def h1e_for_cas(casci, mo_coeff=None, ncas=None, ncore=None):
'''CAS sapce one-electron hamiltonian for UHF-CASCI or UHF-CASSCF
Args:
casci : a U-CASSCF/U-CASCI object or UHF object
'''
if mo_coeff is None: mo_coeff = casci.mo_coeff
if ncas is None: ncas = casci.ncas
if ncore is None: ncore = casci.ncore
mo_core = (mo_coeff[0][:, :ncore[0]], mo_coeff[1][:, :ncore[1]])
mo_cas = (mo_coeff[0][:, ncore[0]:ncore[0] + ncas],
mo_coeff[1][:, ncore[1]:ncore[1] + ncas])
hcore = casci.get_hcore()
energy_core = casci.energy_nuc()
if mo_core[0].size == 0 and mo_core[1].size == 0:
corevhf = (0, 0)
else:
core_dm = (numpy.dot(mo_core[0],
mo_core[0].T), numpy.dot(mo_core[1],
mo_core[1].T))
corevhf = casci.get_veff(casci.mol, core_dm)
energy_core += numpy.einsum('ij,ji', core_dm[0], hcore[0])
energy_core += numpy.einsum('ij,ji', core_dm[1], hcore[1])
energy_core += numpy.einsum('ij,ji', core_dm[0], corevhf[0]) * .5
energy_core += numpy.einsum('ij,ji', core_dm[1], corevhf[1]) * .5
h1eff = (reduce(numpy.dot,
(mo_cas[0].T, hcore[0] + corevhf[0], mo_cas[0])),
reduce(numpy.dot,
(mo_cas[1].T, hcore[1] + corevhf[1], mo_cas[1])))
return h1eff, energy_core
def h1e_for_cas(casci, mo_coeff=None, ncas=None, ncore=None):
'''CAS sapce one-electron hamiltonian for UHF-CASCI or UHF-CASSCF
Args:
casci : a U-CASSCF/U-CASCI object or UHF object
'''
if mo_coeff is None: mo_coeff = casci.mo_coeff
if ncas is None: ncas = casci.ncas
if ncore is None: ncore = casci.ncore
mo_core =(mo_coeff[0][:,:ncore[0]], mo_coeff[1][:,:ncore[1]])
mo_cas = (mo_coeff[0][:,ncore[0]:ncore[0]+ncas],
mo_coeff[1][:,ncore[1]:ncore[1]+ncas])
hcore = casci.get_hcore()
energy_core = casci.energy_nuc()
if mo_core[0].size == 0 and mo_core[1].size == 0:
corevhf = (0,0)
else:
core_dm = (numpy.dot(mo_core[0], mo_core[0].T),
numpy.dot(mo_core[1], mo_core[1].T))
corevhf = casci.get_veff(casci.mol, core_dm)
energy_core += numpy.einsum('ij,ji', core_dm[0], hcore[0])
energy_core += numpy.einsum('ij,ji', core_dm[1], hcore[1])
energy_core += numpy.einsum('ij,ji', core_dm[0], corevhf[0]) * .5
energy_core += numpy.einsum('ij,ji', core_dm[1], corevhf[1]) * .5
h1eff = (reduce(numpy.dot, (mo_cas[0].T, hcore[0]+corevhf[0], mo_cas[0])),
reduce(numpy.dot, (mo_cas[1].T, hcore[1]+corevhf[1], mo_cas[1])))
return h1eff, energy_core