pyscfad.cc.rccsd

Restricted CCSD.

Two implementations share the amplitude equations of this module (amplitude_equation() and update_amps()):

• RCCSD is based on the legacy PySCF-derived Mole and SCF objects.

• RCCSDLite, a fully jittable implementation for the lightweight MoleLite / MolePad molecules and the SCFLite / SCFPad mean fields.

Classes

RCCSD(mf[, frozen, mo_coeff, mo_occ])
RCCSDLite(mf[, mo_coeff, mo_occ, nocc])	Restricted CCSD for the lightweight molecule and mean-field objects.

Functions

amplitude_equation(cc, t1, t2, eris)
init_amps(mycc, eris)	MP2 amplitudes, the initial guess of the CCSD iterations.
kernel(mycc[, eris, t1, t2])
mo_energy_denominators(mo_e_o, mo_e_v[, mo_mask])	Orbital-energy denominators \(\Delta_i^a\) and \(\Delta_{ij}^{ab}\).
restore_eri_s1(eri, nao)	Full (nao,)*4 AO integral tensor from an s1, s4 or s8 integral array, as returned by intor().
update_amps(cc, t1, t2, eris)