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341 lines (268 loc) · 12.6 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
### Incore 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 = myadc.mo_coeff[:,:myadc._nocc]
vir = myadc.mo_coeff[:,myadc._nocc:]
nocc = occ.shape[1]
nvir = vir.shape[1]
eris = lambda:None
eris.oooo = ao2mo.general(myadc._scf._eri, (occ, occ, occ, occ), compact=False).reshape(nocc, nocc, nocc, nocc).copy()
eris.ovoo = ao2mo.general(myadc._scf._eri, (occ, vir, occ, occ), compact=False).reshape(nocc, nvir, nocc, nocc).copy()
eris.oovv = ao2mo.general(myadc._scf._eri, (occ, occ, vir, vir), compact=False).reshape(nocc, nocc, nvir, nvir).copy()
eris.ovvo = ao2mo.general(myadc._scf._eri, (occ, vir, vir, occ), compact=False).reshape(nocc, nvir, nvir, nocc).copy()
eris.ovvv = ao2mo.general(myadc._scf._eri, (occ, vir, vir, vir), compact=True).reshape(nocc, nvir, -1).copy()
eris.vvvv = 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 = ao2mo.general(myadc._scf._eri, (vir, vir, vir, vir),
compact=False).reshape(nvir, nvir, nvir, nvir)
eris.vvvv = np.ascontiguousarray(eris.vvvv.transpose(0,2,1,3))
eris.vvvv = eris.vvvv.reshape(nvir*nvir, nvir*nvir)
log.timer('ADC integral transformation', *cput0)
return eris
### Out-of-core integral transformation for integrals in Chemists' notation###
def transform_integrals_outcore(myadc):
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(myadc.stdout, myadc.verbose)
mol = myadc.mol
mo_coeff = myadc.mo_coeff
nao = mo_coeff.shape[0]
nmo = myadc._nmo
occ = myadc.mo_coeff[:,:myadc._nocc]
vir = myadc.mo_coeff[:,myadc._nocc:]
nocc = occ.shape[1]
nvir = vir.shape[1]
nvpair = nvir * (nvir+1) // 2
eris = lambda:None
eris.feri1 = lib.H5TmpFile()
eris.oooo = eris.feri1.create_dataset('oooo', (nocc,nocc,nocc,nocc), 'f8')
eris.oovv = eris.feri1.create_dataset(
'oovv', (nocc,nocc,nvir,nvir), 'f8', chunks=(nocc,nocc,1,nvir))
eris.ovoo = eris.feri1.create_dataset(
'ovoo', (nocc,nvir,nocc,nocc), 'f8', chunks=(nocc,1,nocc,nocc))
eris.ovvo = eris.feri1.create_dataset(
'ovvo', (nocc,nvir,nvir,nocc), 'f8', chunks=(nocc,1,nvir,nocc))
eris.ovvv = eris.feri1.create_dataset('ovvv', (nocc,nvir,nvpair), 'f8')
eris.vvvv = None
def save_occ_frac(p0, p1, eri):
eri = eri.reshape(p1-p0,nocc,nmo,nmo)
eris.oooo[p0:p1] = eri[:,:,:nocc,:nocc]
eris.oovv[p0:p1] = eri[:,:,nocc:,nocc:]
def save_vir_frac(p0, p1, eri):
eri = eri.reshape(p1-p0,nocc,nmo,nmo)
eris.ovoo[:,p0:p1] = eri[:,:,:nocc,:nocc].transpose(1,0,2,3)
eris.ovvo[:,p0:p1] = eri[:,:,nocc:,:nocc].transpose(1,0,2,3)
vvv = lib.pack_tril(eri[:,:,nocc:,nocc:].reshape((p1-p0)*nocc,nvir,nvir))
eris.ovvv[:,p0:p1] = vvv.reshape(p1-p0,nocc,nvpair).transpose(1,0,2)
cput1 = logger.process_clock(), logger.perf_counter()
fswap = lib.H5TmpFile()
max_memory = myadc.max_memory-lib.current_memory()[0]
if max_memory <= 0:
max_memory = myadc.memorymin
int2e = mol._add_suffix('int2e')
ao2mo.outcore.half_e1(mol, (mo_coeff,occ), fswap, int2e,
