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"\n",
"# Wannier localization"
]
},
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"cell_type": "code",
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"id": "3cd6e4e0",
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"outputs": [],
"source": [
"import pathlib\n",
"\n",
"import numpy as np\n",
"\n",
"from eminus import Atoms, read, SCF\n",
"from eminus.extras import view\n",
"from eminus.localizer import get_wannier, wannier_cost\n",
"from eminus.orbitals import FLO, SCDM, WO\n",
"from eminus.tools import orbital_center"
]
},
{
"cell_type": "code",
"execution_count": 2,
"id": "56855ec6",
"metadata": {},
"outputs": [
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"name": "stdout",
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"text": [
"XYZ file comment: \"Experimental geometry from CCCBDB: https://cccbdb.nist.gov/exp2x.asp?casno=74828&charge=0\"\n",
"Start auto minimization...\n",
"Method Iteration Etot [Eh] dEtot [Eh] |Gradient| \n",
"pccg 1 +18.061427 \n",
"pccg 2 +7.881450 -1.0180e+01 [+1.05e+04] \n",
"pccg 3 +0.099586 -7.7819e+00 [+1.87e+03] \n",
"pccg 4 -4.096798 -4.1964e+00 [+3.10e+02] \n",
"pccg 5 -6.145812 -2.0490e+00 [+5.75e+01] \n",
"pccg 6 -6.874551 -7.2874e-01 [+1.02e+01] \n",
"pccg 7 -7.285784 -4.1123e-01 [+2.95e+00] \n",
"pccg 8 -7.577908 -2.9212e-01 [+3.02e+00] \n",
"pccg 9 -7.787117 -2.0921e-01 [+1.35e+00] \n",
"pccg 10 -7.857628 -7.0510e-02 [+2.89e-01] \n",
"pccg 11 -7.875693 -1.8065e-02 [+6.94e-02] \n",
"pccg 12 -7.879606 -3.9137e-03 [+1.64e-02] \n",
"pccg 13 -7.880591 -9.8423e-04 [+4.26e-03] \n",
"pccg 14 -7.880813 -2.2256e-04 [+9.53e-04] \n",
"pccg 15 -7.880863 -4.9429e-05 [+2.08e-04] \n",
"pccg 16 -7.880875 -1.2336e-05 [+5.59e-05] \n",
"pccg 17 -7.880877 -2.2595e-06 [+1.01e-05] \n",
"pccg 18 -7.880878 -5.3147e-07 [+2.19e-06] \n",
"pccg 19 -7.880878 -1.4534e-07 [+6.02e-07] \n",
"pccg 20 -7.880878 -3.6440e-08 [+1.55e-07] \n",
"SCF converged after 20 iterations.\n",
"Total SCF time: 5.91427 s\n",
"Etot = -7.880877999 Eh\n"
]
}
],
"source": [
"# Run an initial calculation for methane\n",
"atoms = Atoms(*read(\"CH4.xyz\"), ecut=15, center=True)\n",
"scf = SCF(atoms)\n",
"scf.run();"
]
},
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"execution_count": 3,
"id": "020cf835",
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"# Calculate the SCDMs to have pre-localized orbitals\n",
"scdm = SCDM(scf)"
]
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"execution_count": 4,
"id": "47504e58",
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"name": "stdout",
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"text": [
"Wannier localizer converged after 15 iterations.\n"
]
}
],
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"# Do the Wannier localization\n",
"# The resulting orbitals are equivalent to Foster-Boys orbitals, but with periodic boundary conditions\n",
"wannier = get_wannier(atoms, scdm)"
]
},
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"execution_count": 5,
"id": "8f27bb24",
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"name": "stdout",
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"text": [
"Costs:\n",
"[2.60730048 2.66311286 2.71520219 2.76391029]\n",
"\n",
"SCDM spreads = [[2.60730048 2.66311286 2.71520219 2.76391029]]\n",
"SCDM spread = 10.74952581703485\n"
]
}
],
"source": [
"# Compare the initial SCDM spreads to the Wannier spreads\n",
"scdm_spreads = wannier_cost(atoms, scdm)\n",
"print(f\"\\nSCDM spreads = {scdm_spreads}\")\n",
"print(f\"SCDM spread = {np.sum(scdm_spreads)}\")"
]
},
{
"cell_type": "code",
"execution_count": 6,
"id": "a0632df3",
"metadata": {},
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"name": "stdout",
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"text": [
"Costs:\n",
"[2.6820577 2.68206874 2.68206274 2.68211308]\n",
"Wannier spreads = [[2.6820577 2.68206874 2.68206274 2.68211308]]\n",
"Wannier spread = 10.728302260338978\n"
]
}
],
"source": [
"# The Wannier orbitals are a bit more localized, and all orbitals are evenly localized\n",
"wannier_spreads = wannier_cost(atoms, wannier)\n",
"print(f\"Wannier spreads = {wannier_spreads}\")\n",
"print(f\"Wannier spread = {np.sum(wannier_spreads)}\")"
]
},
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"cell_type": "code",
"execution_count": 7,
"id": "58a92a77",
"metadata": {},
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"text": [
"Wannier localizer converged after 15 iterations.\n",
"Write CH4_WO_k0_0.cube...\n",
"Write CH4_WO_k0_1.cube...\n",
"Write CH4_WO_k0_2.cube...\n",
"Write CH4_WO_k0_3.cube...\n"
]
}
],
"source": [
"# All of the above can be done with one function call, also save the orbitals\n",
"WO(scf, write_cubes=True);"
]
},
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