def ao2mo(self, mo_coeff):
# the exact integral transformation
eris = casscf_class.ao2mo(self, mo_coeff)
log = logger.Logger(self.stdout, self.verbose)
# Add the approximate diagonal term for orbital hessian
t1 = t0 = (time.clock(), time.time())
mo = numpy.asarray(mo_coeff, order='F')
nao, nmo = mo.shape
ncore = self.ncore
eris.j_pc = numpy.zeros((nmo,ncore))
k_cp = numpy.zeros((ncore,nmo))
fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_iltj')
fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv
ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2')
bufs1 = numpy.empty((self.with_df.blockdim,nmo,nmo))
for eri1 in self.with_df.loop():
naux = eri1.shape[0]
buf = bufs1[:naux]
fdrv(ftrans, fmmm,
buf.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
mo.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(naux), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_void_p(0), ctypes.c_int(0))
bufd = numpy.einsum('kii->ki', buf)
eris.j_pc += numpy.einsum('ki,kj->ij', bufd, bufd[:,:ncore])
k_cp += numpy.einsum('kij,kij->ij', buf[:,:ncore], buf[:,:ncore])
t1 = log.timer_debug1('j_pc and k_pc', *t1)
eris.k_pc = k_cp.T.copy()
log.timer('ao2mo density fit part', *t0)
return eris
def get_h2eff(self, mo_coeff=None): # For CASCI
if self.with_df:
mo = numpy.asarray(mo_coeff, order='F')
nao, nmo = mo.shape
naoaux = self.with_df.get_naoaux()
buf = numpy.empty((naoaux,nmo*(nmo+1)//2))
fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_s2')
fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv
ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2')
b0 = 0
for eri1 in self.with_df.loop():
naux = eri1.shape[0]
fdrv(ftrans, fmmm,
buf[b0:b0+naux].ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
mo.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(naux), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_void_p(0), ctypes.c_int(0))
b0 += naux
eri = pyscf.lib.dot(buf.T, buf)
return eri
else:
return casscf_class.get_h2eff(self, mo_coeff)
def get_h2eff(self, mo_coeff=None): # For CASCI
if self.with_df:
mo = numpy.asarray(mo_coeff, order='F')
nao, nmo = mo.shape
naoaux = self.with_df.get_naoaux()
buf = numpy.empty((naoaux,nmo*(nmo+1)//2))
fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_s2')
fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv
ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2')
b0 = 0
for eri1 in self.with_df.loop():
naux = eri1.shape[0]
fdrv(ftrans, fmmm,
buf[b0:b0+naux].ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
mo.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(naux), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_void_p(0), ctypes.c_int(0))
b0 += naux
eri = pyscf.lib.dot(buf.T, buf)
return eri
else:
return casscf_class.get_h2eff(self, mo_coeff)
def ao2mo(self, mo_coeff):
# the exact integral transformation
eris = casscf_class.ao2mo(self, mo_coeff)
log = logger.Logger(self.stdout, self.verbose)
# Add the approximate diagonal term for orbital hessian
t1 = t0 = (time.clock(), time.time())
mo = numpy.asarray(mo_coeff, order='F')
nao, nmo = mo.shape
ncore = self.ncore
eris.j_pc = numpy.zeros((nmo,ncore))
k_cp = numpy.zeros((ncore,nmo))
fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_iltj')
fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv
ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2')
bufs1 = numpy.empty((self.with_df.blockdim,nmo,nmo))
for eri1 in self.with_df.loop():
naux = eri1.shape[0]
buf = bufs1[:naux]
fdrv(ftrans, fmmm,
buf.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
mo.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(naux), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_void_p(0), ctypes.c_int(0))
bufd = numpy.einsum('kii->ki', buf)
eris.j_pc += numpy.einsum('ki,kj->ij', bufd, bufd[:,:ncore])
k_cp += numpy.einsum('kij,kij->ij', buf[:,:ncore], buf[:,:ncore])
t1 = log.timer_debug1('j_pc and k_pc', *t1)
eris.k_pc = k_cp.T.copy()
log.timer('ao2mo density fit part', *t0)
return eris
def ao2mo_(casscf, mo):
t0 = (time.clock(), time.time())
log = logger.Logger(casscf.stdout, casscf.verbose)
# using dm=[], a hacky call to dfhf.get_jk, to generate casscf._cderi
dfhf.get_jk_(casscf, casscf.mol, [])
if log.verbose >= logger.DEBUG1:
t1 = log.timer('Generate density fitting integrals', *t0)
if hasattr(casscf._scf, '_tag_df') and casscf._scf._tag_df:
eris = _ERIS(casscf, mo)
else:
