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555 lines (460 loc) · 24.3 KB
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# Copyright 2014-2022 The PySCF Developers. All Rights Reserved.
#
# 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.
#
# Author: Abdelrahman Ahmed <>
# Samragni Banerjee <samragnibanerjee4@gmail.com>
# James Serna <jamcar456@gmail.com>
# Terrence Stahl <>
# Alexander Sokolov <alexander.y.sokolov@gmail.com>
#
import numpy as np
from pyscf import ao2mo
from pyscf import lib
from pyscf.lib import logger
### Integral transformation for integrals in Chemists' notation###
def transform_integrals_incore(myadc):
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(myadc.stdout, myadc.verbose)
occ_a = myadc.mo_coeff[0][:,:myadc._nocc[0]]
occ_b = myadc.mo_coeff[1][:,:myadc._nocc[1]]
vir_a = myadc.mo_coeff[0][:,myadc._nocc[0]:]
vir_b = myadc.mo_coeff[1][:,myadc._nocc[1]:]
nocc_a = occ_a.shape[1]
nocc_b = occ_b.shape[1]
nvir_a = vir_a.shape[1]
nvir_b = vir_b.shape[1]
ind_vv_g = np.tril_indices(nvir_a, k=-1)
ind_VV_g = np.tril_indices(nvir_b, k=-1)
eris = lambda: None
eris.oooo = ao2mo.general(myadc._scf._eri, (occ_a, occ_a, occ_a, occ_a), compact=False).reshape(nocc_a, nocc_a, nocc_a, nocc_a).copy()
eris.ovoo = ao2mo.general(myadc._scf._eri, (occ_a, vir_a, occ_a, occ_a), compact=False).reshape(nocc_a, nvir_a, nocc_a, nocc_a).copy()
eris.ovvo = ao2mo.general(myadc._scf._eri, (occ_a, vir_a, vir_a, occ_a), compact=False).reshape(nocc_a, nvir_a, nvir_a, nocc_a).copy()
eris.oovv = ao2mo.general(myadc._scf._eri, (occ_a, occ_a, vir_a, vir_a), compact=False).reshape(nocc_a, nocc_a, nvir_a, nvir_a).copy()
eris.ovvv = ao2mo.general(myadc._scf._eri, (occ_a, vir_a, vir_a, vir_a), compact=True).reshape(nocc_a, nvir_a, -1).copy()
eris.OOOO = ao2mo.general(myadc._scf._eri, (occ_b, occ_b, occ_b, occ_b), compact=False).reshape(nocc_b, nocc_b, nocc_b, nocc_b).copy()
eris.OVOO = ao2mo.general(myadc._scf._eri, (occ_b, vir_b, occ_b, occ_b), compact=False).reshape(nocc_b, nvir_b, nocc_b, nocc_b).copy()
eris.OOVV = ao2mo.general(myadc._scf._eri, (occ_b, occ_b, vir_b, vir_b), compact=False).reshape(nocc_b, nocc_b, nvir_b, nvir_b).copy()
eris.OVVO = ao2mo.general(myadc._scf._eri, (occ_b, vir_b, vir_b, occ_b), compact=False).reshape(nocc_b, nvir_b, nvir_b, nocc_b).copy()
eris.OVVV = ao2mo.general(myadc._scf._eri, (occ_b, vir_b, vir_b, vir_b), compact=True).reshape(nocc_b, nvir_b, -1).copy()
eris.ooOO = ao2mo.general(myadc._scf._eri, (occ_a, occ_a, occ_b, occ_b), compact=False).reshape(nocc_a, nocc_a, nocc_b, nocc_b).copy()
