{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# Visualize the exchange" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "If we receive a new calculation from someone, usually it is easier to quickly look at some figures and aggregated data to figure out what is going on, than reading the system parameters from the simulation files. For this purpuse grogupy has a few tools to quickly and efficiently visualize the basic informations and print a summary of the calculation." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "First import grogupy, which will import the most important classes, functions and variables in its namespace." ] }, { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "/Users/danielpozsar/Documents/Documents_MacBook Air/studies/elte/phd/grogu/.venv/lib/python3.13/site-packages/grogupy/_tqdm.py:41: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n", " from tqdm.autonotebook import tqdm\n" ] }, { "data": { "text/html": [ " \n", " \n", " " ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "import grogupy\n", "\n", "################################################################################\n", "# this is just for the html export of interactive figures, but it is not part of\n", "# grogupy\n", "import plotly\n", "\n", "plotly.offline.init_notebook_mode()\n", "################################################################################" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "The most useful format for post-processing is the **.pkl** format, because you can load the ``grogupy.Builder`` instance. Depending on the compression level you can do everything with it that is done in the **Calculate magnetic parameters** tutorial or just some basic plotting and convenient data accesing. Let's suppose for now, that we got a maximally compressed ``Builder`` instance in a **.pkl** format. All the compression levels can be loaded the same way." ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 2, "metadata": {}, "output_type": "execute_result" } ], "source": [ "system = grogupy.load(\n", " \"./../../../benchmarks/CrI3/CrI3_kset_21_21_1_eset_100_generalised-grogu.pkl\"\n", ")\n", "system" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "We can look at the representations of the instance, to get a feeling of the system. " ] }, { "cell_type": "code", "execution_count": 3, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 3, "metadata": {}, "output_type": "execute_result" } ], "source": [ "system.kspace" ] }, { "cell_type": "code", "execution_count": 4, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 4, "metadata": {}, "output_type": "execute_result" } ], "source": [ "system.contour" ] }, { "cell_type": "code", "execution_count": 5, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 5, "metadata": {}, "output_type": "execute_result" } ], "source": [ "system.magnetic_entities" ] }, { "cell_type": "code", "execution_count": 6, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 6, "metadata": {}, "output_type": "execute_result" } ], "source": [ "system.pairs" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Or get a concise summary of the simulation." ] }, { "cell_type": "code", "execution_count": 7, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "--------------------------------------------------------------------------------\n", "Metadata\n", "grogupy version:\t0.3.1\n", "Architecture:\t\tCPU\n", "SLURM job ID:\t\tCould not be determined.\n", "Input file:\t\t/Users/danielpozsar/Documents/Documents_MacBook Air/studies/elte/phd/grogu/benchmarks/CrI3/CrI3.fdf\n", "--------------------------------------------------------------------------------\n", "Hamiltonian\n", "Spin model:\t\tgeneralised-grogu\n", "Spin mode:\t\tSPIN-ORBIT\n", "Number of orbitals:\t216\n", "Unique ID:\t7865166762118466085\t6043752589833367243\n", "--------------------------------------------------------------------------------\n", "Solver\n", "Number of threads in the parallel cluster:\t\t1\n", "Parallelization is over:\t\t\t\tK\n", "Solver used for Greens function calculation:\t\tParallel\n", "Maximum number of Greens function samples per batch:\t100\n", "Low memory mode:\t\t\t\t\tTrue\n", "--------------------------------------------------------------------------------\n", "Cell [Ang]\n", "\t7.00000000e+00\t0.00000000e+00\t0.00000000e+00\n", "\t-3.50000000e+00\t6.06217782e+00\t0.00000000e+00\n", "\t0.00000000e+00\t0.00000000e+00\t3.00000000e+01\n", "--------------------------------------------------------------------------------\n", "Exchange field rotations\n", "DFT axis:\t[0 0 1]\n", "Quantization axis and perpendicular directions:\n", "1.00000000e+00\t0.00000000e+00\t0.00000000e+00 -->\n", "\t0.00000000e+00\t0.00000000e+00\t-1.00000000e+00\n", "\t0.00000000e+00\t1.00000000e+00\t0.00000000e+00\n", "\t0.00000000e+00\t7.07106781e-01\t-7.07106781e-01\n", "0.00000000e+00\t1.00000000e+00\t0.00000000e+00 -->\n", "\t1.00000000e+00\t0.00000000e+00\t0.00000000e+00\n", "\t0.00000000e+00\t0.00000000e+00\t-1.00000000e+00\n", "\t7.07106781e-01\t0.00000000e+00\t-7.07106781e-01\n", "0.00000000e+00\t0.00000000e+00\t1.00000000e+00 -->\n", "\t1.00000000e+00\t0.00000000e+00\t0.00000000e+00\n", "\t0.00000000e+00\t1.00000000e+00\t0.00000000e+00\n", "\t7.07106781e-01\t7.07106781e-01\t0.00000000e+00\n", "--------------------------------------------------------------------------------\n", "Kspace\n", "Total number of k points:\t441\n", "K points in each directions:\t[21 21 1]\n", "--------------------------------------------------------------------------------\n", "Contour\n", "Eset:\t100\n", "Esetp:\t10000\n", "Ebot:\t-18.2228951\t\t# WARNING: This was automatically determined!\n", "Etop:\t0.05\n", "--------------------------------------------------------------------------------\n", "\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "/Users/danielpozsar/Documents/Documents_MacBook Air/studies/elte/phd/grogu/.venv/lib/python3.13/site-packages/grogupy/physics/hamiltonian.py:276: UserWarning:\n", "\n", "Property could not be calculated. This is only acceptable for loaded Hamiltonian!\n", "\n", "/Users/danielpozsar/Documents/Documents_MacBook Air/studies/elte/phd/grogu/.venv/lib/python3.13/site-packages/grogupy/physics/hamiltonian.py:287: UserWarning:\n", "\n", "Property could not be calculated. This is only acceptable for loaded Hamiltonian!\n", "\n" ] } ], "source": [ "print(system)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Let's visualize the contour and the Brilloun zone sampling. 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