# Only approximate the orbital rotation, call the 4-center integral
# transformation. CASSCF is exact.
eris = mc_ao2mo._ERIS(casscf, mo, 'incore', level=2)
t0 = (time.clock(), time.time())
mo = numpy.asarray(mo, order='F')
nao, nmo = mo.shape
ncore = casscf.ncore
eris.j_pc = numpy.zeros((nmo,ncore))
k_cp = numpy.zeros((ncore,nmo))
fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_iltj')
fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv
ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2')
bufs1 = numpy.empty((dfhf.BLOCKDIM,nmo,nmo))
with df.load(casscf._cderi) as feri:
for b0, b1 in dfhf.prange(0, casscf._naoaux, dfhf.BLOCKDIM):
eri1 = numpy.asarray(feri[b0:b1], order='C')
buf = bufs1[:b1-b0]
if log.verbose >= logger.DEBUG1:
t1 = log.timer('load buf %d:%d'%(b0,b1), *t1)
fdrv(ftrans, fmmm,
buf.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
mo.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(b1-b0), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_void_p(0), ctypes.c_int(0))
if log.verbose >= logger.DEBUG1:
t1 = log.timer('transform [%d:%d]'%(b0,b1), *t1)
bufd = numpy.einsum('kii->ki', buf)
eris.j_pc += numpy.einsum('ki,kj->ij', bufd, bufd[:,:ncore])
k_cp += numpy.einsum('kij,kij->ij', buf[:,:ncore], buf[:,:ncore])
if log.verbose >= logger.DEBUG1:
t1 = log.timer('j_pc and k_pc', *t1)
eri1 = None
eris.k_pc = k_cp.T.copy()
log.timer('ao2mo density fit part', *t0)
return eris
def ao2mo(self, mo):
t0 = (time.clock(), time.time())
ncore = self.ncore
log = pyscf.lib.logger.Logger(self.stdout, self.verbose)
# using dm=[], a hacky call to dfhf.get_jk, to generate self._cderi
self.get_jk(self.mol, [])
if log.verbose >= pyscf.lib.logger.DEBUG1:
t1 = log.timer('Generate density fitting integrals', *t0)
eris = mc_ao2mo._ERIS(self, mo, 'incore', level=2)
t0 = (time.clock(), time.time())
mo = numpy.asarray(mo, order='F')
nao, nmo = mo.shape
eris.j_pc = numpy.zeros((nmo,ncore))
k_cp = numpy.zeros((ncore,nmo))
fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_iltj')
fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv
ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2kl')
bufs1 = numpy.empty((dfhf.BLOCKDIM,nmo,nmo))
with df.load(self._cderi) as feri:
for b0, b1 in dfhf.prange(0, self._naoaux, dfhf.BLOCKDIM):
eri1 = numpy.array(feri[b0:b1], copy=False)
buf = bufs1[:b1-b0]
if log.verbose >= pyscf.lib.logger.DEBUG1:
t1 = log.timer('load buf %d:%d'%(b0,b1), *t1)
fdrv(ftrans, fmmm,
buf.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
mo.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(b1-b0), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_void_p(0), ctypes.c_int(0))
if log.verbose >= pyscf.lib.logger.DEBUG1:
t1 = log.timer('transform [%d:%d]'%(b0,b1), *t1)
bufd = numpy.einsum('kii->ki', buf).copy()
#:eris.j_pc += numpy.einsum('ki,kj->ij', bufd, bufd[:,:ncore])
pyscf.lib.dot(bufd.T, numpy.asarray(bufd[:,:ncore],order='C'),
1, eris.j_pc, 1)
k_cp += numpy.einsum('kij,kij->ij', buf[:,:ncore], buf[:,:ncore])
if log.verbose >= pyscf.lib.logger.DEBUG1:
t1 = log.timer('j_pc and k_pc', *t1)
eri1 = None
eris.k_pc = k_cp.T.copy()
log.timer('ao2mo density fit part', *t0)
return eris
def ao2mo(self, mo_coeff):
log = logger.Logger(self.stdout, self.verbose)
# the exact integral transformation
eris = casscf_class.ao2mo(self, mo_coeff)
# using dm=[], a hacky call to dfhf.get_jk, to generate self._cderi
dfhf.get_jk_(self, self.mol, [])
# Add the approximate diagonal term for orbital hessian
t0 = (time.clock(), time.time())
mo = numpy.asarray(mo_coeff, order='F')
nao, nmo = mo.shape
ncore = self.ncore
eris.j_pc = numpy.zeros((nmo,ncore))
k_cp = numpy.zeros((ncore,nmo))
fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_iltj')
fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv
ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2')
bufs1 = numpy.empty((dfhf.BLOCKDIM,nmo,nmo))
with df.load(self._cderi) as feri:
for b0, b1 in dfhf.prange(0, self._naoaux, dfhf.BLOCKDIM):
eri1 = numpy.asarray(feri[b0:b1], order='C')
buf = bufs1[:b1-b0]
if log.verbose >= logger.DEBUG1:
t1 = log.timer('load buf %d:%d'%(b0,b1), *t1)