's4', 1, max_memory=max_memory, verbose=log)
ao_loc = mol.ao_loc_nr()
nao_pair = nao * (nao+1) // 2
blksize = int(min(8e9,max_memory*.5e6)/8/(nao_pair+nmo**2)/nocc)
blksize = min(nmo, max(myadc.blkmin, blksize))
log.debug1('blksize %d', blksize)
cput2 = cput1
fload = ao2mo.outcore._load_from_h5g
buf = np.empty((blksize*nocc,nao_pair))
buf_prefetch = np.empty_like(buf)
def load(buf_prefetch, p0, rowmax):
if p0 < rowmax:
p1 = min(rowmax, p0+blksize)
fload(fswap['0'], p0*nocc, p1*nocc, buf_prefetch)
outbuf = np.empty((blksize*nocc,nmo**2))
with lib.call_in_background(load, sync=not myadc.async_io) as prefetch:
prefetch(buf_prefetch, 0, nocc)
for p0, p1 in lib.prange(0, nocc, blksize):
buf, buf_prefetch = buf_prefetch, buf
prefetch(buf_prefetch, p1, nocc)
nrow = (p1 - p0) * nocc
dat = ao2mo._ao2mo.nr_e2(buf[:nrow], mo_coeff, (0,nmo,0,nmo),
's4', 's1', out=outbuf, ao_loc=ao_loc)
save_occ_frac(p0, p1, dat)
cput2 = log.timer_debug1('transforming oopp', *cput2)
prefetch(buf_prefetch, nocc, nmo)
for p0, p1 in lib.prange(0, nvir, blksize):
buf, buf_prefetch = buf_prefetch, buf
prefetch(buf_prefetch, nocc+p1, nmo)
nrow = (p1 - p0) * nocc
dat = ao2mo._ao2mo.nr_e2(buf[:nrow], mo_coeff, (0,nmo,0,nmo),
's4', 's1', out=outbuf, ao_loc=ao_loc)
save_vir_frac(p0, p1, dat)
cput2 = log.timer_debug1('transforming ovpp [%d:%d]'%(p0,p1), *cput2)
cput1 = log.timer_debug1('transforming oppp', *cput1)
############### forming eris_vvvv ########################################
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 = []
cput3 = logger.process_clock(), logger.perf_counter()
avail_mem = (myadc.max_memory - lib.current_memory()[0]) * 0.5
chnk_size = calculate_chunk_size(myadc)
# Cache vvvv data in an unlinked h5 temporary file.
h5cache_vvvv = eris._h5cache_vvvv = lib.H5TmpFile()
for p in range(0,vir.shape[1],chnk_size):
if chnk_size < vir.shape[1] :
orb_slice = vir[:, p:p+chnk_size]
else:
orb_slice = vir[:, p:]
with lib.H5TmpFile() as tmpf:
ao2mo.outcore.general(mol, (orb_slice, vir, vir, vir), tmpf,
max_memory=avail_mem, ioblk_size=100, compact=False)
vvvv = tmpf['eri_mo'][:]
vvvv = vvvv.reshape(orb_slice.shape[1], vir.shape[1], vir.shape[1], vir.shape[1])
vvvv = np.ascontiguousarray(vvvv.transpose(0,2,1,3)).reshape(-1, nvir, nvir * nvir)
vvvv_p = h5cache_vvvv.create_dataset(str(p), data=vvvv)
eris.vvvv.append(vvvv_p)
vvvv = None
cput3 = log.timer_debug1('transforming vvvv', *cput3)
log.timer('ADC integral transformation', *cput0)
return eris
### DF integral transformation for integrals in Chemists' notation###
def transform_integrals_df(myadc):
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(myadc.stdout, myadc.verbose)
mo_coeff = np.asarray(myadc.mo_coeff, order='F')
nocc = myadc._nocc
nao, nmo = mo_coeff.shape
nvir = myadc._nmo - myadc._nocc
with_df = myadc.with_df
naux = with_df.get_naoaux()
eris = lambda: None
eris.vvvv = None
eris.ovvv = None
eris.ceee = None
Loo = np.empty((naux,nocc,nocc))