eris.ovOO = ao2mo.general(myadc._scf._eri, (occ_a, vir_a, occ_b, occ_b), compact=False).reshape(nocc_a, nvir_a, nocc_b, nocc_b).copy()
eris.ooVV = ao2mo.general(myadc._scf._eri, (occ_a, occ_a, vir_b, vir_b), compact=False).reshape(nocc_a, nocc_a, nvir_b, nvir_b).copy()
eris.ovVO = ao2mo.general(myadc._scf._eri, (occ_a, vir_a, vir_b, occ_b), compact=False).reshape(nocc_a, nvir_a, nvir_b, nocc_b).copy()
eris.ovVV = ao2mo.general(myadc._scf._eri, (occ_a, vir_a, vir_b, vir_b), compact=True).reshape(nocc_a, nvir_a, -1).copy()
eris.OVoo = ao2mo.general(myadc._scf._eri, (occ_b, vir_b, occ_a, occ_a), compact=False).reshape(nocc_b, nvir_b, nocc_a, nocc_a).copy()
eris.OOvv = ao2mo.general(myadc._scf._eri, (occ_b, occ_b, vir_a, vir_a), compact=False).reshape(nocc_b, nocc_b, nvir_a, nvir_a).copy()
eris.OVvo = ao2mo.general(myadc._scf._eri, (occ_b, vir_b, vir_a, occ_a), compact=False).reshape(nocc_b, nvir_b, nvir_a, nocc_a).copy()
eris.OVvv = ao2mo.general(myadc._scf._eri, (occ_b, vir_b, vir_a, vir_a), compact=True).reshape(nocc_b, nvir_b, -1).copy()
eris.vvvv_p = None
eris.VVVV_p = None
eris.vVvV_p = None
eris.VvVv_p = None
if ((myadc.method == "adc(2)" and myadc.method_type == "ee" and myadc.approx_trans_moments is False)
or (myadc.method == "adc(2)-x" and myadc.approx_trans_moments is False)
or (myadc.method == "adc(2)-x" and myadc.approx_trans_moments is True and myadc.method_type in ("ea","ee"))
or (myadc.method == "adc(3)")
or myadc.if_heri_eris):
eris.vvvv_p = ao2mo.general(myadc._scf._eri, (vir_a, vir_a, vir_a, vir_a),
compact=False).reshape(nvir_a, nvir_a, nvir_a, nvir_a)
eris.vvvv_p = eris.vvvv_p.transpose(0,2,1,3)
eris.vvvv_p -= eris.vvvv_p.transpose(0,1,3,2)
eris.vvvv_p = eris.vvvv_p[:, :, ind_vv_g[0], ind_vv_g[1]]
eris.vvvv_p = eris.vvvv_p[ind_vv_g[0], ind_vv_g[1]].copy()
eris.VVVV_p = ao2mo.general(myadc._scf._eri, (vir_b, vir_b, vir_b, vir_b),
compact=False).reshape(nvir_b, nvir_b, nvir_b, nvir_b)
eris.VVVV_p = eris.VVVV_p.transpose(0,2,1,3)
eris.VVVV_p -= eris.VVVV_p.transpose(0,1,3,2)
eris.VVVV_p = eris.VVVV_p[:, :, ind_VV_g[0], ind_VV_g[1]]
eris.VVVV_p = eris.VVVV_p[ind_VV_g[0], ind_VV_g[1]].copy()
eris.vVvV_p = ao2mo.general(myadc._scf._eri, (vir_a, vir_a, vir_b, vir_b),
compact=False).reshape(nvir_a, nvir_a, nvir_b, nvir_b)
eris.vVvV_p = np.ascontiguousarray(eris.vVvV_p.transpose(0,2,1,3))
eris.vVvV_p = eris.vVvV_p.reshape(nvir_a*nvir_b, nvir_a*nvir_b)
log.timer('ADC incore integral transformation', *cput0)
return eris
def transform_integrals_outcore(myadc):
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(myadc.stdout, myadc.verbose)