fdrv(ftrans, fmmm,
buf.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
mo.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(b1-b0), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_void_p(0), ctypes.c_int(0))
if log.verbose >= logger.DEBUG1:
t1 = log.timer('transform [%d:%d]'%(b0,b1), *t1)
bufd = numpy.einsum('kii->ki', buf)
eris.j_pc += numpy.einsum('ki,kj->ij', bufd, bufd[:,:ncore])
k_cp += numpy.einsum('kij,kij->ij', buf[:,:ncore], buf[:,:ncore])
if log.verbose >= logger.DEBUG1:
t1 = log.timer('j_pc and k_pc', *t1)
eri1 = None
eris.k_pc = k_cp.T.copy()
log.timer('ao2mo density fit part', *t0)
return eris
def ao2mo(self, mo):
ncore = self.ncore
#self._cderi = None # FIXME? leave as much memory as possible for mc_ao2mo
eris = mc_ao2mo._ERIS(self, mo, 'incore', 2)
# using dm=[], a hacky call to dfhf.get_jk, to generate self._cderi
t0 = (time.clock(), time.time())
log = pyscf.lib.logger.Logger(self.stdout, self.verbose)
self.get_jk(self.mol, [])
if log.verbose >= pyscf.lib.logger.DEBUG1:
t1 = log.timer('Generate density fitting integrals', *t0)
mo = numpy.asarray(mo, order='F')
nao, nmo = mo.shape
eris.j_cp = numpy.zeros((ncore,nmo))
eris.k_cp = numpy.zeros((ncore,nmo))
fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_iltj')
fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv
ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2kl')
with df.load(self._cderi) as feri:
for b0, b1 in dfhf.prange(0, self._naoaux, dfhf.BLOCKDIM):
eri1 = numpy.array(feri[b0:b1], copy=False)
buf = numpy.empty((b1-b0,nmo,nmo))
if log.verbose >= pyscf.lib.logger.DEBUG1:
t1 = log.timer('load buf %d:%d'%(b0,b1), *t1)
fdrv(ftrans, fmmm,
buf.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
mo.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(b1-b0), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_void_p(0), ctypes.c_int(0))
if log.verbose >= pyscf.lib.logger.DEBUG1:
t1 = log.timer('transform [%d:%d]'%(b0,b1), *t1)
bufd = numpy.einsum('kii->ki', buf).copy()
#:eris.j_cp += numpy.einsum('ki,kj->ij', bufd[:,:ncore], bufd)
pyscf.lib.dot(bufd[:,:ncore].T.copy(), bufd, 1, eris.j_cp, 1)
eris.k_cp += numpy.einsum('kij,kij->ij', buf[:,:ncore], buf[:,:ncore])
if log.verbose >= pyscf.lib.logger.DEBUG1:
t1 = log.timer('j_cp and k_cp', *t1)
return eris
def ao2mo_aaaa(casscf, mo):
dfhf.get_jk_(casscf, casscf.mol, [])
nao, nmo = mo.shape
buf = numpy.empty((casscf._naoaux,nmo*(nmo+1)//2))
mo = numpy.asarray(mo, order='F')
fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_s2')
fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv
ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2')
with df.load(casscf._cderi) as feri:
for b0, b1 in dfhf.prange(0, casscf._naoaux, dfhf.BLOCKDIM):
eri1 = numpy.asarray(feri[b0:b1], order='C')
fdrv(ftrans, fmmm,
buf[b0:b1].ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
mo.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(b1-b0), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_void_p(0), ctypes.c_int(0))
eri1 = None
eri = pyscf.lib.dot(buf.T, buf)
return eri
def half_e1(eri_ao, mo_coeffs, compact=True):
r'''Given two set of orbitals, half transform the (ij| pair of 8-fold or
4-fold AO integrals (ij|kl)
Args:
eri_ao : ndarray
AO integrals, can be either 8-fold or 4-fold symmetry.
mo_coeffs : list of ndarray
Two sets of orbital coefficients, corresponding to the i, j
indices of (ij|kl)
Kwargs:
compact : bool
When compact is True, the returned MO integrals uses the highest
possible permutation symmetry. If it's False, the function will
abandon any permutation symmetry, and return the "plain" MO
integrals
Returns:
ndarray of transformed MO integrals. The MO integrals may or may not
have the permutation symmetry, depending on the given orbitals, and
the kwargs compact.
Examples:
>>> from pyscf import gto
>>> from pyscf import ao2mo
>>> mol = gto.M(atom='O 0 0 0; H 0 1 0; H 0 0 1', basis='sto3g')
>>> eri = _vhf.int2e_sph(mol._atm, mol._bas, mol._env)
>>> mo1 = numpy.random.random((mol.nao_nr(), 10))
>>> mo2 = numpy.random.random((mol.nao_nr(), 8))
>>> eri1 = ao2mo.incore.half_e1(eri, (mo1,mo2))
