input_description -distribution {Quantum Espresso} -package turboEELS -program turbo_eels.x { toc {} intro { 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 ... / } namelist lr_input { label { This namelist is always needed ! } var prefix -type CHARACTER { default { 'pwscf' } info { Sets the prefix for generated and read files. The files generated by the ground state pw.x run must have this same prefix. } } var outdir -type CHARACTER { default { './' } info { The directory that contains the run critical files, which include the files generated by ground state pw.x run. } } var restart -type LOGICAL { default {.false.} info { When set to .true., turbo_eels.x will attempt to restart from a previous interrupted calculation. (see restart_step variable). Beware, if set to .false. turbo_eels.x will OVERWRITE any previous runs. } } var restart_step -type INTEGER { default {itermax} info { The code writes restart files every restart_step iterations. Restart files are automatically written at the end of itermax Lanczos steps. } } var lr_verbosity -type INTEGER { default {1} info { This integer variable controls the amount of information written to standard output. } } var disk_io -type CHARACTER { default { 'default' } info { Fine control of disk usage. Currently only 'reduced' is supported where no restart files are written, apart from the 'default' mode. } } } namelist lr_control { var itermax -type INTEGER { default {500} info { Number of Lanczos iterations to be performed. } } var pseudo_hermitian -type LOGICAL { default {.true.} info { 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). } } var approximation -type CHARACTER { default { 'TDDFT' } info { A string describing a level of theory: 'TDDFT' - Time-Dependent Local Density Approximation or Time-Dependent Generalized Gradient Approximation (depending on the XC functional), 'IPA' - Independent Particle Approximation, 'RPA_with_CLFE' - Random Phase Approximation with Crystal Local Field Effects. } } var qi -type INTEGER { default {1.0} info { The values of the transferred momentum in Cartesian coordinates (i=1,2,3) in units of 2pi/a0 (a0 = lattice parameter). It must be specified as q1, q2, q3. } } } }