pyscf.soscf package#

Submodules#

pyscf.soscf.ciah module#

class pyscf.soscf.ciah.CIAHOptimizerMixin[source]#

Bases: object

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#

cost_function(u)[source]#

extract_rotation(dr, u0=1)[source]#

gen_g_hop(u)[source]#

get_grad(u)[source]#

kf_interval = 5#

kf_trust_region = 5#

max_iters = 10#

max_stepsize = 0.05#

pack_uniq_var(mat)[source]#

unpack_uniq_var(v)[source]#

pyscf.soscf.ciah.davidson_cc(h_op, g_op, precond, x0, tol=1e-10, xs=[], ax=[], max_cycle=30, lindep=1e-14, dot=<function dot>, verbose=2)[source]#

pyscf.soscf.ciah.expmat(a)[source]#

pyscf.soscf.ciah.rotate_orb_cc(iah, u0, conv_tol_grad=None, verbose=3)[source]#

pyscf.soscf.newton_ah module#

Co-iterative augmented hessian second order SCF solver (CIAH-SOSCF)

pyscf.soscf.newton_ah.expmat(a)[source]#

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]#

pyscf.soscf.newton_ah.newton(mf)[source]#

Co-iterative augmented hessian (CIAH) second order SCF solver

Examples:

>>> mol = gto.M(atom='H 0 0 0; H 0 0 1.1', basis='cc-pvdz')
>>> mf = scf.RHF(mol).run(conv_tol=.5)
>>> mf = scf.newton(mf).set(conv_tol=1e-9)
>>> mf.kernel()
-1.0811707843774987

pyscf.soscf.newton_ah.project_mol(mol, dual_basis={})[source]#

pyscf.soscf.newton_ah.remove_soscf(mf)[source]#

Remove the SOSCF decorator

Module contents#