>>> eri1 = ao2mo.incore.half_e1(eri, (mo1,mo2))
>>> print(eri1.shape)
(80, 28)
>>> eri1 = ao2mo.incore.half_e1(eri, (mo1,mo2), compact=False)
>>> print(eri1.shape)
(80, 28)
>>> eri1 = ao2mo.incore.half_e1(eri, (mo1,mo1))
>>> print(eri1.shape)
(55, 28)
'''
eri_ao = numpy.asarray(eri_ao, order='C')
nmoi = mo_coeffs[0].shape[1]
nmoj = mo_coeffs[1].shape[1]
nao = mo_coeffs[0].shape[0]
nao_pair = nao*(nao+1)//2
ijmosym, nij_pair, moij, ijshape = _conc_mos(mo_coeffs[0], mo_coeffs[1], compact)
ijshape = (ijshape[0], ijshape[1]-ijshape[0],
ijshape[2], ijshape[3]-ijshape[2])
eri1 = numpy.empty((nij_pair,nao_pair))
if nij_pair == 0:
return eri1
if eri_ao.size == nao_pair**2: # 4-fold symmetry
ftrans = _ao2mo._fpointer('AO2MOtranse1_incore_s4')
else:
ftrans = _ao2mo._fpointer('AO2MOtranse1_incore_s8')
if ijmosym == 's2':
fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_s2')
elif nmoi <= nmoj:
fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_iltj')
else:
fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_igtj')
fdrv = getattr(_ao2mo.libao2mo, 'AO2MOnr_e1incore_drv')
bufs = numpy.empty((BLOCK, nij_pair))
for blk0 in range(0, nao_pair, BLOCK):
blk1 = min(blk0+BLOCK, nao_pair)
buf = bufs[:blk1-blk0]
fdrv(ftrans, fmmm,
buf.ctypes.data_as(ctypes.c_void_p),
eri_ao.ctypes.data_as(ctypes.c_void_p),
moij.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(blk0), ctypes.c_int(blk1-blk0),
ctypes.c_int(nao),
ctypes.c_int(ijshape[0]), ctypes.c_int(ijshape[1]),
ctypes.c_int(ijshape[2]), ctypes.c_int(ijshape[3]))
eri1[:,blk0:blk1] = buf.T
return eri1
def get_jk_(mf, mol, dms, hermi=1, with_j=True, with_k=True):
t0 = (time.clock(), time.time())
log = logger.Logger(mf.stdout, mf.verbose)
if not hasattr(mf, '_cderi') or mf._cderi is None:
nao = mol.nao_nr()
nao_pair = nao*(nao+1)//2
auxmol = df.incore.format_aux_basis(mol, mf.auxbasis)
mf._naoaux = auxmol.nao_nr()
if (nao_pair*mf._naoaux*8/1e6*2+pyscf.lib.current_memory()[0]
< mf.max_memory*.8):
mf._cderi = df.incore.cholesky_eri(mol, auxbasis=mf.auxbasis,
verbose=log)
else:
mf._cderi = tempfile.NamedTemporaryFile()
df.outcore.cholesky_eri(mol, mf._cderi.name, auxbasis=mf.auxbasis,
verbose=log)
# if (nao_pair*mf._naoaux*8/1e6+pyscf.lib.current_memory()[0]
# < mf.max_memory*.9):
# with df.load(mf._cderi) as feri:
# cderi = numpy.asarray(feri)
# mf._cderi = cderi
if mf._naoaux is None:
# By overwriting mf._cderi, one can provide the Cholesky integrals for "DF/RI" calculation
with df.load(mf._cderi) as feri:
mf._naoaux = feri.shape[0]
if len(dms) == 0:
return [], []
cderi = mf._cderi
nao = mol.nao_nr()
fmmm = df.incore._fpointer('RIhalfmmm_nr_s2_bra')
fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv
ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2')
if isinstance(dms, numpy.ndarray) and dms.ndim == 2:
dms = [dms]
nset = 1
else:
nset = len(dms)
vj = numpy.zeros((nset,nao,nao))
vk = numpy.zeros((nset,nao,nao))
#:vj = reduce(numpy.dot, (cderi.reshape(-1,nao*nao), dm.reshape(-1),
#: cderi.reshape(-1,nao*nao))).reshape(nao,nao)
if hermi == 1:
# I cannot assume dm is positive definite because it might be the density
# matrix difference when the mf.direct_scf flag is set.
dmtril = []
cpos = []
cneg = []
for k, dm in enumerate(dms):
if with_j:
dmtril.append(pyscf.lib.pack_tril(dm+dm.T))
for i in range(nao):
dmtril[k][i*(i+1)//2+i] *= .5
if with_k:
e, c = scipy.linalg.eigh(dm)
pos = e > OCCDROP
neg = e < -OCCDROP
#:vk = numpy.einsum('pij,jk->kpi', cderi, c[:,abs(e)>OCCDROP])
#:vk = numpy.einsum('kpi,kpj->ij', vk, vk)
tmp = numpy.einsum('ij,j->ij', c[:,pos], numpy.sqrt(e[pos]))
cpos.append(numpy.asarray(tmp, order='F'))
tmp = numpy.einsum('ij,j->ij', c[:,neg], numpy.sqrt(-e[neg]))
cneg.append(numpy.asarray(tmp, order='F'))
if mf.verbose >= logger.DEBUG1:
t1 = log.timer('Initialization', *t0)
with df.load(cderi) as feri:
buf = numpy.empty((BLOCKDIM*nao,nao))
for b0, b1 in prange(0, mf._naoaux, BLOCKDIM):
eri1 = numpy.array(feri[b0:b1], copy=False)
if mf.verbose >= logger.DEBUG1:
t1 = log.timer('load buf %d:%d'%(b0,b1), *t1)
for k in range(nset):
if with_j:
buf1 = reduce(numpy.dot, (eri1, dmtril[k], eri1))
vj[k] += pyscf.lib.unpack_tril(buf1, hermi)
