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"cells": [
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"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."
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},
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"/Users/danielpozsar/Documents/studies/elte/phd/grogu/.venv/lib/python3.12/site-packages/grogupy/_tqdm.py:32: TqdmExperimentalWarning: Using `tqdm.autonotebook.tqdm` in notebook mode. Use `tqdm.tqdm` instead to force console mode (e.g. in jupyter console)\n",
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"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",
"################################################################################"
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"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."
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},
{
"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/grogupy_tests/CrI3_kset_11_11_1_eset_50_generalised-grogu.pkl\"\n",
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"cell_type": "markdown",
"metadata": {},
"source": [
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},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [
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"data": {
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""
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},
"execution_count": 3,
"metadata": {},
"output_type": "execute_result"
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"source": [
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{
"cell_type": "code",
"execution_count": 4,
"metadata": {},
"outputs": [
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"data": {
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""
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"execution_count": 4,
"metadata": {},
"output_type": "execute_result"
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"source": [
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{
"cell_type": "code",
"execution_count": 5,
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"outputs": [
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"data": {
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},
"execution_count": 5,
"metadata": {},
"output_type": "execute_result"
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"source": [
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},
{
"cell_type": "code",
"execution_count": 6,
"metadata": {},
"outputs": [
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"data": {
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},
"execution_count": 6,
"metadata": {},
"output_type": "execute_result"
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"source": [
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"cell_type": "markdown",
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"source": [
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]
},
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"cell_type": "code",
"execution_count": 7,
"metadata": {},
"outputs": [
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"name": "stdout",
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"========================================\n",
"grogupy version: 0.0.14\n",
"Input file: ./benchmarks/CrI3/CrI3.fdf\n",
"Spin mode: SPIN-ORBIT\n",
"Number of orbitals: 216\n",
"========================================\n",
"SLURM job ID: Could not be determined.\n",
"Architecture: CPU\n",
"Number of threads in the parallel cluster: 1\n",
"Parallelization is over: Nothing\n",
"Solver used for Greens function calculation: Sequential\n",
"Maximum number of Greens function samples per batch: 100\n",
"Spin model: generalised-grogu\n",
"========================================\n",
"Cell [Ang]:\n",
"7.065064198869267287e+00 0.000000000000000000e+00 0.000000000000000000e+00\n",
"-3.532532099434633643e+00 6.118525069037334951e+00 0.000000000000000000e+00\n",
"0.000000000000000000e+00 0.000000000000000000e+00 3.000000000000000000e+01\n",
"========================================\n",
"DFT axis: [0 0 1]\n",
"Quantization axis and perpendicular rotation directions:\n",
"[1 0 0] --> [[ 0. 0. -1. ]\n",
" [ 0. 1. 0. ]\n",
" [ 0. 0.70710678 -0.70710678]]\n",
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"[0 0 1] --> [[1. 0. 0. ]\n",
" [0. 1. 0. ]\n",
" [0.70710678 0.70710678 0. ]]\n",
"========================================\n",
"Parameters for the Brillouin zone sampling:\n",
"Number of k points: 121\n",
"K points in each directions: [11 11 1]\n",
"Parameters for the contour integral:\n",
"Eset: 50\n",
"Esetp: 600\n",
"Ebot: -18.28197461 WARNING: This was automatically determined!\n",
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"========================================\n",
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"text/html": [
""
]
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"import grogupy.viz\n",
"\n",
"system.contour.plot(width=1000).show()\n",
"system.kspace.plot(width=1000)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Let's look at the atomic positions of the magnetic entities."
]
},
{
"cell_type": "code",
"execution_count": 9,
"metadata": {},
"outputs": [
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