mo_a = myadc.mo_coeff[0]
mo_b = myadc.mo_coeff[1]
nmo_a = mo_a.shape[1]
nmo_b = mo_b.shape[1]
occ_a = myadc.mo_coeff[0][:,:myadc._nocc[0]]
occ_b = myadc.mo_coeff[1][:,:myadc._nocc[1]]
vir_a = myadc.mo_coeff[0][:,myadc._nocc[0]:]
vir_b = myadc.mo_coeff[1][:,myadc._nocc[1]:]
nocc_a = occ_a.shape[1]
nocc_b = occ_b.shape[1]
nvir_a = vir_a.shape[1]
nvir_b = vir_b.shape[1]
nvpair_a = nvir_a * (nvir_a+1) // 2
nvpair_b = nvir_b * (nvir_b+1) // 2
eris = lambda:None
eris.feri1 = lib.H5TmpFile()
eris.oooo = eris.feri1.create_dataset('oooo', (nocc_a,nocc_a,nocc_a,nocc_a), 'f8')
eris.oovv = eris.feri1.create_dataset(
'oovv', (nocc_a,nocc_a,nvir_a,nvir_a), 'f8', chunks=(nocc_a,nocc_a,1,nvir_a))
eris.ovoo = eris.feri1.create_dataset(
'ovoo', (nocc_a,nvir_a,nocc_a,nocc_a), 'f8', chunks=(nocc_a,1,nocc_a,nocc_a))
eris.ovvo = eris.feri1.create_dataset(
'ovvo', (nocc_a,nvir_a,nvir_a,nocc_a), 'f8', chunks=(nocc_a,1,nvir_a,nocc_a))
eris.ovvv = eris.feri1.create_dataset('ovvv', (nocc_a,nvir_a,nvpair_a), 'f8')
eris.OOOO = eris.feri1.create_dataset('OOOO', (nocc_b,nocc_b,nocc_b,nocc_b), 'f8')
eris.OOVV = eris.feri1.create_dataset(
'OOVV', (nocc_b,nocc_b,nvir_b,nvir_b), 'f8', chunks=(nocc_b,nocc_b,1,nvir_b))
eris.OVOO = eris.feri1.create_dataset(
'OVOO', (nocc_b,nvir_b,nocc_b,nocc_b), 'f8', chunks=(nocc_b,1,nocc_b,nocc_b))
eris.OVVO = eris.feri1.create_dataset(
'OVVO', (nocc_b,nvir_b,nvir_b,nocc_b), 'f8', chunks=(nocc_b,1,nvir_b,nocc_b))
eris.OVVV = eris.feri1.create_dataset('OVVV', (nocc_b,nvir_b,nvpair_b), 'f8')
eris.ooOO = eris.feri1.create_dataset('ooOO', (nocc_a,nocc_a,nocc_b,nocc_b), 'f8')
eris.ooVV = eris.feri1.create_dataset(
'ooVV', (nocc_a,nocc_a,nvir_b,nvir_b), 'f8', chunks=(nocc_a,nocc_a,1,nvir_b))
eris.ovOO = eris.feri1.create_dataset(
'ovOO', (nocc_a,nvir_a,nocc_b,nocc_b), 'f8', chunks=(nocc_a,1,nocc_b,nocc_b))
eris.ovVO = eris.feri1.create_dataset(
'ovVO', (nocc_a,nvir_a,nvir_b,nocc_b), 'f8', chunks=(nocc_a,1,nvir_b,nocc_b))
eris.ovVV = eris.feri1.create_dataset('ovVV', (nocc_a,nvir_a,nvpair_b), 'f8')
eris.OOvv = eris.feri1.create_dataset(
'OOvv', (nocc_b,nocc_b,nvir_a,nvir_a), 'f8', chunks=(nocc_b,nocc_b,1,nvir_a))
eris.OVoo = eris.feri1.create_dataset(
'OVoo', (nocc_b,nvir_b,nocc_a,nocc_a), 'f8', chunks=(nocc_b,1,nocc_a,nocc_a))
eris.OVvo = eris.feri1.create_dataset(
'OVvo', (nocc_b,nvir_b,nvir_a,nocc_a), 'f8', chunks=(nocc_b,1,nvir_a,nocc_a))
eris.OVvv = eris.feri1.create_dataset('OVvv', (nocc_b,nvir_b,nvpair_a), 'f8')
cput1 = logger.process_clock(), logger.perf_counter()
mol = myadc.mol
tmpf = lib.H5TmpFile()
if nocc_a > 0:
ao2mo.general(mol, (occ_a,mo_a,mo_a,mo_a), tmpf, 'aa')