if with_k and cpos[k].shape[1] > 0:
buf1 = buf[:(b1-b0)*cpos[k].shape[1]]
fdrv(ftrans, fmmm,
buf1.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
cpos[k].ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(b1-b0), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(cpos[k].shape[1]),
ctypes.c_int(0), ctypes.c_int(0))
vk[k] += pyscf.lib.dot(buf1.T, buf1)
if with_k and cneg[k].shape[1] > 0:
buf1 = buf[:(b1-b0)*cneg[k].shape[1]]
fdrv(ftrans, fmmm,
buf1.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
cneg[k].ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(b1-b0), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(cneg[k].shape[1]),
ctypes.c_int(0), ctypes.c_int(0))
vk[k] -= pyscf.lib.dot(buf1.T, buf1)
if mf.verbose >= logger.DEBUG1:
t1 = log.timer('jk', *t1)
else:
#:vk = numpy.einsum('pij,jk->pki', cderi, dm)
#:vk = numpy.einsum('pki,pkj->ij', cderi, vk)
fcopy = df.incore._fpointer('RImmm_nr_s2_copy')
rargs = (ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(0))
dms = [numpy.asarray(dm, order='F') for dm in dms]
if mf.verbose >= logger.DEBUG1:
t1 = log.timer('Initialization', *t0)
with df.load(cderi) as feri:
buf = numpy.empty((2,BLOCKDIM,nao,nao))
for b0, b1 in prange(0, mf._naoaux, BLOCKDIM):
eri1 = numpy.array(feri[b0:b1], copy=False)
if mf.verbose >= logger.DEBUG1:
t1 = log.timer('load buf %d:%d'%(b0,b1), *t1)
for k in range(nset):
buf1 = buf[0,:b1-b0]
fdrv(ftrans, fmmm,
buf1.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
dms[k].ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(b1-b0), *rargs)
rho = numpy.einsum('kii->k', buf1)
vj[k] += pyscf.lib.unpack_tril(numpy.dot(rho, eri1), 1)
if with_k:
buf2 = buf[1,:b1-b0]
fdrv(ftrans, fcopy,
buf2.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
dms[k].ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(b1-b0), *rargs)
vk[k] += pyscf.lib.dot(buf1.reshape(-1,nao).T,
buf2.reshape(-1,nao))
if mf.verbose >= logger.DEBUG1:
t1 = log.timer('jk', *t1)
if len(dms) == 1:
vj = vj[0]
vk = vk[0]
logger.timer(mf, 'vj and vk', *t0)
return vj, vk
def __init__(self, casscf, mo):
assert(casscf._scf._tag_df)
import gc
gc.collect()
log = logger.Logger(casscf.stdout, casscf.verbose)
mol = casscf.mol
nao, nmo = mo.shape
ncore = casscf.ncore
ncas = casscf.ncas
nocc = ncore + ncas
naoaux = casscf._naoaux
mem_incore, mem_outcore, mem_basic = _mem_usage(ncore, ncas, nmo)
mem_now = pyscf.lib.current_memory()[0]
max_memory = max(3000, casscf.max_memory*.9-mem_now)
if max_memory < mem_basic:
log.warn('Calculation needs %d MB memory, over CASSCF.max_memory (%d MB) limit',
(mem_basic+mem_now)/.9, casscf.max_memory)
t0 = (time.clock(), time.time())
self._tmpfile = tempfile.NamedTemporaryFile()
self.feri = h5py.File(self._tmpfile.name, 'w')
self.ppaa = self.feri.create_dataset('ppaa', (nmo,nmo,ncas,ncas), 'f8')
self.papa = self.feri.create_dataset('papa', (nmo,ncas,nmo,ncas), 'f8')
self.j_pc = numpy.zeros((nmo,ncore))
k_cp = numpy.zeros((ncore,nmo))
mo = numpy.asarray(mo, order='F')
_tmpfile1 = tempfile.NamedTemporaryFile()
fxpp = h5py.File(_tmpfile1.name)
bufpa = numpy.empty((naoaux,nmo,ncas))
bufs1 = numpy.empty((dfhf.BLOCKDIM,nmo,nmo))
fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_iltj')
fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv
ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2')
t2 = t1 = t0
fxpp_keys = []
with df.load(casscf._cderi) as feri:
for b0, b1 in dfhf.prange(0, naoaux, dfhf.BLOCKDIM):
eri1 = numpy.asarray(feri[b0:b1], order='C')
if log.verbose >= logger.DEBUG1:
t2 = log.timer('load buf %d:%d'%(b0,b1), *t2)
bufpp = bufs1[:b1-b0]
fdrv(ftrans, fmmm,
bufpp.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
mo.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(b1-b0), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_void_p(0), ctypes.c_int(0))
fxpp_keys.append([str(b0), b0, b1])
fxpp[str(b0)] = bufpp.transpose(1,2,0)
bufpa[b0:b1] = bufpp[:,:,ncore:nocc]
bufd = numpy.einsum('kii->ki', bufpp)
self.j_pc += numpy.einsum('ki,kj->ij', bufd, bufd[:,:ncore])
k_cp += numpy.einsum('kij,kij->ij', bufpp[:,:ncore], bufpp[:,:ncore])
