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# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. | ||
# | ||
# This program is free software: you can redistribute it and/or modify | ||
# it under the terms of the GNU General Public License as published by | ||
# the Free Software Foundation, either version 3 of the License, or | ||
# (at your option) any later version. | ||
# | ||
# This program is distributed in the hope that it will be useful, | ||
# but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | ||
# GNU General Public License for more details. | ||
# | ||
# You should have received a copy of the GNU General Public License | ||
# along with this program. If not, see <http://www.gnu.org/licenses/>. | ||
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from pyscf import gto | ||
from gpu4pyscf.dft import rks | ||
from gpu4pyscf.qmmm import chelpg | ||
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mol = gto.Mole() | ||
mol.verbose = 0 | ||
mol.output = None | ||
mol.atom = [ | ||
[1 , (1. , 0. , 0.000)], | ||
[1 , (0. , 1. , 0.000)], | ||
[1 , (0. , -1.517 , 1.177)], | ||
[1 , (0. , 1.517 , 1.177)] ] | ||
mol.basis = '631g' | ||
mol.unit = 'B' | ||
mol.build() | ||
mol.verbose = 6 | ||
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xc = 'b3lyp' | ||
mf = rks.RKS(mol, xc=xc) | ||
mf.grids.level = 5 | ||
mf.kernel() | ||
q = chelpg.eval_chelpg_layer_gpu(mf) | ||
print(q) # [ 0.04402311 0.11333945 -0.25767919 0.10031663] |
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from . import lib, grad, hessian, solvent, scf, dft | ||
__version__ = '0.6.3' | ||
__version__ = '0.6.4' |
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# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. | ||
# | ||
# This program is free software: you can redistribute it and/or modify | ||
# it under the terms of the GNU General Public License as published by | ||
# the Free Software Foundation, either version 3 of the License, or | ||
# (at your option) any later version. | ||
# | ||
# This program is distributed in the hope that it will be useful, | ||
# but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | ||
# GNU General Public License for more details. | ||
# | ||
# You should have received a copy of the GNU General Public License | ||
# along with this program. If not, see <http://www.gnu.org/licenses/>. | ||
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from gpu4pyscf.qmmm import chelpg |
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