SA-CASSCF Nonadiabatic Coupling Vectors The to_gpu function to convert pyscf objects to gpu4pyscf objects. 4th, and 5th order XC derivatives. Improved DIIS with damping for gapless systems. CPHF solver with level shift for gapless systems. The memory footprint for rsdf_builder and rsjk_builder...
(f2, mol, coeff, energy, occ) # mc = mcscf.CASSCF(mf, 10, 10) mc.kernel() nmo = mc.ncore + mc.ncas nelecas = mc.nelecas[0] + mc.nelecas[1] casdm1, casdm2 = mc.fcisolver.make_rdm12(mc.ci, mc.ncas, mc.nelecas) rdm1, rdm2 = mcscf.addons._make_rdm12_on_mo(c...