility on Wed Oct 16 19:24:05 CEST 2024
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