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cc_extensions.py
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174 lines (151 loc) · 7.43 KB
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# coverage: ignore
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Methods for overwriting coupled cluster single and doubles (CCSD) eris."""
from pyscf.lib import logger
from pyscf.pbc.lib.kpts_helper import loop_kkk
from pyscf.pbc.cc.kccsd_uhf import _make_eris_incore
from pyscf.pbc.cc.kccsd_rhf import _ERIS
from pyscf.pbc import cc, scf
def build_cc_inst(pyscf_mf):
"""Build PBC CC instance.
If ROHF build KUCCSD object
Args:
pyscf_mf: pyscf mean field object (RHF or ROHF).
Returns:
cc_inst: Coupled cluster instance (RHF->KRCCSD, ROHF->KUCCSD).
"""
if pyscf_mf.cell.spin == 0:
cc_inst = cc.KRCCSD(pyscf_mf)
else:
u_from_ro = scf.addons.convert_to_uhf(pyscf_mf)
cc_inst = cc.KUCCSD(u_from_ro)
return cc_inst
def build_approximate_eris(krcc_inst, eri_helper, eris=None):
"""Update coupled cluster eris object with approximate integrals.
Arguments:
cc: pyscf PBC KRCCSD object.
eri_helper: Approximate ERIs helper function which defines MO integrals.
eris: pyscf _ERIS object. Optional, if present overwrite this eris
object rather than build from scratch.
Returns:
eris: pyscf _ERIS object updated to hold approximate eris
defined by eri_helper.
"""
log = logger.Logger(krcc_inst.stdout, krcc_inst.verbose)
kconserv = krcc_inst.khelper.kconserv
khelper = krcc_inst.khelper
nocc = krcc_inst.nocc
nkpts = krcc_inst.nkpts
dtype = krcc_inst.mo_coeff[0].dtype
if eris is not None:
log.info("Modifying coupled cluster _ERIS object inplace using " f"{eri_helper.__class__}.")
out_eris = eris
else:
log.info(f"Rebuilding coupled cluster _ERIS object using " " {eri_helper.__class__}.")
out_eris = _ERIS(krcc_inst)
for ikp, ikq, ikr in khelper.symm_map.keys():
iks = kconserv[ikp, ikq, ikr]
kpts = [ikp, ikq, ikr, iks]
eri_kpt = eri_helper.get_eri(kpts) / nkpts
if dtype == float:
eri_kpt = eri_kpt.real
for kp, kq, kr in khelper.symm_map[(ikp, ikq, ikr)]:
eri_kpt_symm = khelper.transform_symm(eri_kpt, kp, kq, kr).transpose(0, 2, 1, 3)
out_eris.oooo[kp, kr, kq] = eri_kpt_symm[:nocc, :nocc, :nocc, :nocc]
out_eris.ooov[kp, kr, kq] = eri_kpt_symm[:nocc, :nocc, :nocc, nocc:]
out_eris.oovv[kp, kr, kq] = eri_kpt_symm[:nocc, :nocc, nocc:, nocc:]
out_eris.ovov[kp, kr, kq] = eri_kpt_symm[:nocc, nocc:, :nocc, nocc:]
out_eris.voov[kp, kr, kq] = eri_kpt_symm[nocc:, :nocc, :nocc, nocc:]
out_eris.vovv[kp, kr, kq] = eri_kpt_symm[nocc:, :nocc, nocc:, nocc:]
out_eris.vvvv[kp, kr, kq] = eri_kpt_symm[nocc:, nocc:, nocc:, nocc:]
return out_eris
def build_approximate_eris_rohf(kucc_inst, eri_helper, eris=None):
"""Update unrestricted coupled cluster eris object with approximate ERIs.
KROCCSD is run through KUCCSD object, but we expect (and build) RO
integrals only.
Arguments:
kucc_inst: pyscf PBC KUCCSD object. Only ROHF integrals are supported.
eri_helper: Approximate ERIs helper function which defines MO integrals.
eris: pyscf _ERIS object. Optional, if present overwrite this eris
object rather than build from scratch.
Returns:
eris: pyscf _ERIS object updated to hold approximate eris defined by
eri_helper.
