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changed dependencies, added tests

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class-solution
Daniel Pozsar 3 months ago
parent b4257ae2d8
commit b11ab970d6
5 changed files with 87 additions and 50 deletions
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4
pyproject.toml
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@ -16,7 +16,7 @@ kewords = [
"physics",
"grogu"
]
requires-python = ">=3.8"
requires-python = "==3.9"
dependencies = [
"numpy",
"scipy",
@ -29,8 +29,6 @@ classifiers = [
"Development Status :: 3 - Alpha",
"Programming Language :: Python",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3 :: Only",
"Topic :: Scientific/Engineering :: Physics",
"License :: OSI Approved :: MIT License",

8
requirements.txt
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@ -1,8 +1,8 @@
# Package dependencies
argparse
numpy>=1.13
scipy>=0.18
sisl
netcdf4
numpy>=1.24.4
scipy==1.10.1
sisl==0.14.3
netcdf4==1.6.2
openmpi
mpi4py

83
test.ipynb
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@ -2,7 +2,7 @@
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"execution_count": 10,
"metadata": {},
"outputs": [],
"source": [
@ -16,30 +16,30 @@
},
{
"cell_type": "code",
"execution_count": 2,
"execution_count": 11,
"metadata": {},
"outputs": [],
"source": [
"import numpy as np\n",
"from scipy.linalg import eigh\n",
"#import matplotlib.pyplot as plt\n",
"import warnings\n",
"import sisl\n",
"import warnings\n",
"from grogu.useful import *"
]
},
{
"cell_type": "code",
"execution_count": 3,
"execution_count": 12,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"'0.15.1'"
"'0.14.3'"
]
},
"execution_count": 3,
"execution_count": 12,
"metadata": {},
"output_type": "execute_result"
}
@ -51,12 +51,12 @@
},
{
"cell_type": "code",
"execution_count": 4,
"execution_count": 13,
"metadata": {},
"outputs": [],
"source": [
"# this cell mimicks an input file\n",
"fdf = sisl.get_sile('./Fe3GeTe2/Fe3GeTe2.fdf')\n",
"fdf = sisl.get_sile('/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/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",
@ -86,29 +86,9 @@
},
{
"cell_type": "code",
"execution_count": 5,
"execution_count": 14,
"metadata": {},
"outputs": [
{
"ename": "FileNotFoundError",
"evalue": "[Errno 2] No such file or directory: 'Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf'",
"output_type": "error",
"traceback": [
"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
"\u001b[0;31mFileNotFoundError\u001b[0m Traceback (most recent call last)",
"Cell \u001b[0;32mIn[5], line 3\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[38;5;66;03m# digestion of the input\u001b[39;00m\n\u001b[1;32m 2\u001b[0m \u001b[38;5;66;03m# read in geometry and hamiltonian\u001b[39;00m\n\u001b[0;32m----> 3\u001b[0m geo \u001b[38;5;241m=\u001b[39m \u001b[43mfdf\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mread_geometry\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 4\u001b[0m dh \u001b[38;5;241m=\u001b[39m fdf\u001b[38;5;241m.\u001b[39mread_hamiltonian()\n\u001b[1;32m 6\u001b[0m uc_in_sc_idx\u001b[38;5;241m=\u001b[39mdh\u001b[38;5;241m.\u001b[39mlattice\u001b[38;5;241m.\u001b[39msc_index([\u001b[38;5;241m0\u001b[39m,\u001b[38;5;241m0\u001b[39m,\u001b[38;5;241m0\u001b[39m])\n",
"File \u001b[0;32m~/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.12/site-packages/sisl/io/siesta/fdf.py:1440\u001b[0m, in \u001b[0;36mfdfSileSiesta.read_geometry\u001b[0;34m(self, output, *args, **kwargs)\u001b[0m\n\u001b[1;32m 1434\u001b[0m order \u001b[38;5;241m=\u001b[39m _parse_order(\n\u001b[1;32m 1435\u001b[0m kwargs\u001b[38;5;241m.\u001b[39mpop(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124morder\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;28;01mNone\u001b[39;00m),\n\u001b[1;32m 1436\u001b[0m {\u001b[38;5;28;01mTrue\u001b[39;00m: [\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mXV\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mnc\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mTSHS\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mSTRUCT\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mHSX\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mfdf\u001b[39m\u001b[38;5;124m\"\u001b[39m], \u001b[38;5;28;01mFalse\u001b[39;00m: \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mfdf\u001b[39m\u001b[38;5;124m\"\u001b[39m},\n\u001b[1;32m 