| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/ |
| H A D | sfx2c1e.py | 78 def get_hcore(self, mol=None): member in sfx2c1e.SFX2C1E_SCF
156 def get_hcore(self, mol=None): member in SpinFreeX2C
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| H A D | x2c.py | 68 def get_hcore(self, mol=None): member in X2C
273 def get_hcore(mol): function
368 def get_hcore(self, mol=None): member in X2C_UHF
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/x2c/test/ |
| H A D | test_x2c.py | 80 vneG = rhoG * coulG
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/qmmm/ |
| H A D | itrf.py | 125 def get_hcore(self, mol=None): member in qmmm_for_scf.QMMM
259 def get_hcore(self, mol=None): member in qmmm_grad_for_scf.QMMM
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
| H A D | dhf.py | 74 def get_hcore(mol): function
131 def get_hcore(self, mol=None): member in GradientsMixin
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| H A D | rhf.py | 109 def get_hcore(mol): function
302 def get_hcore(self, mol=None): member in GradientsMixin
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
| H A D | scfint.py | 37 def get_hcore(cell, kpt=None): function
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| H A D | ghf.py | 74 def get_hcore(self, cell=None, kpt=None): member in GHF
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| H A D | kghf.py | 122 def get_hcore(self, cell=None, kpts=None): member in KGHF
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| H A D | hf.py | 75 def get_hcore(cell, kpt=np.zeros(3)): function
580 def get_hcore(self, cell=None, kpt=None): member in SCF
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| H A D | khf.py | 86 def get_hcore(mf, cell=None, kpts=None): function
611 get_hcore = get_hcore variable in KSCF
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/hessian/ |
| H A D | rhf.py | 248 def get_hcore(mol): function
485 def get_hcore(self, mol=None): member in Hessian
504 def get_hcore(iatm, jatm): function
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/grad/ |
| H A D | krhf.py | 86 def get_hcore(cell, kpts): function
291 def get_hcore(self, cell=None, kpts=None): member in GradientsMixin
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/solvent/ |
| H A D | _attach_solvent.py | 213 def get_hcore(self, mol=None): member in _for_casscf.CASSCFWithSolvent
300 def get_hcore(self, mol=None): member in _for_casci.CASCIWithSolvent
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| /dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/hamiltonian/ |
| H A D | converter.py | 502 def read_common_input(filename, get_hcore=True): argument
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
| H A D | dhf.py | 166 def get_hcore(mol): function
452 def get_hcore(self, mol=None): member in DHF
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| H A D | ghf.py | 386 def get_hcore(self, mol=None): member in GHF
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| H A D | hf.py | 301 def get_hcore(mol): function
1498 def get_hcore(self, mol=None): member in SCF
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/ |
| H A D | ucasci.py | 214 def get_hcore(self, mol=None): member in UCASCI
|