"""
log = logger.Logger(kucc_inst.stdout, kucc_inst.verbose)
kconserv = kucc_inst.khelper.kconserv
nocca, noccb = kucc_inst.nocc
nkpts = kucc_inst.nkpts
if eris is not None:
log.info("Modifying coupled cluster _ERIS object inplace using " f"{eri_helper.__class__}.")
out_eris = eris
else:
log.info("Rebuilding coupled cluster _ERIS object using " f"{eri_helper.__class__}.")
out_eris = _make_eris_incore(kucc_inst)
for kp, kq, kr in loop_kkk(nkpts):
ks = kconserv[kp, kq, kr]
kpts = [kp, kq, kr, ks]
tmp = eri_helper.get_eri(kpts) / nkpts
out_eris.oooo[kp, kq, kr] = tmp[:nocca, :nocca, :nocca, :nocca]
out_eris.ooov[kp, kq, kr] = tmp[:nocca, :nocca, :nocca, nocca:]
out_eris.oovv[kp, kq, kr] = tmp[:nocca, :nocca, nocca:, nocca:]
out_eris.ovov[kp, kq, kr] = tmp[:nocca, nocca:, :nocca, nocca:]
out_eris.voov[kq, kp, ks] = tmp[:nocca, nocca:, nocca:, :nocca].conj().transpose(1, 0, 3, 2)
out_eris.vovv[kq, kp, ks] = tmp[:nocca, nocca:, nocca:, nocca:].conj().transpose(1, 0, 3, 2)
for kp, kq, kr in loop_kkk(nkpts):
ks = kconserv[kp, kq, kr]
kpts = [kp, kq, kr, ks]
tmp = eri_helper.get_eri(kpts) / nkpts
out_eris.OOOO[kp, kq, kr] = tmp[:noccb, :noccb, :noccb, :noccb]
out_eris.OOOV[kp, kq, kr] = tmp[:noccb, :noccb, :noccb, noccb:]
out_eris.OOVV[kp, kq, kr] = tmp[:noccb, :noccb, noccb:, noccb:]
out_eris.OVOV[kp, kq, kr] = tmp[:noccb, noccb:, :noccb, noccb:]
out_eris.VOOV[kq, kp, ks] = tmp[:noccb, noccb:, noccb:, :noccb].conj().transpose(1, 0, 3, 2)
out_eris.VOVV[kq, kp, ks] = tmp[:noccb, noccb:, noccb:, noccb:].conj().transpose(1, 0, 3, 2)
for kp, kq, kr in loop_kkk(nkpts):
ks = kconserv[kp, kq, kr]
kpts = [kp, kq, kr, ks]
tmp = eri_helper.get_eri(kpts) / nkpts
out_eris.ooOO[kp, kq, kr] = tmp[:nocca, :nocca, :noccb, :noccb]
out_eris.ooOV[kp, kq, kr] = tmp[:nocca, :nocca, :noccb, noccb:]
out_eris.ooVV[kp, kq, kr] = tmp[:nocca, :nocca, noccb:, noccb:]
out_eris.ovOV[kp, kq, kr] = tmp[:nocca, nocca:, :noccb, noccb:]
out_eris.voOV[kq, kp, ks] = tmp[:nocca, nocca:, noccb:, :noccb].conj().transpose(1, 0, 3, 2)
out_eris.voVV[kq, kp, ks] = tmp[:nocca, nocca:, noccb:, noccb:].conj().transpose(1, 0, 3, 2)
for kp, kq, kr in loop_kkk(nkpts):
ks = kconserv[kp, kq, kr]
kpts = [kp, kq, kr, ks]
tmp = eri_helper.get_eri(kpts) / nkpts
# out_eris.OOoo[kp,kq,kr] = tmp[:noccb,:noccb,:nocca,:nocca]
out_eris.OOov[kp, kq, kr] = tmp[:noccb, :noccb, :nocca, nocca:]
out_eris.OOvv[kp, kq, kr] = tmp[:noccb, :noccb, nocca:, nocca:]
out_eris.OVov[kp, kq, kr] = tmp[:noccb, noccb:, :nocca, nocca:]
out_eris.VOov[kq, kp, ks] = tmp[:noccb, noccb:, nocca:, :nocca].conj().transpose(1, 0, 3, 2)
out_eris.VOvv[kq, kp, ks] = tmp[:noccb, noccb:, nocca:, nocca:].conj().transpose(1, 0, 3, 2)
# Force CCSD to use eri tensors.
out_eris.Lpv = None
out_eris.LPV = None
return out_eris
def compute_emp2_approx(mf, intgl_helper) -> float:
"""Compute MP2 energy given an integral helper
Args:
mf: pyscf MF object (RHF or ROHF).
ingl_helper: Integral helper (sparse, SF, DF, or THC)
Returns:
emp: MP2 total energy.
"""
cc_inst = build_cc_inst(mf)
approx_eris = build_approximate_eris(cc_inst, intgl_helper)
emp2_approx, _, _ = cc_inst.init_amps(approx_eris)
emp2_approx += mf.e_tot
return emp2_approx