def _init_df_eris(cc, eris):
from pyscf.pbc.df import df
from pyscf.ao2mo import _ao2mo
if cc._scf.with_df._cderi is None:
cc._scf.with_df.build()
cell = cc._scf.cell
if cell.dimension == 2:
# 2D ERIs are not positive definite. The 3-index tensors are stored in
# two part. One corresponds to the positive part and one corresponds
# to the negative part. The negative part is not considered in the
# DF-driven CCSD implementation.
raise NotImplementedError
nocc = cc.nocc
nmo = cc.nmo
nvir = nmo - nocc
nao = cell.nao_nr()
kpts = cc.kpts
nkpts = len(kpts)
naux = cc._scf.with_df.get_naoaux()
if gamma_point(kpts):
dtype = np.double
else:
dtype = np.complex128
dtype = np.result_type(dtype, *eris.mo_coeff)
eris.Lpv = Lpv = np.empty((nkpts, nkpts), dtype=object)
with h5py.File(cc._scf.with_df._cderi, 'r') as f:
kptij_lst = f['j3c-kptij'].value
tao = []
ao_loc = None
for ki, kpti in enumerate(kpts):
for kj, kptj in enumerate(kpts):
kpti_kptj = np.array((kpti, kptj))
Lpq = np.asarray(df._getitem(f, 'j3c', kpti_kptj, kptij_lst))
mo = np.hstack((eris.mo_coeff[ki], eris.mo_coeff[kj][:,
nocc:]))
mo = np.asarray(mo, dtype=dtype, order='F')
if dtype == np.double:
out = _ao2mo.nr_e2(Lpq,
mo, (0, nmo, nmo, nmo + nvir),
aosym='s2')
else:
#Note: Lpq.shape[0] != naux if linear dependency is found in auxbasis
if Lpq[0].size != nao**2: # aosym = 's2'
Lpq = lib.unpack_tril(Lpq).astype(np.complex128)
out = _ao2mo.r_e2(Lpq, mo, (0, nmo, nmo, nmo + nvir), tao,
ao_loc)
Lpv[ki, kj] = out.reshape(-1, nmo, nvir)
return eris
def _init_cis_df_eris(cis, eris):
"""Add 3-center electron repulsion integrals, i.e. (L|pq), in `eris`,
where `L` denotes DF auxiliary basis functions and `p` and `q` canonical
crystalline orbitals. Note that `p` and `q` contain kpt indices `kp` and `kq`,
and the third kpt index `kL` is determined by the conservation of momentum.
Arguments:
cis {KCIS} -- A KCIS instance
eris {_CIS_ERIS} -- A _CIS_ERIS instance to which we want to add 3c ints
Returns:
_CIS_ERIS -- A _CIS_ERIS instance with 3c ints
"""
from pyscf.pbc.df import df
from pyscf.ao2mo import _ao2mo
from pyscf.pbc.lib.kpts_helper import gamma_point
log = logger.Logger(cis.stdout, cis.verbose)
if cis._scf.with_df._cderi is None:
cis._scf.with_df.build()
cell = cis._scf.cell
if cell.dimension == 2:
