pyscf.df.grad package

Submodules

pyscf.df.grad.rhf module

pyscf.df.grad.rhf.Grad

alias of pyscf.df.grad.rhf.Gradients

class pyscf.df.grad.rhf.Gradients(mf)[source]

Bases: pyscf.grad.rhf.Gradients

Restricted density-fitting Hartree-Fock gradients

extra_force(atom_id, envs)[source]

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)[source]
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

get_k(mol=None, dm=None, hermi=0)[source]
get_veff(mol=None, dm=None)[source]
pyscf.df.grad.rhf.get_jk(mf_grad, mol=None, dm=None, hermi=0, with_j=True, with_k=True)[source]

pyscf.df.grad.rks module

pyscf.df.grad.rks.Grad

alias of pyscf.df.grad.rks.Gradients

class pyscf.df.grad.rks.Gradients(mf)[source]

Bases: pyscf.grad.rks.Gradients

extra_force(atom_id, envs)[source]

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)[source]
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

get_k(mol=None, dm=None, hermi=0)[source]
get_veff(mol=None, dm=None)

Coulomb + XC functional

pyscf.df.grad.rks.get_veff(ks_grad, mol=None, dm=None)[source]

Coulomb + XC functional

pyscf.df.grad.uhf module

pyscf.df.grad.uhf.Grad

alias of pyscf.df.grad.uhf.Gradients

class pyscf.df.grad.uhf.Gradients(mf)[source]

Bases: pyscf.grad.uhf.Gradients

Unrestricted density-fitting Hartree-Fock gradients

extra_force(atom_id, envs)[source]

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)[source]
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

get_k(mol=None, dm=None, hermi=0)[source]
get_veff(mol=None, dm=None)[source]

pyscf.df.grad.uks module

pyscf.df.grad.uks.Grad

alias of pyscf.df.grad.uks.Gradients

class pyscf.df.grad.uks.Gradients(mf)[source]

Bases: pyscf.grad.uks.Gradients

extra_force(atom_id, envs)[source]

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)[source]
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

get_k(mol=None, dm=None, hermi=0)[source]
get_veff(mol=None, dm=None)

Coulomb + XC functional

pyscf.df.grad.uks.get_veff(ks_grad, mol=None, dm=None)[source]

Coulomb + XC functional

Module contents