*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: turbo_lanczos.x / turboTDDFPT / Quantum Espresso (version: 6.1) ------------------------------------------------------------------------ Input data format: { } = optional, [ ] = it depends. All quantities whose dimensions are not explicitly specified are in RYDBERG ATOMIC UNITS BEWARE: TABS, DOS 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 ... / &lr_control ... / [ &lr_post ... / ] ======================================================================== NAMELIST: &lr_input THIS NAMELIST IS ALWAYS NEEDED ! +-------------------------------------------------------------------- Variable: title Type: CHARACTER Description: A string describing the job. Status: OPTIONAL +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Default: 'pwscf' Description: Sets the prefix for generated and read files. The files generated by the ground state pw.x run should have this same prefix. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Default: './' Description: The directory that contains the run critical files, which include the files generated by ground state pw.x run. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wfcdir Type: CHARACTER Default: './' Description: The directory that contains the run critical files, which include the files generated by ground state pw.x run. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: restart Type: LOGICAL Default: .false. Description: When set to .true., turbo_lanczos.x will attempt to restart from a previous interrupted calculation. (see restart_step variable). Beware, if set to .false. turbo_lanczos.x will OVERWRITE any previous runs. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: restart_step Type: INTEGER Default: itermax Description: The code writes restart files every restart_step iterations. Restart files are automatically written at the end of itermax Lanczos steps. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lr_verbosity Type: INTEGER Default: 1 Description: This integer variable controls the amount of information written to standard output. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: disk_io Type: CHARACTER Default: 'default' Description: Fine control of disk usage. Currently only 'reduced' is supported where no restart files are written, apart from the 'default' mode. +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== NAMELIST: &lr_control +-------------------------------------------------------------------- Variable: itermax Type: INTEGER Default: 500 Description: Number of Lanczos iterations to be performed. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ipol Type: INTEGER Default: 1 Description: 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. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: n_ipol Type: INTEGER Default: 1 if ipol < 4; 3 if ipol=4 Description: Determines the number of zeta coefficients to be calculated for a given polarization direction. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ltammd Type: LOGICAL Default: .false. Description: When set to .true. the Tamm-Dancoff approximation is used in constructing the Liouvillian. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: no_hxc Type: LOGICAL Default: .false. Description: When set to .true. the change in the internal field (Hartree and exchange-correlation) is ignored in the calculation, resulting in the independent electron approximation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lrpa Type: LOGICAL Default: .false. Description: When set to .true. the Random Phase Approximation is used (no exchange and correlation). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ecutfock Type: REAL Default: ecutrho Description: Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations significant speed-up can be found by reducing ecutfock, at the expense of some loss in accuracy. Currently only implemented for the optimized gamma point only calculations. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: charge_response Type: INTEGER Default: 0 Description: When set to 1, the code computes the response of the charge density and writes it into a file format determined by the variable plot type. Setting charge response to 1 makes the presence of the card lr post mandatory. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: pseudo_hermitian Type: LOGICAL Default: .true. Description: When set to .true. the pseudo-Hermitian Lanczos algorithm is used. When set to .false. the non-Hermitian Lanczos biorthogonalization algorithm is used (which is two times slower). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: d0psi_rs Type: LOGICAL Default: .false. Description: When set to .true. the dipole is computed in the real space. When set to .false. the dipole is computed in the reciprocal space by computing [H,r]. Note, currently the commutator does not contain a contribution for hybrids [V_EXX,r]. See also the variable lshift_d0psi. Important: Treatment of the dipole in the real space is allowed only if the system is finite. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lshift_d0psi Type: LOGICAL Default: .true. Description: This variable is used only when d0psi_rs=.true. a) If a molecule is placed in the corner of the supercell, there is a discontinuity problem for the position operator r, which is not periodic. By setting lshift_d0psi=.true. the discontinuity problem is solved by shifting the position operator r such that it is continuous and well defined. b) If a molecule is placed in the center of the supercell, there is no discontinuity problem for the position operator r, and thus you can set lshift_d0psi=.false. But if you still set it to .true., this will not harm, because the position operator will basically remain as it is, since it is always centered wrt the center of the molecule. +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== NAMELIST: &lr_post +-------------------------------------------------------------------- Variable: omeg Type: REAL Default: 0.0 Description: The response of the charge density is calculated for this transition energy (in Rydberg units) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: epsil Type: REAL Default: 0.0 Description: The broadening/damping term (in Rydberg units). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: beta_gamma_z_prefix Type: CHARACTER Default: 'pwscf' Description: The prefix of the file where the beta gamma zeta coefficients from the first calculation can be set manually using this parameter. The file outdir/beta gamma z prefix.beta gamma z.x (where x=1-3) must exist. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: w_T_npol Type: INTEGER Default: 1 Description: Number of polarization directions considered in the previous calculation. It must be set to 3 if in the previous calculation ipol=4, it must be set to 1 otherwise. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: plot_type Type: INTEGER Default: 1 Description: An integer variable that determines the format of the file containing the charge density response. 1: A file containing the x y z grid coordinates and the corre- sponding value of the density is produced 2: The density response is written in Xcrysden format 3: The density response is written in the gaussian cube format. +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== This file has been created by helpdoc utility on Fri Mar 03 06:56:38 UTC 2017