def _mo_without_core(gw, mo):
return mo[:, get_frozen_mask(gw)]
def _mo_energy_without_core(gw, mo_energy):
return mo_energy[get_frozen_mask(gw)]
def _mo_without_core(rpa, mo):
return mo[:, get_frozen_mask(rpa)]
def __init__(self, cc, mo_coeff=None, method='incore', ao2mofn=ao2mo.full):
cput0 = (time.clock(), time.time())
moidx = get_frozen_mask(cc)
if mo_coeff is None:
self.mo_coeff = mo_coeff = cc.mo_coeff[:, moidx]
else: # If mo_coeff is not canonical orbital
self.mo_coeff = mo_coeff = mo_coeff[:, moidx]
dm = cc._scf.make_rdm1(cc.mo_coeff, cc.mo_occ)
fockao = cc._scf.get_hcore() + cc._scf.get_veff(cc.mol, dm)
self.fock = reduce(numpy.dot, (mo_coeff.T, fockao, mo_coeff))
nocc = cc.nocc
nmo = cc.nmo
nvir = nmo - nocc
mem_incore, mem_outcore, mem_basic = _mem_usage(nocc, nvir)
mem_now = lib.current_memory()[0]
log = logger.Logger(cc.stdout, cc.verbose)
if (method == 'incore' and (mem_incore + mem_now < cc.max_memory)
or cc.mol.incore_anyway):
if ao2mofn == ao2mo.full:
if cc._scf._eri is not None:
eri = ao2mo.restore(1, ao2mofn(cc._scf._eri, mo_coeff),
nmo)
else:
eri = ao2mo.restore(
1, ao2mofn(cc._scf.mol, mo_coeff, compact=0), nmo)
else:
eri = ao2mofn(cc._scf.mol,
(mo_coeff, mo_coeff, mo_coeff, mo_coeff),
compact=0)
if mo_coeff.dtype == np.float: eri = eri.real
eri = eri.reshape((nmo, ) * 4)
self.dtype = eri.dtype
self.oooo = eri[:nocc, :nocc, :nocc, :nocc].copy()
self.ooov = eri[:nocc, :nocc, :nocc, nocc:].copy()
self.ovoo = eri[:nocc, nocc:, :nocc, :nocc].copy()
self.oovo = eri[:nocc, :nocc, nocc:, :nocc].copy()
self.ovov = eri[:nocc, nocc:, :nocc, nocc:].copy()
self.oovv = eri[:nocc, :nocc, nocc:, nocc:].copy()
self.ovvo = eri[:nocc, nocc:, nocc:, :nocc].copy()
self.ovvv = eri[:nocc, nocc:, nocc:, nocc:].copy()
elif hasattr(cc._scf, 'with_df') and cc._scf.with_df:
raise NotImplementedError
else:
orbo = mo_coeff[:, :nocc]
self.dtype = mo_coeff.dtype
ds_type = mo_coeff.dtype.char
self.feri = lib.H5TmpFile()
self.oooo = self.feri.create_dataset('oooo',
(nocc, nocc, nocc, nocc),
ds_type)
self.ooov = self.feri.create_dataset('ooov',
(nocc, nocc, nocc, nvir),
ds_type)
self.ovoo = self.feri.create_dataset('ovoo',
(nocc, nvir, nocc, nocc),
ds_type)
self.oovo = self.feri.create_dataset('oovo',
(nocc, nocc, nvir, nocc),
ds_type)
self.ovov = self.feri.create_dataset('ovov',
(nocc, nvir, nocc, nvir),
ds_type)
self.oovv = self.feri.create_dataset('oovv',
(nocc, nocc, nvir, nvir),
ds_type)
self.ovvo = self.feri.create_dataset('ovvo',
(nocc, nvir, nvir, nocc),
ds_type)
self.ovvv = self.feri.create_dataset('ovvv',
(nocc, nvir, nvir, nvir),
ds_type)
cput1 = time.clock(), time.time()
# <ij||pq> = <ij|pq> - <ij|qp> = (ip|jq) - (iq|jp)
tmpfile2 = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR)
ao2mo.general(cc.mol, (orbo, mo_coeff, mo_coeff, mo_coeff),
tmpfile2.name, 'aa')
with h5py.File(tmpfile2.name) as f:
buf = numpy.empty((nmo, nmo, nmo))
for i in range(nocc):
lib.unpack_tril(f['aa'][i * nmo:(i + 1) * nmo], out=buf)
self.oooo[i] = buf[:nocc, :nocc, :nocc]
self.ooov[i] = buf[:nocc, :nocc, nocc:]
self.ovoo[i] = buf[nocc:, :nocc, :nocc]
self.ovov[i] = buf[nocc:, :nocc, nocc:]
self.oovo[i] = buf[:nocc, nocc:, :nocc]
self.oovv[i] = buf[:nocc, nocc:, nocc:]
self.ovvo[i] = buf[nocc:, nocc:, :nocc]
self.ovvv[i] = buf[nocc:, nocc:, nocc:]
del (f['aa'])
buf = None
cput1 = log.timer_debug1('transforming oopq, ovpq', *cput1)
log.timer('GW integral transformation', *cput0)
def _mo_energy_without_core(rpa, mo_energy):
return mo_energy[get_frozen_mask(rpa)]