diff --git a/test.ipynb b/test.ipynb index 1df7eec..8a76042 100644 --- a/test.ipynb +++ b/test.ipynb @@ -2,17 +2,9 @@ "cells": [ { "cell_type": "code", - "execution_count": 1, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[Mac:57824] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Mac.501/jf.0/1921449984/sm_segment.Mac.501.72870000.0 could be created.\n" - ] - } - ], + "outputs": [], "source": [ "import os\n", "from sys import stdout\n", @@ -39,20 +31,12 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Number of nodes in the parallel cluster: 1\n" - ] - } - ], + "outputs": [], "source": [ "# this cell mimicks an input file\n", - "fdf = sisl.get_sile(\"./lat3_791/Fe3GeTe2.fdf\")\n", + "fdf = sisl.get_sile(\"./Jij_for_Marci_6p45ang/CrBr.fdf\") # ./lat3_791/Fe3GeTe2.fdf\n", "# this information needs to be given at the input!!\n", "scf_xcf_orientation = np.array([0, 0, 1]) # z\n", "# list of reference directions for around which we calculate the derivatives\n", @@ -65,7 +49,8 @@ " dict(o=np.array([0, 0, 1]), vw=[np.array([1, 0, 0]), np.array([0, 1, 0])]),\n", "]\n", "\n", - "# human readable definition of magnetic entities\n", + "\"\"\"\n", + "# human readable definition of magnetic entities ./lat3_791/Fe3GeTe2.fdf\n", "magnetic_entities = [\n", " dict(atom=3, l=2),\n", " dict(atom=4, l=2),\n", @@ -74,8 +59,7 @@ " atom=[3, 4],\n", " ),\n", "]\n", - "\n", - "# pair information\n", + "# pair information ./lat3_791/Fe3GeTe2.fdf\n", "pairs = [\n", " dict(ai=0, aj=1, Ruc=np.array([0, 0, 0])), # isotropic should be -82 meV\n", " dict(\n", @@ -84,6 +68,27 @@ " dict(ai=1, aj=2, Ruc=np.array([0, 0, 0])),\n", " dict(ai=0, aj=2, Ruc=np.array([-1, 0, 0])),\n", " dict(ai=1, aj=2, Ruc=np.array([-1, 0, 0])),\n", + "] \"\"\"\n", + "\n", + "# human readable definition of magnetic entities ./Jij_for_Marci_6p45ang/CrBr.fdf\n", + "magnetic_entities = [\n", + " dict(atom=0, l=2),\n", + " dict(atom=1, l=2),\n", + " dict(atom=2, l=2),\n", + "]\n", + "# pair information ./Jij_for_Marci_6p45ang/CrBr.fdf\n", + "pairs = [\n", + " dict(ai=0, aj=1, Ruc=np.array([0, 0, 0])),\n", + " dict(ai=0, aj=2, Ruc=np.array([0, 0, 0])),\n", + " dict(ai=1, aj=2, Ruc=np.array([0, 0, 0])),\n", + " dict(ai=0, aj=1, Ruc=np.array([1, 0, 0])),\n", + " dict(ai=0, aj=2, Ruc=np.array([1, 0, 0])),\n", + " dict(ai=0, aj=1, Ruc=np.array([-1, 0, 0])),\n", + " dict(ai=0, aj=2, Ruc=np.array([-1, 0, 0])),\n", + " dict(ai=0, aj=1, Ruc=np.array([0, 1, 0])),\n", + " dict(ai=0, aj=2, Ruc=np.array([0, 1, 0])),\n", + " dict(ai=0, aj=1, Ruc=np.array([0, 1, 0])),\n", + " dict(ai=0, aj=2, Ruc=np.array([0, 1, 0])),\n", "]\n", "\n", "\n", @@ -91,7 +96,7 @@ "kset = 20\n", "kdirs = \"xy\"\n", "ebot = -30\n", - "eset = 50\n", + "eset = 100\n", "esetp = 10000\n", "\n", "\n", @@ -131,7 +136,7 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -224,7 +229,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -286,17 +291,9 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "k loop: 0%| | 0/400 [00:00" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "import matplotlib.pyplot as plt\n", "\n",