diff --git a/test.ipynb b/test.ipynb index 4e25d39..629f36c 100644 --- a/test.ipynb +++ b/test.ipynb @@ -2,7 +2,7 @@ "cells": [ { "cell_type": "code", - "execution_count": 1, + "execution_count": 24, "metadata": {}, "outputs": [], "source": [ @@ -16,7 +16,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 25, "metadata": {}, "outputs": [ { @@ -26,13 +26,6 @@ "0.14.3\n", "1.24.4\n" ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "[Daniels-Air:70184] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Daniels-Air.501/jf.0/3256680448/sm_segment.Daniels-Air.501.c21d0000.0 could be created.\n" - ] } ], "source": [ @@ -65,7 +58,7 @@ }, { "cell_type": "code", - "execution_count": 33, + "execution_count": 26, "metadata": {}, "outputs": [ { @@ -76,7 +69,7 @@ " [ 100., 1000., 100.]])" ] }, - "execution_count": 33, + "execution_count": 26, "metadata": {}, "output_type": "execute_result" } @@ -90,7 +83,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 53, "metadata": {}, "outputs": [], "source": [ @@ -131,7 +124,7 @@ "]\n", "\n", "# Brilloun zone sampling and Green function contour integral\n", - "kset = 3\n", + "kset = 100\n", "kdirs = \"xy\"\n", "ebot = -13\n", "eset = 300\n", @@ -143,7 +136,54 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 54, + "metadata": {}, + "outputs": [], + "source": [ + "import matplotlib.pyplot as plt" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "300\n", + "100\n", + "3\n" + ] + } + ], + "source": [ + "eset_space = np.linspace(0, eset - 1, eset, dtype=int)\n", + "kset_space = np.linspace(0, kset - 1, kset, dtype=int)\n", + "orient_space = np.linspace(\n", + " 0, len(ref_xcf_orientations) - 1, len(ref_xcf_orientations), dtype=int\n", + ")\n", + "print(len(eset_space))\n", + "print(len(kset_space))\n", + "print(len(orient_space))" + ] + }, + { + "cell_type": "code", + "execution_count": 77, + "metadata": {}, + "outputs": [], + "source": [ + "from itertools import product\n", + "\n", + "combinations = product(eset_space, eset_space, eset_space)\n", + "asd = np.array_split(np.array(list(combinations)), 128)" + ] + }, + { + "cell_type": "code", + "execution_count": 5, "metadata": {}, "outputs": [ { @@ -151,6 +191,7 @@ "output_type": "stream", "text": [ "================================================================================================================================================================\n", + "SLURM job ID not found.\n", "Input file: \n", "/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf\n", "Output file: \n", @@ -176,7 +217,7 @@ "Eset: 300\n", "Esetp: 1000\n", "================================================================================================================================================================\n", - "Setup done. Elapsed time: 37.226331 s\n", + "Setup done. Elapsed time: 3.275603625 s\n", "================================================================================================================================================================\n" ] } @@ -234,38 +275,21 @@ }, { "cell_type": "code", - "execution_count": 27, + "execution_count": 6, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "4\n", - "[0 0 0 0]\n" + "Hamiltonian and exchange field rotated. Elapsed time: 3.976168875 s\n", + "================================================================================================================================================================\n" ] } ], "source": [ - "orbs = []\n", - "magnetic_entities = read_grogupy_fdf(\"input.fdf\")[1]\n", - "for mag_ent in magnetic_entities:\n", - " orbs.append(parse_magnetic_entity(dh, **mag_ent))\n", - "\n", - "\n", - "asd = dh.o2a(orbs[6])\n", - "print(len(asd))\n", - "print(asd)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "hh, ss, NO = build_hh_ss(dh)\n", - "\n", + "hh, ss = build_hh_ss(dh)\n", + "NO = dh.no\n", "\n", "# symmetrizing Hamiltonian and overlap matrix to make them hermitian\n", "for i in range(dh.lattice.sc_off.shape[0]):\n", @@ -277,7 +301,7 @@ "\n", "\n", "# identifying TRS and TRB parts of the Hamiltonian\n", - "TAUY = np.kron(np.eye(NO), tau_y)\n", + "TAUY = np.kron(np.eye(NO), TAU_Y)\n", "hTR = np.array([TAUY @ hh[i].conj() @ TAUY for i in range(dh.lattice.nsc.prod())])\n", "hTRS = (hh + hTR) / 2\n", "hTRB = (hh - hTR) / 2\n", @@ -312,9 +336,18 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 8, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Site and pair dictionaries created. Elapsed time: 4.091688166 s\n", + "================================================================================================================================================================\n" + ] + } + ], "source": [ "pairs, magnetic_entities = setup_pairs_and_magnetic_entities(\n", " magnetic_entities, pairs, dh, simulation_parameters\n", @@ -332,9 +365,18 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 10, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "k set created. Elapsed time: 22.801980041 s\n", + "================================================================================================================================================================\n" + ] + } + ], "source": [ "kset = make_kset(\n", " dirs=simulation_parameters[\"kdirs\"], NUMK=simulation_parameters[\"kset\"]\n", @@ -342,8 +384,6 @@ "wkset = np.ones(len(kset)) / len(kset) # generate weights for k points\n", "kpcs = np.array_split(kset, size) # split the k points based on MPI size\n", "\n", - "if tqdm_imported:\n", - " kpcs[root_node] = tqdm(kpcs[root_node], desc=\"k loop\")\n", "\n", "if rank == root_node:\n", " times[\"k_set_time\"] = timer()\n", @@ -353,6 +393,34 @@ " )" ] }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "9" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# make energy contour\n", + "# we are working in eV now !\n", + "# and sisl shifts E_F to 0 !\n", + "cont = make_contour(\n", + " emin=simulation_parameters[\"ebot\"],\n", + " enum=simulation_parameters[\"eset\"],\n", + " p=simulation_parameters[\"esetp\"],\n", + ")\n", + "eran = cont.ze" + ] + }, { "cell_type": "code", "execution_count": null,