if log.verbose >= logger.DEBUG1:
t1 = log.timer('j_pc and k_pc', *t1)
eri1 = None
self.k_pc = k_cp.T.copy()
bufs1 = bufpp = None
t1 = log.timer('density fitting ao2mo pass1', *t0)
mem_now = pyscf.lib.current_memory()[0]
nblk = int(max(8, min(nmo, ((max_memory-mem_now)*1e6/8-bufpa.size)/(ncas**2*nmo))))
bufs1 = numpy.empty((nblk,ncas,nmo,ncas))
dgemm = pyscf.lib.numpy_helper._dgemm
for p0, p1 in prange(0, nmo, nblk):
#tmp = numpy.dot(bufpa[:,p0:p1].reshape(naoaux,-1).T,
# bufpa.reshape(naoaux,-1))
tmp = bufs1[:p1-p0]
dgemm('T', 'N', (p1-p0)*ncas, nmo*ncas, naoaux,
bufpa.reshape(naoaux,-1), bufpa.reshape(naoaux,-1),
tmp.reshape(-1,nmo*ncas), 1, 0, p0*ncas, 0, 0)
self.papa[p0:p1] = tmp.reshape(p1-p0,ncas,nmo,ncas)
bufaa = bufpa[:,ncore:nocc,:].copy().reshape(-1,ncas**2)
bufs1 = bufpa = None
t1 = log.timer('density fitting papa pass2', *t1)
mem_now = pyscf.lib.current_memory()[0]
nblk = int(max(8, min(nmo, (max_memory-mem_now)*1e6/8/(nmo*naoaux+ncas**2*nmo))))
bufs1 = numpy.empty((nblk,nmo,naoaux))
bufs2 = numpy.empty((nblk,nmo,ncas,ncas))
for p0, p1 in prange(0, nmo, nblk):
nrow = p1 - p0
buf = bufs1[:nrow]
tmp = bufs2[:nrow].reshape(-1,ncas**2)
col0 = 0
for key, col0, col1 in fxpp_keys:
buf[:nrow,:,col0:col1] = fxpp[key][p0:p1]
pyscf.lib.dot(buf.reshape(-1,naoaux), bufaa, 1, tmp)
self.ppaa[p0:p1] = tmp.reshape(p1-p0,nmo,ncas,ncas)
bufs1 = bufs2 = buf = None
t1 = log.timer('density fitting ppaa pass2', *t1)
fxpp.close()
self.feri.flush()
dm_core = numpy.dot(mo[:,:ncore], mo[:,:ncore].T)
vj, vk = casscf.get_jk(mol, dm_core)
self.vhf_c = reduce(numpy.dot, (mo.T, vj*2-vk, mo))
t0 = log.timer('density fitting ao2mo', *t0)
def get_jk(dfobj, mol, dms, hermi=1, vhfopt=None, with_j=True, with_k=True):
t0 = t1 = (time.clock(), time.time())
log = logger.Logger(dfobj.stdout, dfobj.verbose)
if len(dms) == 0:
return [], []
elif isinstance(dms, numpy.ndarray) and dms.ndim == 2:
nset = 1
dms = [dms]
else:
nset = len(dms)
nao = dms[0].shape[0]
fmmm = _ri._fpointer('RIhalfmmm_nr_s2_bra')
fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv
ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2')
vj = numpy.zeros((nset, nao, nao))
vk = numpy.zeros((nset, nao, nao))
null = pyscf.lib.c_null_ptr()
#:vj = reduce(numpy.dot, (cderi.reshape(-1,nao*nao), dm.reshape(-1),
#: cderi.reshape(-1,nao*nao))).reshape(nao,nao)
if hermi == 1: # and numpy.einsum('ij,ij->', dm, ovlp) > 0.1
# I cannot assume dm is positive definite because it might be the density
# matrix difference when the mf.direct_scf flag is set.
dmtril = []
cpos = []
cneg = []
for k, dm in enumerate(dms):
if with_j:
dmtril.append(pyscf.lib.pack_tril(dm + dm.T))
i = numpy.arange(nao)
dmtril[k][i * (i + 1) // 2 + i] *= .5
if with_k:
e, c = scipy.linalg.eigh(dm)
pos = e > OCCDROP
neg = e < -OCCDROP
#:vk = numpy.einsum('pij,jk->kpi', cderi, c[:,abs(e)>OCCDROP])
#:vk = numpy.einsum('kpi,kpj->ij', vk, vk)
tmp = numpy.einsum('ij,j->ij', c[:, pos], numpy.sqrt(e[pos]))
cpos.append(numpy.asarray(tmp, order='F'))
tmp = numpy.einsum('ij,j->ij', c[:, neg], numpy.sqrt(-e[neg]))
cneg.append(numpy.asarray(tmp, order='F'))
buf = numpy.empty((dfobj.blockdim * nao, nao))
for eri1 in dfobj.loop():
naux, nao_pair = eri1.shape
assert (nao_pair == nao * (nao + 1) // 2)
for k in range(nset):
if with_j:
buf1 = reduce(numpy.dot, (eri1, dmtril[k], eri1))
vj[k] += pyscf.lib.unpack_tril(buf1, hermi)
if with_k and cpos[k].shape[1] > 0:
buf1 = buf[:naux * cpos[k].shape[1]]
fdrv(ftrans, fmmm, buf1.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
cpos[k].ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(naux),
ctypes.c_int(nao), ctypes.c_int(0),
ctypes.c_int(cpos[k].shape[1]), ctypes.c_int(0),
ctypes.c_int(0), null, ctypes.c_int(0))
vk[k] += pyscf.lib.dot(buf1.T, buf1)
if with_k and cneg[k].shape[1] > 0:
buf1 = buf[:naux * cneg[k].shape[1]]
fdrv(ftrans, fmmm, buf1.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
cneg[k].ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(naux),
ctypes.c_int(nao), ctypes.c_int(0),
ctypes.c_int(cneg[k].shape[1]), ctypes.c_int(0),
ctypes.c_int(0), null, ctypes.c_int(0))
vk[k] -= pyscf.lib.dot(buf1.T, buf1)
