Keywords for the various input sections in the program input file can be listed by means of the print_keyword()
class method. Examples are given below.
import veloxchem as vlx
* Warning * Environment variable OMP_NUM_THREADS not set. * Warning * Setting OMP_NUM_THREADS to 4.
scf_drv = vlx.ScfRestrictedDriver()
scf_drv.print_keywords()
================================================================================ @scf -------------------------------------------------------------------------------- acc_type string type of SCF convergence accelerator max_iter integer maximum number of SCF iterations conv_thresh float SCF convergence threshold qq_type string ERI screening scheme eri_thresh float ERI screening threshold restart boolean restart from checkpoint file checkpoint_file string name of checkpoint file timing boolean print timing information profiling boolean print profiling information memory_profiling boolean print memory usage memory_tracing boolean trace memory allocation ================================================================================ @method_settings -------------------------------------------------------------------------------- dispersion boolean use D4 dispersion correction dft boolean use DFT xcfun string exchange-correlation functional grid_level integer accuracy level of DFT grid pe boolean use polarizable embedding potfile string potential file for polarizable embedding electric_field sequence static electric field use_split_comm boolean use split communicators ================================================================================
prop = vlx.Absorption()
prop.init_driver()
prop.print_keywords()
================================================================================ @response -------------------------------------------------------------------------------- eri_thresh float ERI screening threshold qq_type string ERI screening scheme batch_size integer batch size for Fock build conv_thresh float convergence threshold max_iter integer maximum number of iterations lindep_thresh float threshold for linear dependence restart boolean restart from checkpoint file checkpoint_file string name of checkpoint file timing boolean print timing information profiling boolean print profiling information memory_profiling boolean print memory usage memory_tracing boolean trace memory allocation nstates integer number of excited states nto boolean analyze natural transition orbitals nto_pairs integer number of NTO pairs in NTO analysis detach_attach boolean analyze detachment/attachment density cube_origin sequence origin of cubic grid points cube_stepsize sequence step size of cubic grid points cube_points sequence number of cubic grid points tamm_dancoff boolean use Tamm-Dancoff approximation ================================================================================ @method_settings -------------------------------------------------------------------------------- dft boolean use DFT xcfun string exchange-correlation functional grid_level integer accuracy level of DFT grid pe boolean use polarizable embedding potfile string potential file for polarizable embedding electric_field sequence static electric field use_split_comm boolean use split communicators ================================================================================
cpp_solver = vlx.ComplexResponse()
cpp_solver.print_keywords()
================================================================================ @response -------------------------------------------------------------------------------- eri_thresh float ERI screening threshold qq_type string ERI screening scheme batch_size integer batch size for Fock build conv_thresh float convergence threshold max_iter integer maximum number of iterations lindep_thresh float threshold for linear dependence restart boolean restart from checkpoint file checkpoint_file string name of checkpoint file timing boolean print timing information profiling boolean print profiling information memory_profiling boolean print memory usage memory_tracing boolean trace memory allocation a_operator string A operator a_components string Cartesian components of A operator b_operator string B operator b_components string Cartesian components of B operator frequencies sequence frequencies damping float damping parameter ================================================================================ @method_settings -------------------------------------------------------------------------------- dft boolean use DFT xcfun string exchange-correlation functional grid_level integer accuracy level of DFT grid pe boolean use polarizable embedding potfile string potential file for polarizable embedding electric_field sequence static electric field use_split_comm boolean use split communicators ================================================================================