buf = np.empty((nmo_a,nmo_a,nmo_a))
for i in range(nocc_a):
lib.unpack_tril(tmpf['aa'][i*nmo_a:(i+1)*nmo_a], out=buf)
eris.oooo[i] = buf[:nocc_a,:nocc_a,:nocc_a]
eris.ovoo[i] = buf[nocc_a:,:nocc_a,:nocc_a]
eris.oovv[i] = buf[:nocc_a,nocc_a:,nocc_a:]
eris.ovvo[i] = buf[nocc_a:,nocc_a:,:nocc_a]
eris.ovvv[i] = lib.pack_tril(buf[nocc_a:,nocc_a:,nocc_a:])
del (tmpf['aa'])
if nocc_b > 0:
buf = np.empty((nmo_b,nmo_b,nmo_b))
ao2mo.general(mol, (occ_b,mo_b,mo_b,mo_b), tmpf, 'bb')
for i in range(nocc_b):
lib.unpack_tril(tmpf['bb'][i*nmo_b:(i+1)*nmo_b], out=buf)
eris.OOOO[i] = buf[:nocc_b,:nocc_b,:nocc_b]
eris.OVOO[i] = buf[nocc_b:,:nocc_b,:nocc_b]
eris.OOVV[i] = buf[:nocc_b,nocc_b:,nocc_b:]
eris.OVVO[i] = buf[nocc_b:,nocc_b:,:nocc_b]
eris.OVVV[i] = lib.pack_tril(buf[nocc_b:,nocc_b:,nocc_b:])
del (tmpf['bb'])
if nocc_a > 0:
buf = np.empty((nmo_a,nmo_b,nmo_b))
ao2mo.general(mol, (occ_a,mo_a,mo_b,mo_b), tmpf, 'ab')
for i in range(nocc_a):
lib.unpack_tril(tmpf['ab'][i*nmo_a:(i+1)*nmo_a], out=buf)
eris.ooOO[i] = buf[:nocc_a,:nocc_b,:nocc_b]
eris.ovOO[i] = buf[nocc_a:,:nocc_b,:nocc_b]
eris.ooVV[i] = buf[:nocc_a,nocc_b:,nocc_b:]
eris.ovVO[i] = buf[nocc_a:,nocc_b:,:nocc_b]
eris.ovVV[i] = lib.pack_tril(buf[nocc_a:,nocc_b:,nocc_b:])
del (tmpf['ab'])
if nocc_b > 0:
buf = np.empty((nmo_b,nmo_a,nmo_a))
ao2mo.general(mol, (occ_b,mo_b,mo_a,mo_a), tmpf, 'ba')
for i in range(nocc_b):
lib.unpack_tril(tmpf['ba'][i*nmo_b:(i+1)*nmo_b], out=buf)
eris.OVoo[i] = buf[nocc_b:,:nocc_a,:nocc_a]
eris.OOvv[i] = buf[:nocc_b,nocc_a:,nocc_a:]
eris.OVvo[i] = buf[nocc_b:,nocc_a:,:nocc_a]
eris.OVvv[i] = lib.pack_tril(buf[nocc_b:,nocc_a:,nocc_a:])
del(tmpf['ba'])
buf = None
cput1 = logger.timer_debug1(myadc, 'transforming oopq, ovpq', *cput1)
############### forming eris_vvvv ########################################
eris.vvvv_p = None
eris.VVVV_p = None
eris.vVvV_p = None
eris.VvVv_p = None
if ((myadc.method == "adc(2)" and myadc.method_type == "ee" and myadc.approx_trans_moments is False)
or (myadc.method == "adc(2)-x" and myadc.approx_trans_moments is False)
or (myadc.method == "adc(2)-x" and myadc.approx_trans_moments is True and myadc.method_type in ("ea","ee"))
or (myadc.method == "adc(3)")
or myadc.if_heri_eris):
cput2 = logger.process_clock(), logger.perf_counter()
ind_vv_g = np.tril_indices(nvir_a, k=-1)
ind_VV_g = np.tril_indices(nvir_b, k=-1)
eris.vvvv_p = []
eris.VVVV_p = []
eris.vVvV_p = []
eris.VvVv_p = []
avail_mem = (myadc.max_memory - lib.current_memory()[0]) * 0.25
vvv_mem = (nvir_a**3) * 8/1e6
chnk_size = int(avail_mem/vvv_mem)
if chnk_size <= 0 :
