pyscf.soscf package¶
Submodules¶
pyscf.soscf.ciah module¶
- class pyscf.soscf.ciah.CIAHOptimizer[source]¶
Bases:
StreamObject
- ah_conv_tol = 1e-12¶
- ah_level_shift = 0¶
- ah_lindep = 1e-14¶
- ah_max_cycle = 30¶
- ah_start_cycle = 1¶
- ah_start_tol = 5.0¶
- ah_trust_region = 3.0¶
- conv_tol_grad = 0.0001¶
- kf_interval = 5¶
- kf_trust_region = 5¶
- max_iters = 10¶
- max_stepsize = 0.05¶
pyscf.soscf.newton_ah module¶
Co-iterative augmented hessian second order SCF solver (CIAH-SOSCF)
- pyscf.soscf.newton_ah.gen_g_hop_dhf(mf, mo_coeff, mo_occ, fock_ao=None, h1e=None, with_symmetry=False)[source]¶
- pyscf.soscf.newton_ah.gen_g_hop_ghf(mf, mo_coeff, mo_occ, fock_ao=None, h1e=None, with_symmetry=True)[source]¶
- pyscf.soscf.newton_ah.gen_g_hop_rhf(mf, mo_coeff, mo_occ, fock_ao=None, h1e=None, with_symmetry=True)[source]¶
- pyscf.soscf.newton_ah.gen_g_hop_rohf(mf, mo_coeff, mo_occ, fock_ao=None, h1e=None, with_symmetry=True)[source]¶
- pyscf.soscf.newton_ah.gen_g_hop_uhf(mf, mo_coeff, mo_occ, fock_ao=None, h1e=None, with_symmetry=True)[source]¶
- pyscf.soscf.newton_ah.kernel(mf, mo_coeff=None, mo_occ=None, dm=None, conv_tol=1e-10, conv_tol_grad=None, max_cycle=50, dump_chk=True, callback=None, verbose=3)[source]¶