pyscf.df.hessian package¶

Submodules¶

pyscf.df.hessian.rhf module¶

Non-relativistic RHF analytical Hessian with density-fitting approximation

Ref: [1] Efficient implementation of the analytic second derivatives of

Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations. Dmytro Bykov, Taras Petrenko, Robert Izsak, Simone Kossmann, Ute Becker, Edward Valeev, Frank Neese. Mol. Phys. 113, 1961 (2015)

class pyscf.df.hessian.rhf.Hessian(mf)¶

Bases: pyscf.hessian.rhf.Hessian

Non-relativistic restricted Hartree-Fock hessian

make_h1(mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None)¶

partial_hess_elec(mo_energy=None, mo_coeff=None, mo_occ=None, atmlst=None, max_memory=4000, verbose=None)¶: Partial derivative

pyscf.df.hessian.rhf.make_h1(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None)¶

pyscf.df.hessian.rhf.partial_hess_elec(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None, atmlst=None, max_memory=4000, verbose=None)¶

pyscf.df.hessian.rks module¶

Non-relativistic RKS analytical Hessian

class pyscf.df.hessian.rks.Hessian(mf)¶

Bases: pyscf.hessian.rks.Hessian

Non-relativistic RKS hessian

make_h1(mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None)¶

partial_hess_elec(mo_energy=None, mo_coeff=None, mo_occ=None, atmlst=None, max_memory=4000, verbose=None)¶: Partial derivative

pyscf.df.hessian.rks.make_h1(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None)¶

pyscf.df.hessian.rks.partial_hess_elec(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None, atmlst=None, max_memory=4000, verbose=None)¶

pyscf.df.hessian.uhf module¶

Non-relativistic UHF analytical Hessian

class pyscf.df.hessian.uhf.Hessian(mf)¶

Bases: pyscf.hessian.uhf.Hessian

Non-relativistic UHF hessian

make_h1(mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None)¶

partial_hess_elec(mo_energy=None, mo_coeff=None, mo_occ=None, atmlst=None, max_memory=4000, verbose=None)¶: Partial derivative

pyscf.df.hessian.uhf.make_h1(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None)¶

pyscf.df.hessian.uhf.partial_hess_elec(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None, atmlst=None, max_memory=4000, verbose=None)¶

pyscf.df.hessian.uks module¶

Non-relativistic UKS analytical Hessian

class pyscf.df.hessian.uks.Hessian(mf)¶

Bases: pyscf.hessian.uks.Hessian