t1 = log.timer_debug1('jk', *t1)
else:
#:vk = numpy.einsum('pij,jk->pki', cderi, dm)
#:vk = numpy.einsum('pki,pkj->ij', cderi, vk)
fcopy = _ri._fpointer('RImmm_nr_s2_copy')
rargs = (ctypes.c_int(nao), ctypes.c_int(0), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(0), null, ctypes.c_int(0))
dms = [numpy.asarray(dm, order='F') for dm in dms]
buf = numpy.empty((2, dfobj.blockdim, nao, nao))
for eri1 in dfobj.loop():
naux, nao_pair = eri1.shape
for k in range(nset):
buf1 = buf[0, :naux]
fdrv(ftrans, fmmm, buf1.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
dms[k].ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(naux), *rargs)
rho = numpy.einsum('kii->k', buf1)
vj[k] += pyscf.lib.unpack_tril(numpy.dot(rho, eri1), 1)
if with_k:
buf2 = buf[1, :naux]
fdrv(ftrans, fcopy, buf2.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
dms[k].ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(naux), *rargs)
vk[k] += pyscf.lib.dot(
buf1.reshape(-1, nao).T, buf2.reshape(-1, nao))
t1 = log.timer_debug1('jk', *t1)
if len(dms) == 1:
vj = vj[0]
vk = vk[0]
logger.timer(dfobj, 'vj and vk', *t0)
return vj, vk
def get_jk(dfobj, mol, dms, hermi=1, vhfopt=None, with_j=True, with_k=True):
t0 = t1 = (time.clock(), time.time())
log = logger.Logger(dfobj.stdout, dfobj.verbose)
if len(dms) == 0:
return [], []
elif isinstance(dms, numpy.ndarray) and dms.ndim == 2:
nset = 1
dms = [dms]
else:
nset = len(dms)
nao = dms[0].shape[0]
fmmm = _ri._fpointer('RIhalfmmm_nr_s2_bra')
fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv
ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2')
vj = numpy.zeros((nset,nao,nao))
vk = numpy.zeros((nset,nao,nao))
null = pyscf.lib.c_null_ptr()
#:vj = reduce(numpy.dot, (cderi.reshape(-1,nao*nao), dm.reshape(-1),
#: cderi.reshape(-1,nao*nao))).reshape(nao,nao)
if hermi == 1: # and numpy.einsum('ij,ij->', dm, ovlp) > 0.1
# I cannot assume dm is positive definite because it might be the density
# matrix difference when the mf.direct_scf flag is set.
dmtril = []
cpos = []
cneg = []
for k, dm in enumerate(dms):
if with_j:
dmtril.append(pyscf.lib.pack_tril(dm+dm.T))
i = numpy.arange(nao)
dmtril[k][i*(i+1)//2+i] *= .5
if with_k:
e, c = scipy.linalg.eigh(dm)
pos = e > OCCDROP
neg = e < -OCCDROP
#:vk = numpy.einsum('pij,jk->kpi', cderi, c[:,abs(e)>OCCDROP])
#:vk = numpy.einsum('kpi,kpj->ij', vk, vk)
tmp = numpy.einsum('ij,j->ij', c[:,pos], numpy.sqrt(e[pos]))
cpos.append(numpy.asarray(tmp, order='F'))
tmp = numpy.einsum('ij,j->ij', c[:,neg], numpy.sqrt(-e[neg]))
cneg.append(numpy.asarray(tmp, order='F'))
buf = numpy.empty((dfobj.blockdim*nao,nao))
for eri1 in dfobj.loop():
naux, nao_pair = eri1.shape
assert(nao_pair == nao*(nao+1)//2)
for k in range(nset):
if with_j:
buf1 = reduce(numpy.dot, (eri1, dmtril[k], eri1))
vj[k] += pyscf.lib.unpack_tril(buf1, hermi)
if with_k and cpos[k].shape[1] > 0:
buf1 = buf[:naux*cpos[k].shape[1]]
fdrv(ftrans, fmmm,
buf1.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
cpos[k].ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(naux), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(cpos[k].shape[1]),
ctypes.c_int(0), ctypes.c_int(0), null, ctypes.c_int(0))
vk[k] += pyscf.lib.dot(buf1.T, buf1)
if with_k and cneg[k].shape[1] > 0:
buf1 = buf[:naux*cneg[k].shape[1]]
fdrv(ftrans, fmmm,
buf1.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
cneg[k].ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(naux), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(cneg[k].shape[1]),
ctypes.c_int(0), ctypes.c_int(0), null, ctypes.c_int(0))
vk[k] -= pyscf.lib.dot(buf1.T, buf1)
t1 = log.timer_debug1('jk', *t1)
else:
#:vk = numpy.einsum('pij,jk->pki', cderi, dm)
#:vk = numpy.einsum('pki,pkj->ij', cderi, vk)
fcopy = _ri._fpointer('RImmm_nr_s2_copy')
rargs = (ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(0), null, ctypes.c_int(0))
dms = [numpy.asarray(dm, order='F') for dm in dms]
buf = numpy.empty((2,dfobj.blockdim,nao,nao))
for eri1 in dfobj.loop():
naux, nao_pair = eri1.shape
for k in range(nset):
buf1 = buf[0,:naux]
fdrv(ftrans, fmmm,
buf1.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
