| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/test/ |
| H A D | test_uks.py | 103 exc0 = dft.numint.nr_uks(mf._numint, mol, grids0, mf.xc, dm0)[1]
104 exc1 = dft.numint.nr_uks(mf1._numint, mol1, grids1, mf1.xc, dm0)[1]
110 exc0_w = dft.numint.nr_uks(mf._numint, mol, grids0_w, mf.xc, dm0)[1]
111 exc0_c = dft.numint.nr_uks(mf._numint, mol1, grids0_c, mf.xc, dm0)[1]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
| H A D | uks.py | 53 n, exc, vxc = multigrid.nr_uks(ks.with_df, ks.xc, dm, hermi,
78 n, exc, vxc = ks._numint.nr_uks(cell, ks.grids, ks.xc, dm, 0,
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| H A D | numint.py | 378 def nr_uks(ni, cell, grids, xc_code, dms, spin=1, relativity=0, hermi=0, function
535 nr_uks_vxc = nr_uks
957 return self.nr_uks(cell, grids, xc_code, dms, hermi,
974 @lib.with_doc(nr_uks.__doc__)
975 def nr_uks(self, cell, grids, xc_code, dms, hermi=0, member in NumInt
982 return ni.nr_uks(cell, grids, xc_code, dms.reshape(-1,1,nao,nao),
985 return nr_uks(self, cell, grids, xc_code, dms,
1119 return self.nr_uks(cell, grids, xc_code, dms, hermi,
1137 @lib.with_doc(nr_uks.__doc__)
1138 def nr_uks(self, cell, grids, xc_code, dms, hermi=0, kpts=None, kpts_band=None, member in KNumInt
[all …]
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| H A D | kuks.py | 52 n, exc, vxc = multigrid.nr_uks(ks.with_df, ks.xc, dm, hermi,
72 n, exc, vxc = ks._numint.nr_uks(cell, ks.grids, ks.xc, dm, 0,
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| H A D | multigrid.py | 1021 def nr_uks(mydf, xc_code, dm_kpts, hermi=1, kpts=None, function
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/test/ |
| H A D | test_multigrid.py | 203 n, exc0, ref = ni.nr_uks(cell_orth, mydf.grids, xc, dm1, 0)
206 n, exc1, vxc = multigrid.nr_uks(mydf, xc, dm1, hermi=0, with_j=True)
214 n, exc0, ref = ni.nr_uks(cell_orth, mydf.grids, xc, dm1, 0)
217 n, exc1, vxc = multigrid.nr_uks(mydf, xc, dm1, hermi=0, with_j=True)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/ |
| H A D | gks.py | 62 n, exc, vxc = ni.nr_uks(mol, ks.grids, ks.xc, (dm_a,dm_b), max_memory=max_memory)
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| H A D | uks.py | 61 n, exc, vxc = ni.nr_uks(mol, ks.grids, ks.xc, dm, max_memory=max_memory)
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| H A D | numint.py | 950 def nr_uks(ni, mol, grids, xc_code, dms, relativity=0, hermi=0, function
1135 nr_uks_vxc = nr_uks
1938 return self.nr_uks(mol, grids, xc_code, dms, relativity, hermi,
1956 nr_uks = nr_uks variable in NumInt
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