1437\u001b[0m output,\n\u001b[1;32m 1438\u001b[0m )\n\u001b[1;32m 1439\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m f \u001b[38;5;129;01min\u001b[39;00m order:\n\u001b[0;32m-> 1440\u001b[0m v \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mgetattr\u001b[39;49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;124;43mf\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43m_r_geometry_\u001b[39;49m\u001b[38;5;132;43;01m{\u001b[39;49;00m\u001b[43mf\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mlower\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;132;43;01m}\u001b[39;49;00m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m)\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 1441\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m v \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m:\n\u001b[1;32m 1442\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m v\n",
"File \u001b[0;32m~/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.12/site-packages/sisl/io/siesta/fdf.py:1511\u001b[0m, in \u001b[0;36mfdfSileSiesta._r_geometry_fdf\u001b[0;34m(self, *args, **kwargs)\u001b[0m\n\u001b[1;32m 1506\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21m_r_geometry_fdf\u001b[39m(\u001b[38;5;28mself\u001b[39m, \u001b[38;5;241m*\u001b[39margs, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mkwargs):\n\u001b[1;32m 1507\u001b[0m \u001b[38;5;250m \u001b[39m\u001b[38;5;124;03m\"\"\"Returns Geometry object from the FDF file\u001b[39;00m\n\u001b[1;32m 1508\u001b[0m \n\u001b[1;32m 1509\u001b[0m \u001b[38;5;124;03m NOTE: Interaction range of the Atoms are currently not read.\u001b[39;00m\n\u001b[1;32m 1510\u001b[0m \u001b[38;5;124;03m \"\"\"\u001b[39;00m\n\u001b[0;32m-> 1511\u001b[0m lattice \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mread_lattice\u001b[49m\u001b[43m(\u001b[49m\u001b[43morder\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mfdf\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m)\u001b[49m\n\u001b[1;32m 1513\u001b[0m \u001b[38;5;66;03m# No fractional coordinates\u001b[39;00m\n\u001b[1;32m 1514\u001b[0m is_frac \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mFalse\u001b[39;00m\n",
"File \u001b[0;32m~/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.12/site-packages/sisl/io/siesta/fdf.py:774\u001b[0m, in \u001b[0;36mfdfSileSiesta.read_lattice\u001b[0;34m(self, output, *args, **kwargs)\u001b[0m\n\u001b[1;32m 768\u001b[0m order \u001b[38;5;241m=\u001b[39m _parse_order(\n\u001b[1;32m 769\u001b[0m kwargs\u001b[38;5;241m.\u001b[39mpop(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124morder\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;28;01mNone\u001b[39;00m),\n\u001b[1;32m 770\u001b[0m {\u001b[38;5;28;01mTrue\u001b[39;00m: [\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mXV\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mnc\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mTSHS\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mSTRUCT\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mHSX\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mfdf\u001b[39m\u001b[38;5;124m\"\u001b[39m], \u001b[38;5;28;01mFalse\u001b[39;00m: \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mfdf\u001b[39m\u001b[38;5;124m\"\u001b[39m},\n\u001b[1;32m 771\u001b[0m output,\n\u001b[1;32m 772\u001b[0m )\n\u001b[1;32m 773\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m f \u001b[38;5;129;01min\u001b[39;00m order:\n\u001b[0;32m--> 774\u001b[0m v \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mgetattr\u001b[39;49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;124;43mf\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43m_r_lattice_\u001b[39;49m\u001b[38;5;132;43;01m{\u001b[39;49;00m\u001b[43mf\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mlower\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;132;43;01m}\u001b[39;49;00m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m)\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 775\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m v \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m:\n\u001b[1;32m 776\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m v\n",