dms[k].ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(naux), *rargs)
rho = numpy.einsum('kii->k', buf1)
vj[k] += pyscf.lib.unpack_tril(numpy.dot(rho, eri1), 1)
if with_k:
buf2 = buf[1,:naux]
fdrv(ftrans, fcopy,
buf2.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
dms[k].ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(naux), *rargs)
vk[k] += pyscf.lib.dot(buf1.reshape(-1,nao).T,
buf2.reshape(-1,nao))
t1 = log.timer_debug1('jk', *t1)
if len(dms) == 1:
vj = vj[0]
vk = vk[0]
logger.timer(dfobj, 'vj and vk', *t0)
return vj, vk
def __init__(self, casscf, mo, with_df):
import gc
gc.collect()
log = logger.Logger(casscf.stdout, casscf.verbose)
mol = casscf.mol
nao, nmo = mo.shape
ncore = casscf.ncore
ncas = casscf.ncas
nocc = ncore + ncas
naoaux = with_df.get_naoaux()
mem_incore, mem_outcore, mem_basic = _mem_usage(ncore, ncas, nmo)
mem_now = pyscf.lib.current_memory()[0]
max_memory = max(3000, casscf.max_memory*.9-mem_now)
if max_memory < mem_basic:
log.warn('Calculation needs %d MB memory, over CASSCF.max_memory (%d MB) limit',
(mem_basic+mem_now)/.9, casscf.max_memory)
t1 = t0 = (time.clock(), time.time())
self._tmpfile = tempfile.NamedTemporaryFile()
self.feri = h5py.File(self._tmpfile.name, 'w')
self.ppaa = self.feri.create_dataset('ppaa', (nmo,nmo,ncas,ncas), 'f8')
self.papa = self.feri.create_dataset('papa', (nmo,ncas,nmo,ncas), 'f8')
self.j_pc = numpy.zeros((nmo,ncore))
k_cp = numpy.zeros((ncore,nmo))
mo = numpy.asarray(mo, order='F')
_tmpfile1 = tempfile.NamedTemporaryFile()
fxpp = h5py.File(_tmpfile1.name)
bufpa = numpy.empty((naoaux,nmo,ncas))
bufs1 = numpy.empty((with_df.blockdim,nmo,nmo))
fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_iltj')
fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv
ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2')
fxpp_keys = []
b0 = 0
for k, eri1 in enumerate(with_df.loop()):
naux = eri1.shape[0]
bufpp = bufs1[:naux]
fdrv(ftrans, fmmm,
bufpp.ctypes.data_as(ctypes.c_void_p),
eri1.ctypes.data_as(ctypes.c_void_p),
mo.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(naux), ctypes.c_int(nao),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_int(0), ctypes.c_int(nmo),
ctypes.c_void_p(0), ctypes.c_int(0))
fxpp_keys.append([str(k), b0, b0+naux])
fxpp[str(k)] = bufpp.transpose(1,2,0)
bufpa[b0:b0+naux] = bufpp[:,:,ncore:nocc]
bufd = numpy.einsum('kii->ki', bufpp)
self.j_pc += numpy.einsum('ki,kj->ij', bufd, bufd[:,:ncore])
k_cp += numpy.einsum('kij,kij->ij', bufpp[:,:ncore], bufpp[:,:ncore])
b0 += naux
t1 = log.timer_debug1('j_pc and k_pc', *t1)
self.k_pc = k_cp.T.copy()
bufs1 = bufpp = None
t1 = log.timer('density fitting ao2mo pass1', *t0)
mem_now = pyscf.lib.current_memory()[0]
nblk = int(max(8, min(nmo, ((max_memory-mem_now)*1e6/8-bufpa.size)/(ncas**2*nmo))))
bufs1 = numpy.empty((nblk,ncas,nmo,ncas))
dgemm = pyscf.lib.numpy_helper._dgemm
for p0, p1 in prange(0, nmo, nblk):
#tmp = numpy.dot(bufpa[:,p0:p1].reshape(naoaux,-1).T,
# bufpa.reshape(naoaux,-1))
tmp = bufs1[:p1-p0]
dgemm('T', 'N', (p1-p0)*ncas, nmo*ncas, naoaux,
bufpa.reshape(naoaux,-1), bufpa.reshape(naoaux,-1),
tmp.reshape(-1,nmo*ncas), 1, 0, p0*ncas, 0, 0)
self.papa[p0:p1] = tmp.reshape(p1-p0,ncas,nmo,ncas)
bufaa = bufpa[:,ncore:nocc,:].copy().reshape(-1,ncas**2)
bufs1 = bufpa = None
t1 = log.timer('density fitting papa pass2', *t1)
mem_now = pyscf.lib.current_memory()[0]
nblk = int(max(8, min(nmo, (max_memory-mem_now)*1e6/8/(nmo*naoaux+ncas**2*nmo))))
bufs1 = numpy.empty((nblk,nmo,naoaux))
bufs2 = numpy.empty((nblk,nmo,ncas,ncas))
for p0, p1 in prange(0, nmo, nblk):
nrow = p1 - p0
buf = bufs1[:nrow]
tmp = bufs2[:nrow].reshape(-1,ncas**2)
for key, col0, col1 in fxpp_keys:
buf[:nrow,:,col0:col1] = fxpp[key][p0:p1]
pyscf.lib.dot(buf.reshape(-1,naoaux), bufaa, 1, tmp)
self.ppaa[p0:p1] = tmp.reshape(p1-p0,nmo,ncas,ncas)
bufs1 = bufs2 = buf = None
t1 = log.timer('density fitting ppaa pass2', *t1)
fxpp.close()
self.feri.flush()
dm_core = numpy.dot(mo[:,:ncore], mo[:,:ncore].T)
vj, vk = casscf.get_jk(mol, dm_core)
self.vhf_c = reduce(numpy.dot, (mo.T, vj*2-vk, mo))
t0 = log.timer('density fitting ao2mo', *t0)
