pyscf.df.grad package¶
Submodules¶
pyscf.df.grad.rhf module¶
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pyscf.df.grad.rhf.Grad¶ alias of
pyscf.df.grad.rhf.Gradients
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class
pyscf.df.grad.rhf.Gradients(mf)¶ Bases:
pyscf.grad.rhf.GradientsRestricted density-fitting Hartree-Fock gradients
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extra_force(atom_id, envs)¶ Hook for extra contributions in analytical gradients.
Contributions like the response of auxiliary basis in density fitting method, the grid response in DFT numerical integration can be put in this function.
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get_j(mol=None, dm=None, hermi=0)¶
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get_jk(mol=None, dm=None, hermi=0, with_j=True, with_k=True)¶ J = ((-nabla i) j| kl) D_lk K = ((-nabla i) j| kl) D_jk
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get_k(mol=None, dm=None, hermi=0)¶
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get_veff(mol=None, dm=None)¶
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pyscf.df.grad.rhf.get_jk(mf_grad, mol=None, dm=None, hermi=0, with_j=True, with_k=True)¶
pyscf.df.grad.rks module¶
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pyscf.df.grad.rks.Grad¶ alias of
pyscf.df.grad.rks.Gradients
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class
pyscf.df.grad.rks.Gradients(mf)¶ Bases:
pyscf.grad.rks.Gradients-
extra_force(atom_id, envs)¶ Hook for extra contributions in analytical gradients.
Contributions like the response of auxiliary basis in density fitting method, the grid response in DFT numerical integration can be put in this function.
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get_j(mol=None, dm=None, hermi=0)¶
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get_jk(mol=None, dm=None, hermi=0, with_j=True, with_k=True)¶ J = ((-nabla i) j| kl) D_lk K = ((-nabla i) j| kl) D_jk
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get_k(mol=None, dm=None, hermi=0)¶
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get_veff(mol=None, dm=None)¶ Coulomb + XC functional
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pyscf.df.grad.rks.get_veff(ks_grad, mol=None, dm=None)¶ Coulomb + XC functional
pyscf.df.grad.uhf module¶
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pyscf.df.grad.uhf.Grad¶ alias of
pyscf.df.grad.uhf.Gradients
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class
pyscf.df.grad.uhf.Gradients(mf)¶ Bases:
pyscf.grad.uhf.GradientsUnrestricted density-fitting Hartree-Fock gradients
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extra_force(atom_id, envs)¶ Hook for extra contributions in analytical gradients.
Contributions like the response of auxiliary basis in density fitting method, the grid response in DFT numerical integration can be put in this function.
-
get_j(mol=None, dm=None, hermi=0)¶
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get_jk(mol=None, dm=None, hermi=0, with_j=True, with_k=True)¶ J = ((-nabla i) j| kl) D_lk K = ((-nabla i) j| kl) D_jk
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get_k(mol=None, dm=None, hermi=0)¶
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get_veff(mol=None, dm=None)¶
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pyscf.df.grad.uks module¶
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pyscf.df.grad.uks.Grad¶ alias of
pyscf.df.grad.uks.Gradients
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class
pyscf.df.grad.uks.Gradients(mf)¶ Bases:
pyscf.grad.uks.Gradients-
extra_force(atom_id, envs)¶ Hook for extra contributions in analytical gradients.
Contributions like the response of auxiliary basis in density fitting method, the grid response in DFT numerical integration can be put in this function.
-
get_j(mol=None, dm=None, hermi=0)¶
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get_jk(mol=None, dm=None, hermi=0, with_j=True, with_k=True)¶ J = ((-nabla i) j| kl) D_lk K = ((-nabla i) j| kl) D_jk
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get_k(mol=None, dm=None, hermi=0)¶
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get_veff(mol=None, dm=None)¶ Coulomb + XC functional
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pyscf.df.grad.uks.get_veff(ks_grad, mol=None, dm=None)¶ Coulomb + XC functional