"File \u001b[0;32m~/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.12/site-packages/sisl/io/siesta/fdf.py:781\u001b[0m, in \u001b[0;36mfdfSileSiesta._r_lattice_fdf\u001b[0;34m(self, *args, **kwargs)\u001b[0m\n\u001b[1;32m 779\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21m_r_lattice_fdf\u001b[39m(\u001b[38;5;28mself\u001b[39m, \u001b[38;5;241m*\u001b[39margs, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mkwargs):\n\u001b[1;32m 780\u001b[0m \u001b[38;5;250m \u001b[39m\u001b[38;5;124;03m\"\"\"Returns `Lattice` object from the FDF file\"\"\"\u001b[39;00m\n\u001b[0;32m--> 781\u001b[0m s \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mLatticeConstant\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43munit\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mAng\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m)\u001b[49m\n\u001b[1;32m 782\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m s \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m:\n\u001b[1;32m 783\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m SileError(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mCould not find LatticeConstant in file\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n",
"File \u001b[0;32m~/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.12/site-packages/sisl/io/sile.py:707\u001b[0m, in \u001b[0;36msile_fh_open.<locals>._wrapper.<locals>.pre_open\u001b[0;34m(self, *args, **kwargs)\u001b[0m\n\u001b[1;32m 705\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mhasattr\u001b[39m(\u001b[38;5;28mself\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mfh\u001b[39m\u001b[38;5;124m\"\u001b[39m):\n\u001b[1;32m 706\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m func(\u001b[38;5;28mself\u001b[39m, \u001b[38;5;241m*\u001b[39margs, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mkwargs)\n\u001b[0;32m--> 707\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m \u001b[38;5;28mself\u001b[39m:\n\u001b[1;32m 708\u001b[0m reset(\u001b[38;5;28mself\u001b[39m)\n\u001b[1;32m 709\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m func(\u001b[38;5;28mself\u001b[39m, \u001b[38;5;241m*\u001b[39margs, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mkwargs)\n",
"File \u001b[0;32m~/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.12/site-packages/sisl/io/sile.py:1107\u001b[0m, in \u001b[0;36mSile.__enter__\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 1105\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21m__enter__\u001b[39m(\u001b[38;5;28mself\u001b[39m):\n\u001b[1;32m 1106\u001b[0m \u001b[38;5;250m \u001b[39m\u001b[38;5;124;03m\"\"\"Opens the output file and returns it self\"\"\"\u001b[39;00m\n\u001b[0;32m-> 1107\u001b[0m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_open\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 1108\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mself\u001b[39m\n",
"File \u001b[0;32m~/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.12/site-packages/sisl/io/sile.py:1098\u001b[0m, in \u001b[0;36mSile._open\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 1096\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mfh \u001b[38;5;241m=\u001b[39m gzip\u001b[38;5;241m.\u001b[39mopen(\u001b[38;5;28mstr\u001b[39m(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mfile), mode\u001b[38;5;241m=\u001b[39m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_mode)\n\u001b[1;32m 1097\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m-> 1098\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mfh \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfile\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mopen\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_mode\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 1100\u001b[0m \u001b[38;5;66;03m# the file should restart the file-read (as per instructed)\u001b[39;00m\n\u001b[1;32m 1101\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_line \u001b[38;5;241m=\u001b[39m \u001b[38;5;241m0\u001b[39m\n",
"File \u001b[0;32m/opt/homebrew/Cellar/python@3.12/3.12.7_1/Frameworks/Python.framework/Versions/3.12/lib/python3.12/pathlib.py:1013\u001b[0m, in \u001b[0;36mPath.open\u001b[0;34m(self, mode, buffering, encoding, errors, newline)\u001b[0m\n\u001b[1;32m 1011\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mb\u001b[39m\u001b[38;5;124m\"\u001b[39m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;129;01min\u001b[39;00m mode:\n\u001b[1;32m 1012\u001b[0m encoding \u001b[38;5;241m=\u001b[39m io\u001b[38;5;241m.\u001b[39mtext_encoding(encoding)\n\u001b[0;32m-> 1013\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mio\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mopen\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mmode\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mbuffering\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mencoding\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43merrors\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mnewline\u001b[49m\u001b[43m)\u001b[49m\n",