chnk_size = 1
# Cache vvvv data in an unlinked h5 temporary file.
h5cache_vvvv = eris._h5cache_vvvv = lib.H5TmpFile()
for p in range(0,vir_a.shape[1],chnk_size):
if chnk_size < vir_a.shape[1] :
orb_slice = vir_a[:, p:p+chnk_size]
else:
orb_slice = vir_a[:, p:]
with lib.H5TmpFile() as tmpf:
ao2mo.outcore.general(mol, (orb_slice, vir_a, vir_a, vir_a), tmpf,
max_memory=avail_mem, ioblk_size=100, compact=False)
vvvv = tmpf['eri_mo'][:]
vvvv = vvvv.reshape(orb_slice.shape[1], vir_a.shape[1], vir_a.shape[1], vir_a.shape[1])
vvvv = np.ascontiguousarray(vvvv.transpose(0,2,1,3))
vvvv -= np.ascontiguousarray(vvvv.transpose(0,1,3,2))
vvvv = vvvv[:, :, ind_vv_g[0], ind_vv_g[1]]
vvvv_p = h5cache_vvvv.create_dataset(f'a-{p}', data=vvvv)
eris.vvvv_p.append(vvvv_p)
vvvv = None
for p in range(0,vir_b.shape[1],chnk_size):
if chnk_size < vir_b.shape[1] :
orb_slice = vir_b[:, p:p+chnk_size]
else:
orb_slice = vir_b[:, p:]
with lib.H5TmpFile() as tmpf:
ao2mo.outcore.general(mol, (orb_slice, vir_b, vir_b, vir_b), tmpf,
max_memory=avail_mem, ioblk_size=100, compact=False)
VVVV = tmpf['eri_mo'][:]
VVVV = VVVV.reshape(orb_slice.shape[1], vir_b.shape[1], vir_b.shape[1], vir_b.shape[1])
VVVV = np.ascontiguousarray(VVVV.transpose(0,2,1,3))
VVVV -= np.ascontiguousarray(VVVV.transpose(0,1,3,2))
VVVV = VVVV[:, :, ind_VV_g[0], ind_VV_g[1]]
VVVV_p = h5cache_vvvv.create_dataset(f'b-{p}', data=VVVV)
eris.VVVV_p.append(VVVV_p)
vvvv = None
for p in range(0,vir_a.shape[1],chnk_size):
if chnk_size < vir_a.shape[1] :
orb_slice = vir_a[:, p:p+chnk_size]
else:
orb_slice = vir_a[:, p:]
with lib.H5TmpFile() as tmpf:
ao2mo.outcore.general(mol, (orb_slice, vir_a, vir_b, vir_b), tmpf,
max_memory=avail_mem, ioblk_size=100, compact=False)
vVvV = tmpf['eri_mo'][:]
vVvV = vVvV.reshape(orb_slice.shape[1], vir_a.shape[1], vir_b.shape[1], vir_b.shape[1])
vVvV = np.ascontiguousarray(vVvV.transpose(0,2,1,3))
vVvV = vVvV.reshape(-1, vir_b.shape[1], vir_a.shape[1] * vir_b.shape[1])
vVvV_p = h5cache_vvvv.create_dataset(f'ab-{p}', data=vVvV)
eris.vVvV_p.append(vVvV_p)
vVvV = None
for p in range(0,vir_b.shape[1],chnk_size):
if chnk_size < vir_b.shape[1] :
orb_slice = vir_b[:, p:p+chnk_size]
else:
orb_slice = vir_b[:, p:]
with lib.H5TmpFile() as tmpf:
ao2mo.outcore.general(mol, (orb_slice, vir_b, vir_a, vir_a), tmpf,
max_memory=avail_mem, ioblk_size=100, compact=False)
VvVv = tmpf['eri_mo'][:]
VvVv = VvVv.reshape(orb_slice.shape[1], vir_b.shape[1], vir_a.shape[1], vir_a.shape[1])
VvVv = np.ascontiguousarray(VvVv.transpose(0,2,1,3))
VvVv = VvVv.reshape(-1, vir_a.shape[1], vir_b.shape[1] * vir_a.shape[1])
VvVv_p = h5cache_vvvv.create_dataset(f'ba-{p}', data=VvVv)
eris.VvVv_p.append(VvVv_p)