# 2D ERIs are not positive definite. The 3-index tensors are stored in
# two part. One corresponds to the positive part and one corresponds
# to the negative part. The negative part is not considered in the
# DF-driven CCSD implementation.
raise NotImplementedError
nocc = cis.nocc
nmo = cis.nmo
nao = cell.nao_nr()
kpts = cis.kpts
nkpts = len(kpts)
if gamma_point(kpts):
dtype = np.double
else:
dtype = np.complex128
eris.dtype = dtype = np.result_type(dtype, *eris.mo_coeff)
eris.Lpq_mo = Lpq_mo = np.empty((nkpts, nkpts), dtype=object)
cput0 = (time.clock(), time.time())
with h5py.File(cis._scf.with_df._cderi, 'r') as f:
kptij_lst = f['j3c-kptij'].value
tao = []
ao_loc = None
for ki, kpti in enumerate(kpts):
for kj, kptj in enumerate(kpts):
kpti_kptj = np.array((kpti, kptj))
Lpq_ao = np.asarray(df._getitem(f, 'j3c', kpti_kptj,
kptij_lst))
mo = np.hstack((eris.mo_coeff[ki], eris.mo_coeff[kj]))
mo = np.asarray(mo, dtype=dtype, order='F')
if dtype == np.double:
out = _ao2mo.nr_e2(Lpq_ao,
mo, (0, nmo, nmo, nmo + nmo),
aosym='s2')
else:
#Note: Lpq.shape[0] != naux if linear dependency is found in auxbasis
if Lpq_ao[0].size != nao**2: # aosym = 's2'
Lpq_ao = lib.unpack_tril(Lpq_ao).astype(np.complex128)
out = _ao2mo.r_e2(Lpq_ao, mo, (0, nmo, nmo, nmo + nmo),
tao, ao_loc)
Lpq_mo[ki, kj] = out.reshape(-1, nmo, nmo)
log.timer_debug1("transforming DF-CIS integrals", *cput0)
return eris
def _init_mp_df_eris(mp):
"""Compute 3-center electron repulsion integrals, i.e. (L|ov),
where `L` denotes DF auxiliary basis functions and `o` and `v` occupied and virtual
canonical crystalline orbitals. Note that `o` and `v` contain kpt indices `ko` and `kv`,
and the third kpt index `kL` is determined by the conservation of momentum.
Arguments:
mp (KMP2) -- A KMP2 instance
Returns:
Lov (numpy.ndarray) -- 3-center DF ints, with shape (nkpts, nkpts, naux, nocc, nvir)
"""
from pyscf.pbc.df import df
from pyscf.ao2mo import _ao2mo
from pyscf.pbc.lib.kpts_helper import gamma_point
log = logger.Logger(mp.stdout, mp.verbose)
if mp._scf.with_df._cderi is None:
mp._scf.with_df.build()
cell = mp._scf.cell
if cell.dimension == 2:
# 2D ERIs are not positive definite. The 3-index tensors are stored in
# two part. One corresponds to the positive part and one corresponds
# to the negative part. The negative part is not considered in the
# DF-driven CCSD implementation.
raise NotImplementedError
nocc = mp.nocc
nmo = mp.nmo
nvir = nmo - nocc
nao = cell.nao_nr()
mo_coeff = _add_padding(mp, mp.mo_coeff, mp.mo_energy)[0]
kpts = mp.kpts
nkpts = len(kpts)
if gamma_point(kpts):
dtype = np.double
else:
dtype = np.complex128
dtype = np.result_type(dtype, *mo_coeff)
Lov = np.empty((nkpts, nkpts), dtype=object)
cput0 = (logger.process_clock(), logger.perf_counter())
bra_start = 0
bra_end = nocc
ket_start = nmo + nocc
ket_end = ket_start + nvir
with h5py.File(mp._scf.with_df._cderi, 'r') as f:
kptij_lst = f['j3c-kptij'][:]
tao = []
ao_loc = None
for ki, kpti in enumerate(kpts):
for kj, kptj in enumerate(kpts):
kpti_kptj = np.array((kpti, kptj))
Lpq_ao = np.asarray(df._getitem(f, 'j3c', kpti_kptj,
kptij_lst))
mo = np.hstack((mo_coeff[ki], mo_coeff[kj]))
mo = np.asarray(mo, dtype=dtype, order='F')
if dtype == np.double:
out = _ao2mo.nr_e2(
Lpq_ao,
mo, (bra_start, bra_end, ket_start, ket_end),
aosym='s2')
else:
#Note: Lpq.shape[0] != naux if linear dependency is found in auxbasis
if Lpq_ao[0].size != nao**2: # aosym = 's2'
Lpq_ao = lib.unpack_tril(Lpq_ao).astype(np.complex128)
out = _ao2mo.r_e2(Lpq_ao, mo,
(bra_start, bra_end, ket_start, ket_end),
tao, ao_loc)
Lov[ki, kj] = out.reshape(-1, nocc, nvir)
log.timer_debug1("transforming DF-MP2 integrals", *cput0)
return Lov