"\u001b[0;31mFileNotFoundError\u001b[0m: [Errno 2] No such file or directory: 'Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf'"
]
}
],
"outputs": [],
"source": [
"# digestion of the input\n",
"# read in geometry and hamiltonian\n",
@ -126,19 +106,30 @@
},
{
"cell_type": "code",
"execution_count": null,
"execution_count": 15,
"metadata": {},
"outputs": [],
"outputs": [
{
"data": {
"text/plain": [
"-5.82448514"
]
},
"execution_count": 15,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# WE WILL NOT NEED THIS!!\n",
"eigfile=sisl.io.siesta.eigSileSiesta('./Fe3GeTe2/Fe3GeTe2.EIG')\n",
"eigfile=sisl.io.siesta.eigSileSiesta('/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.EIG')\n",
"EF=eigfile.read_fermi_level()\n",
"EF"
]
},
{
"cell_type": "code",
"execution_count": 7,
"execution_count": 16,
"metadata": {},
"outputs": [],
"source": [
@ -211,12 +202,12 @@
},
{
"cell_type": "code",
"execution_count": null,
"execution_count": 17,
"metadata": {},
"outputs": [],
"source": [
"# collecting information for all proposed rotations, this might generate a lot of unnceessary data\n",
"# information beeing collected: \n",
"# information being collected: \n",
"# - matrices rotating the direction of the exchange field to the proposed reference direction\n",
"# - rotated xc field \n",
"# - single commutators of the unit cell localized exchange field for the two variations perpendicular to the reference direction\n",
@ -265,7 +256,7 @@
},
{
"cell_type": "code",
"execution_count": null,
"execution_count": 18,
"metadata": {},
"outputs": [],
"source": [
@ -275,9 +266,21 @@
},
{
"cell_type": "code",
"execution_count": null,
"execution_count": 19,
"metadata": {},
"outputs": [],
"outputs": [
{
"ename": "NameError",
"evalue": "name 'magn_ent_idices' is not defined",
"output_type": "error",
"traceback": [
"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
"\u001b[0;31mNameError\u001b[0m Traceback (most recent call last)",
"Cell \u001b[0;32mIn[19], line 20\u001b[0m\n\u001b[1;32m 17\u001b[0m GK\u001b[38;5;241m=\u001b[39mvecs\u001b[38;5;129m@np\u001b[39m\u001b[38;5;241m.\u001b[39mdiag(\u001b[38;5;241m1\u001b[39m\u001b[38;5;241m/\u001b[39m(ze\u001b[38;5;241m-\u001b[39mvals))\u001b[38;5;129m@vecs\u001b[39m\u001b[38;5;241m.\u001b[39mconj()\u001b[38;5;241m.\u001b[39mT\n\u001b[1;32m 19\u001b[0m \u001b[38;5;66;03m#phase=np.exp(1j*np.dot(np.dot(k,dh.rcell),offset))\u001b[39;00m\n\u001b[0;32m---> 20\u001b[0m Gii\u001b[38;5;241m=\u001b[39mGK[\u001b[43mmagn_ent_idices\u001b[49m[ai],:][:,magn_ent_idices[ai]]\n\u001b[1;32m 21\u001b[0m Gjj\u001b[38;5;241m=\u001b[39mGK[magn_ent_idices[ai],:][:,magn_ent_idices[ai]]\n\u001b[1;32m 22\u001b[0m Gij\u001b[38;5;241m=\u001b[39mGK[magn_ent_idices[ai],:][:,magn_ent_idices[ai]]\u001b[38;5;241m*\u001b[39mnp\u001b[38;5;241m.\u001b[39mexp(\u001b[38;5;241m-\u001b[39mk\u001b[38;5;129m@offset\u001b[39m\u001b[38;5;241m*\u001b[39m\u001b[38;5;241m2\u001b[39m\u001b[38;5;241m*\u001b[39mnp\u001b[38;5;241m.\u001b[39mpi)\n",
"\u001b[0;31mNameError\u001b[0m: name 'magn_ent_idices' is not defined"
]
}
],
"source": [
"#This goes inside the for loop for k \n",
"k = np.array([0,0.1,0.0])\n",
@ -714,7 +717,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.12.7"
"version": "3.9.6"
}
},
"nbformat": 4,

36
tests/test_useful.py
Unescape View File

@ -39,6 +39,42 @@ def test_comm(a, b, c):
"dirs, NUMK, out",
[
("", 10, np.array([[0, 0, 0]])),
(
"x",
10,
np.array(
[
[0.0, 0.0, 0.0],
[0.1, 0.0, 0.0],
[0.2, 0.0, 0.0],
[0.3, 0.0, 0.0],
[0.4, 0.0, 0.0],
[0.5, 0.0, 0.0],
[0.6, 0.0, 0.0],
[0.7, 0.0, 0.0],
[0.8, 0.0, 0.0],
[0.9, 0.0, 0.0],
]
)
),
(
"xy",
3,
np.array(
[
[0.0, 0.0, 0.0],
[0.33333333, 0.0, 0.0],
[0.66666667, 0.0, 0.0],
[0.0, 0.33333333, 0.0],
[0.0, 0.66666667, 0.0],
[0.33333333, 0.33333333, 0.0],
[0.33333333, 0.66666667, 0.0],
[0.66666667, 0.33333333, 0.0],
[0.66666667, 0.66666667, 0.0],
]
),
),
),
],
)
def test_make_kset(dirs, NUMK, out):

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