VvVv = None
cput2 = logger.timer_debug1(myadc, 'transforming vvvv', *cput2)
log.timer('ADC outcore integral transformation', *cput0)
return eris
def transform_integrals_df(myadc):
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(myadc.stdout, myadc.verbose)
mo_coeff_a = np.asarray(myadc.mo_coeff[0], order='F')
mo_coeff_b = np.asarray(myadc.mo_coeff[1], order='F')
mo_a = myadc.mo_coeff[0]
mo_b = myadc.mo_coeff[1]
nmo_a = mo_a.shape[1]
nmo_b = mo_b.shape[1]
occ_a = myadc.mo_coeff[0][:,:myadc._nocc[0]]
occ_b = myadc.mo_coeff[1][:,:myadc._nocc[1]]
vir_a = myadc.mo_coeff[0][:,myadc._nocc[0]:]
vir_b = myadc.mo_coeff[1][:,myadc._nocc[1]:]
nocc_a = occ_a.shape[1]
nocc_b = occ_b.shape[1]
nvir_a = vir_a.shape[1]
nvir_b = vir_b.shape[1]
eris = lambda:None
eris.vvvv = None
with_df = myadc.with_df
naux = with_df.get_naoaux()
Loo = np.empty((naux,nocc_a,nocc_a))
Lvo = np.empty((naux,nvir_a,nocc_a))
LOO = np.empty((naux,nocc_b,nocc_b))
LVO = np.empty((naux,nvir_b,nocc_b))
eris.Lov = np.empty((naux,nocc_a,nvir_a))
eris.LOV = np.empty((naux,nocc_b,nvir_b))
eris.Lvv = np.empty((naux,nvir_a,nvir_a))
eris.LVV = np.empty((naux,nvir_b,nvir_b))
if myadc.ncvs is not None and myadc.ncvs > 0:
ncvs = myadc.ncvs
eris.Lce = np.empty((naux,ncvs,nvir_a))
eris.LCE = np.empty((naux,ncvs,nvir_b))
eris.Lee = eris.Lvv
eris.LEE = eris.LVV
ijslice = (0, nmo_a, 0, nmo_a)
Lpq = None
p1 = 0
for eri1 in myadc.with_df.loop():
Lpq = ao2mo._ao2mo.nr_e2(eri1, mo_coeff_a, ijslice, aosym='s2',
out=Lpq).reshape(-1,nmo_a,nmo_a)
p0, p1 = p1, p1 + Lpq.shape[0]
Loo[p0:p1] = Lpq[:,:nocc_a,:nocc_a]
eris.Lov[p0:p1] = Lpq[:,:nocc_a,nocc_a:]
Lvo[p0:p1] = Lpq[:,nocc_a:,:nocc_a]
eris.Lvv[p0:p1] = Lpq[:,nocc_a:,nocc_a:]
if myadc.ncvs is not None and myadc.ncvs > 0:
eris.Lce[p0:p1] = Lpq[:,:myadc.ncvs,nocc_a:]
eris.Lee = eris.Lvv
ijslice = (0, nmo_b, 0, nmo_b)
Lpq = None
p1 = 0
for eri1 in myadc.with_df.loop():
Lpq = ao2mo._ao2mo.nr_e2(eri1, mo_coeff_b, ijslice, aosym='s2',
out=Lpq).reshape(-1,nmo_b,nmo_b)
p0, p1 = p1, p1 + Lpq.shape[0]
LOO[p0:p1] = Lpq[:,:nocc_b,:nocc_b]
eris.LOV[p0:p1] = Lpq[:,:nocc_b,nocc_b:]
LVO[p0:p1] = Lpq[:,nocc_b:,:nocc_b]
eris.LVV[p0:p1] = Lpq[:,nocc_b:,nocc_b:]
if myadc.ncvs is not None and myadc.ncvs > 0:
eris.LCE[p0:p1] = Lpq[:,:myadc.ncvs,nocc_b:]
eris.LEE = eris.LVV
Loo = Loo.reshape(naux,nocc_a*nocc_a)
eris.Lov = eris.Lov.reshape(naux,nocc_a*nvir_a)
Lvo = Lvo.reshape(naux,nocc_a*nvir_a)
LOO = LOO.reshape(naux,nocc_b*nocc_b)
eris.LOV = eris.LOV.reshape(naux,nocc_b*nvir_b)
LVO = LVO.reshape(naux,nocc_b*nvir_b)
if myadc.if_naf:
eris.Lvv = eris.Lvv.reshape(naux,nvir_a*nvir_a)
eris.LVV = eris.LVV.reshape(naux,nvir_b*nvir_b)
