def _ERIS(mc, mo, method='incore'):
nmo = mo.shape[1]
ncore = mc.ncore
ncas = mc.ncas
mem_incore, mem_outcore, mem_basic = mc_ao2mo._mem_usage(ncore, ncas, nmo)
mem_now = lib.current_memory()[0]
if (method == 'incore' and mc._scf._eri is not None and
(mem_incore+mem_now < mc.max_memory*.9) or
mc.mol.incore_anyway):
ppaa, papa, pacv, cvcv = trans_e1_incore(mc, mo)
else:
max_memory = max(2000, mc.max_memory-mem_now)
ppaa, papa, pacv, cvcv = \
trans_e1_outcore(mc, mo, max_memory=max_memory,
verbose=mc.verbose)
dmcore = numpy.dot(mo[:,:ncore], mo[:,:ncore].T)
vj, vk = mc._scf.get_jk(mc.mol, dmcore)
vhfcore = reduce(numpy.dot, (mo.T, vj*2-vk, mo))
eris = {}
eris['vhf_c'] = vhfcore
eris['ppaa'] = ppaa
eris['papa'] = papa
eris['pacv'] = pacv
eris['cvcv'] = cvcv
eris['h1eff'] = reduce(numpy.dot, (mo.T, mc.get_hcore(), mo)) + vhfcore
return eris
def _ERIS(mc, mo, method='incore'):
nmo = mo.shape[1]
ncore = mc.ncore
ncas = mc.ncas
mem_incore, mem_outcore, mem_basic = mc_ao2mo._mem_usage(ncore, ncas, nmo)
mem_now = lib.current_memory()[0]
if (method == 'incore' and mc._scf._eri is not None and
(mem_incore+mem_now < mc.max_memory*.9) or
mc.mol.incore_anyway):
ppaa, papa, pacv, cvcv = trans_e1_incore(mc, mo)
else:
max_memory = max(2000, mc.max_memory-mem_now)
ppaa, papa, pacv, cvcv = \
trans_e1_outcore(mc, mo, max_memory=max_memory,
verbose=mc.verbose)
dmcore = numpy.dot(mo[:,:ncore], mo[:,:ncore].T)
vj, vk = mc._scf.get_jk(mc.mol, dmcore)
vhfcore = reduce(numpy.dot, (mo.T, vj*2-vk, mo))
eris = {}
eris['vhf_c'] = vhfcore
eris['ppaa'] = ppaa
eris['papa'] = papa
eris['pacv'] = pacv
eris['cvcv'] = cvcv
eris['h1eff'] = reduce(numpy.dot, (mo.T, mc.get_hcore(), mo)) + vhfcore
return eris