Lvo = np.empty((naux,nvir,nocc))
eris.Lvv = np.empty((naux,nvir,nvir))
eris.Lov = np.empty((naux,nocc,nvir))
if myadc.ncvs is not None and myadc.ncvs > 0:
ncvs = myadc.ncvs
eris.Lce = np.empty((naux,ncvs,nvir))
eris.Lee = eris.Lvv
ijslice = (0, nmo, 0, nmo)
Lpq = None
p1 = 0
for eri1 in with_df.loop():
Lpq = ao2mo._ao2mo.nr_e2(eri1, mo_coeff, ijslice, aosym='s2', out=Lpq).reshape(-1,nmo,nmo)
p0, p1 = p1, p1 + Lpq.shape[0]
Loo[p0:p1] = Lpq[:,:nocc,:nocc]
#Lov[p0:p1] = Lpq[:,:nocc,nocc:]
eris.Lov[p0:p1] = Lpq[:,:nocc,nocc:]
Lvo[p0:p1] = Lpq[:,nocc:,:nocc]
eris.Lvv[p0:p1] = Lpq[:,nocc:,nocc:]
if myadc.ncvs is not None and myadc.ncvs > 0:
ncvs = myadc.ncvs
eris.Lce[p0:p1] = Lpq[:,:ncvs,nocc:]
eris.Lee = eris.Lvv
Loo = Loo.reshape(naux,nocc*nocc)
eris.Lov = eris.Lov.reshape(naux,nocc*nvir)
Lvo = Lvo.reshape(naux,nocc*nvir)
eris.Lvv = eris.Lvv.reshape(naux,nvir*nvir)
if myadc.ncvs is not None and myadc.ncvs > 0:
ncvs = myadc.ncvs
eris.Lee = eris.Lvv
eris.Lce = eris.Lce.reshape(naux,myadc.ncvs*nvir)
if myadc.if_naf:
W = lib.ddot(Loo, Loo.T) + lib.ddot(eris.Lov,eris.Lov.T) + lib.ddot(Lvo,Lvo.T) + lib.ddot(eris.Lvv,eris.Lvv.T)
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)
if myadc.ncvs is not None and myadc.ncvs > 0:
ncvs = myadc.ncvs
eris.Lee = eris.Lvv
eris.Lce = eris.Lov.reshape(myadc.naux,nocc,nvir)[:,:ncvs,:]
eris.feri1 = lib.H5TmpFile()
eris.oooo = eris.feri1.create_dataset('oooo', (nocc,nocc,nocc,nocc), 'f8')
eris.oovv = eris.feri1.create_dataset(
'oovv', (nocc,nocc,nvir,nvir), 'f8', chunks=(nocc,nocc,1,nvir))
eris.ovoo = eris.feri1.create_dataset(
'ovoo', (nocc,nvir,nocc,nocc), 'f8', chunks=(nocc,1,nocc,nocc))
eris.ovvo = eris.feri1.create_dataset(
'ovvo', (nocc,nvir,nvir,nocc), 'f8', chunks=(nocc,1,nvir,nocc))
eris.oooo[:] = lib.ddot(Loo.T, Loo).reshape(nocc,nocc,nocc,nocc)
eris.ovoo[:] = lib.ddot(eris.Lov.T, Loo).reshape(nocc,nvir,nocc,nocc)
eris.oovv[:] = lib.ddot(Loo.T, eris.Lvv).reshape(nocc,nocc,nvir,nvir)
eris.ovvo[:] = lib.ddot(eris.Lov.T, Lvo).reshape(nocc,nvir,nvir,nocc)
log.timer('DF-ADC integral transformation', *cput0)
return eris
def calculate_chunk_size(myadc):
avail_mem = (myadc.max_memory - lib.current_memory()[0]) * 0.5
vvv_mem = (myadc._nvir**3) * 8/1e6
chnk_size = int(avail_mem/vvv_mem)
if chnk_size <= 0 :
chnk_size = 1
return chnk_size
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))
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 unpack_eri_2(eri, norb):
n_oo = norb * (norb - 1) // 2
ind_oo = np.tril_indices(norb,k=-1)
eri_ = None
if len(eri.shape) == 2:
if (eri.shape[0] != n_oo or eri.shape[1] != n_oo):
raise TypeError("ERI dimensions don't match")
temp = np.zeros((n_oo, norb, norb))
temp[:, ind_oo[0], ind_oo[1]] = eri
temp[:, ind_oo[1], ind_oo[0]] = -eri
eri_ = np.zeros((norb, norb, norb, norb))
eri_[ind_oo[0], ind_oo[1]] = temp
eri_[ind_oo[1], ind_oo[0]] = -temp
else:
raise RuntimeError("ERI does not have a correct dimension")
return eri_