W_a = lib.ddot(Loo, Loo.T) + lib.ddot(eris.Lov,eris.Lov.T) + lib.ddot(Lvo,Lvo.T) + lib.ddot(eris.Lvv,eris.Lvv.T)
W_b = lib.ddot(LOO, LOO.T) + lib.ddot(eris.LOV,eris.LOV.T) + lib.ddot(LVO,LVO.T) + lib.ddot(eris.LVV,eris.LVV.T)
W = (W_a + W_b)/2
n,N = np.linalg.eigh(W)
N_trunc = N[:,n>myadc.thresh_naf].T
myadc.naux = N_trunc.shape[0]
log.info(f"origin naux is {naux}||naf naux is {myadc.naux}")
Loo = lib.ddot(N_trunc,Loo)
eris.Lov = lib.ddot(N_trunc,eris.Lov)
Lvo = lib.ddot(N_trunc,Lvo)
eris.Lvv = lib.ddot(N_trunc,eris.Lvv)
LOO = lib.ddot(N_trunc,LOO)
eris.LOV = lib.ddot(N_trunc,eris.LOV)
LVO = lib.ddot(N_trunc,LVO)
eris.LVV = lib.ddot(N_trunc,eris.LVV)
eris.Lvv = eris.Lvv.reshape(myadc.naux,nvir_a,nvir_a)
eris.LVV = eris.LVV.reshape(myadc.naux,nvir_b,nvir_b)
if myadc.ncvs is not None and myadc.ncvs > 0:
eris.Lee = eris.Lvv
eris.LEE = eris.LVV
eris.Lee_p = Lvv_p = lib.pack_tril(eris.Lvv)
eris.LEE_p = LVV_p = lib.pack_tril(eris.LVV)
eris.vvvv_p = None
eris.VVVV_p = None
eris.vVvV_p = None
eris.VvVv_p = None
eris.ovvv = None
eris.OVVV = None
eris.OVVV = None
eris.ovVV = None
eris.OVvv = None
eris.ceee = None
eris.CEEE = None
eris.ceEE = None
eris.CEee = None
eris.feri1 = lib.H5TmpFile()
eris.oooo = eris.feri1.create_dataset('oooo', (nocc_a,nocc_a,nocc_a,nocc_a), 'f8')
eris.oovv = eris.feri1.create_dataset(
'oovv', (nocc_a,nocc_a,nvir_a,nvir_a), 'f8', chunks=(nocc_a,nocc_a,1,nvir_a))
eris.ovoo = eris.feri1.create_dataset(
'ovoo', (nocc_a,nvir_a,nocc_a,nocc_a), 'f8', chunks=(nocc_a,1,nocc_a,nocc_a))
eris.ovvo = eris.feri1.create_dataset(
'ovvo', (nocc_a,nvir_a,nvir_a,nocc_a), 'f8', chunks=(nocc_a,1,nvir_a,nocc_a))
eris.oooo[:] = lib.ddot(Loo.T, Loo).reshape(nocc_a,nocc_a,nocc_a,nocc_a)
eris.ovoo[:] = lib.ddot(eris.Lov.T, Loo).reshape(nocc_a,nvir_a,nocc_a,nocc_a)
eris.oovv[:] = lib.unpack_tril(lib.ddot(Loo.T, Lvv_p)).reshape(nocc_a,nocc_a,nvir_a,nvir_a)
eris.ovvo[:] = lib.ddot(eris.Lov.T, Lvo).reshape(nocc_a,nvir_a,nvir_a,nocc_a)
eris.OOOO = eris.feri1.create_dataset('OOOO', (nocc_b,nocc_b,nocc_b,nocc_b), 'f8')
eris.OOVV = eris.feri1.create_dataset(
'OOVV', (nocc_b,nocc_b,nvir_b,nvir_b), 'f8', chunks=(nocc_b,nocc_b,1,nvir_b))
eris.OVOO = eris.feri1.create_dataset(
'OVOO', (nocc_b,nvir_b,nocc_b,nocc_b), 'f8', chunks=(nocc_b,1,nocc_b,nocc_b))
eris.OVVO = eris.feri1.create_dataset(
'OVVO', (nocc_b,nvir_b,nvir_b,nocc_b), 'f8', chunks=(nocc_b,1,nvir_b,nocc_b))
eris.OOOO[:] = lib.ddot(LOO.T, LOO).reshape(nocc_b,nocc_b,nocc_b,nocc_b)
eris.OVOO[:] = lib.ddot(eris.LOV.T, LOO).reshape(nocc_b,nvir_b,nocc_b,nocc_b)
eris.OOVV[:] = lib.unpack_tril(lib.ddot(LOO.T, LVV_p)).reshape(nocc_b,nocc_b,nvir_b,nvir_b)
eris.OVVO[:] = lib.ddot(eris.LOV.T, LVO).reshape(nocc_b,nvir_b,nvir_b,nocc_b)
