{ "cells": [ { "cell_type": "markdown", "id": "9bdb2681", "metadata": {}, "source": [ "# Input file keywords\n", "\n", "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." ] }, { "cell_type": "code", "execution_count": 3, "id": "89e61d0b", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "* Warning * Environment variable OMP_NUM_THREADS not set.\n", "* Warning * Setting OMP_NUM_THREADS to 4.\n" ] } ], "source": [ "import veloxchem as vlx" ] }, { "cell_type": "markdown", "id": "278744cf", "metadata": {}, "source": [ "## SCF optimization" ] }, { "cell_type": "code", "execution_count": 9, "id": "c0f6fed1", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ " ================================================================================ \n", " @scf \n", " -------------------------------------------------------------------------------- \n", " acc_type string type of SCF convergence accelerator \n", " max_iter integer maximum number of SCF iterations \n", " conv_thresh float SCF convergence threshold \n", " qq_type string ERI screening scheme \n", " eri_thresh float ERI screening threshold \n", " restart boolean restart from checkpoint file \n", " checkpoint_file string name of checkpoint file \n", " timing boolean print timing information \n", " profiling boolean print profiling information \n", " memory_profiling boolean print memory usage \n", " memory_tracing boolean trace memory allocation \n", " ================================================================================ \n", " @method_settings \n", " -------------------------------------------------------------------------------- \n", " dispersion boolean use D4 dispersion correction \n", " dft boolean use DFT \n", " xcfun string exchange-correlation functional \n", " grid_level integer accuracy level of DFT grid \n", " pe boolean use polarizable embedding \n", " potfile string potential file for polarizable embedding \n", " electric_field sequence static electric field \n", " use_split_comm boolean use split communicators \n", " ================================================================================ \n" ] } ], "source": [ "scf_drv = vlx.ScfRestrictedDriver()\n", "\n", "scf_drv.print_keywords()" ] }, { "cell_type": "markdown", "id": "e061f580", "metadata": {}, "source": [ "## UV/vis absorption spectrum" ] }, { "cell_type": "code", "execution_count": 7, "id": "eff2aee2", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ " ================================================================================ \n", " @response \n", " -------------------------------------------------------------------------------- \n", " eri_thresh float ERI screening threshold \n", " qq_type string ERI screening scheme \n", " batch_size integer batch size for Fock build \n", " conv_thresh float convergence threshold \n", " max_iter integer maximum number of iterations \n", " lindep_thresh float threshold for linear dependence \n", " restart boolean restart from checkpoint file \n", " checkpoint_file string name of checkpoint file \n", " timing boolean print timing information \n", " profiling boolean print profiling information \n", " memory_profiling boolean print memory usage \n", " memory_tracing boolean trace memory allocation \n", " nstates integer number of excited states \n", " nto boolean analyze natural transition orbitals \n", " nto_pairs integer number of NTO pairs in NTO analysis \n", " detach_attach boolean analyze detachment/attachment density \n", " cube_origin sequence origin of cubic grid points \n", " cube_stepsize sequence step size of cubic grid points \n", " cube_points sequence number of cubic grid points \n", " tamm_dancoff boolean use Tamm-Dancoff approximation \n", " ================================================================================ \n", " @method_settings \n", " -------------------------------------------------------------------------------- \n", " dft boolean use DFT \n", " xcfun string exchange-correlation functional \n", " grid_level integer accuracy level of DFT grid \n", " pe boolean use polarizable embedding \n", " potfile string potential file for polarizable embedding \n", " electric_field sequence static electric field \n", " use_split_comm boolean use split communicators \n", " ================================================================================ \n" ] } ], "source": [ "prop = vlx.Absorption()\n", "prop.init_driver()\n", "\n", "prop.print_keywords()" ] }, { "cell_type": "markdown", "id": "0e70b3b0", "metadata": {}, "source": [ "## Complex response solver" ] }, { "cell_type": "code", "execution_count": 6, "id": "0488fc3d", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ " ================================================================================ \n", " @response \n", " -------------------------------------------------------------------------------- \n", " eri_thresh float ERI screening threshold \n", " qq_type string ERI screening scheme \n", " batch_size integer batch size for Fock build \n", " conv_thresh float convergence threshold \n", " max_iter integer maximum number of iterations \n", " lindep_thresh float threshold for linear dependence \n", " restart boolean restart from checkpoint file \n", " checkpoint_file string name of checkpoint file \n", " timing boolean print timing information \n", " profiling boolean print profiling information \n", " memory_profiling boolean print memory usage \n", " memory_tracing boolean trace memory allocation \n", " a_operator string A operator \n", " a_components string Cartesian components of A operator \n", " b_operator string B operator \n", " b_components string Cartesian components of B operator \n", " frequencies sequence frequencies \n", " damping float damping parameter \n", " ================================================================================ \n", " @method_settings \n", " -------------------------------------------------------------------------------- \n", " dft boolean use DFT \n", " xcfun string exchange-correlation functional \n", " grid_level integer accuracy level of DFT grid \n", " pe boolean use polarizable embedding \n", " potfile string potential file for polarizable embedding \n", " electric_field sequence static electric field \n", " use_split_comm boolean use split communicators \n", " ================================================================================ \n" ] } ], "source": [ "cpp_solver = vlx.ComplexResponse()\n", "\n", "cpp_solver.print_keywords()" ] }, { "cell_type": "code", "execution_count": null, "id": "fa392cf4", "metadata": {}, "outputs": [], "source": [] } ], "metadata": { "kernelspec": { "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.9.7" } }, "nbformat": 4, "nbformat_minor": 5 }