eris.ooOO = eris.feri1.create_dataset('ooOO', (nocc_a,nocc_a,nocc_b,nocc_b), 'f8')
eris.ooVV = eris.feri1.create_dataset(
'ooVV', (nocc_a,nocc_a,nvir_b,nvir_b), 'f8', chunks=(nocc_a,nocc_a,1,nvir_b))
eris.ovOO = eris.feri1.create_dataset(
'ovOO', (nocc_a,nvir_a,nocc_b,nocc_b), 'f8', chunks=(nocc_a,1,nocc_b,nocc_b))
eris.ovVO = eris.feri1.create_dataset(
'ovVO', (nocc_a,nvir_a,nvir_b,nocc_b), 'f8', chunks=(nocc_a,1,nvir_b,nocc_b))
eris.ooOO[:] = lib.ddot(Loo.T, LOO).reshape(nocc_a,nocc_a,nocc_b,nocc_b)
eris.ooVV[:] = lib.unpack_tril(lib.ddot(Loo.T, LVV_p)).reshape(nocc_a,nocc_a,nvir_b,nvir_b)
eris.ovOO[:] = lib.ddot(eris.Lov.T, LOO).reshape(nocc_a,nvir_a,nocc_b,nocc_b)
eris.ovVO[:] = lib.ddot(eris.Lov.T, LVO).reshape(nocc_a,nvir_a,nvir_b,nocc_b)
eris.OOvv = eris.feri1.create_dataset(
'OOvv', (nocc_b,nocc_b,nvir_a,nvir_a), 'f8', chunks=(nocc_b,nocc_b,1,nvir_a))
eris.OVoo = eris.feri1.create_dataset(
'OVoo', (nocc_b,nvir_b,nocc_a,nocc_a), 'f8', chunks=(nocc_b,1,nocc_a,nocc_a))
eris.OVvo = eris.feri1.create_dataset(
'OVvo', (nocc_b,nvir_b,nvir_a,nocc_a), 'f8', chunks=(nocc_b,1,nvir_a,nocc_a))
eris.OOvv[:] = lib.unpack_tril(lib.ddot(LOO.T, Lvv_p)).reshape(nocc_b,nocc_b,nvir_a,nvir_a)
eris.OVoo[:] = lib.ddot(eris.LOV.T, Loo).reshape(nocc_b,nvir_b,nocc_a,nocc_a)
eris.OVvo[:] = lib.ddot(eris.LOV.T, Lvo).reshape(nocc_b,nvir_b,nvir_a,nocc_a)
if not myadc.if_naf:
eris.Lov = eris.Lov.reshape(naux,nocc_a,nvir_a)
eris.LOV = eris.LOV.reshape(naux,nocc_b,nvir_b)
eris.Lvv = eris.Lvv.reshape(naux,nvir_a,nvir_a)
eris.LVV = eris.LVV.reshape(naux,nvir_b,nvir_b)
else:
eris.Lov = eris.Lov.reshape(myadc.naux,nocc_a,nvir_a)
eris.LOV = eris.LOV.reshape(myadc.naux,nocc_b,nvir_b)
if myadc.ncvs is not None and myadc.ncvs > 0:
eris.Lce = eris.Lov[:,:myadc.ncvs,:]
eris.LCE = eris.LOV[:,:myadc.ncvs,:]
log.timer('DF-ADC integral transformation', *cput0)
return eris
def unpack_eri_1(eri, norb):
n_oo = norb * (norb + 1) // 2
ind_oo = np.tril_indices(norb)
eri_ = None
if len(eri.shape) == 3:
if (eri.shape[0] == n_oo):
eri_ = np.zeros((norb, norb, eri.shape[1], eri.shape[2]))
eri_[ind_oo[0], ind_oo[1]] = eri
eri_[ind_oo[1], ind_oo[0]] = eri
elif (eri.shape[2] == n_oo):
eri_ = np.zeros((eri.shape[0], eri.shape[1], norb, norb
BD0
))
eri_[:, :, ind_oo[0], ind_oo[1]] = eri
eri_[:, :, ind_oo[1], ind_oo[0]] = eri
else:
raise TypeError("ERI dimensions don't match")
else:
raise RuntimeError("ERI does not have a correct dimension")
return eri_
def calculate_chunk_size(myadc):
avail_mem = (myadc.max_memory - lib.current_memory()[0]) * 0.25
vvv_mem = (myadc._nvir[0]**3) * 8/1e6
chnk_size = int(avail_mem/vvv_mem)
if chnk_size <= 0 :
chnk_size = 1
return chnk_size