def build(self, j_only=False, with_j3c=True):
log = logger.Logger(self.stdout, self.verbose)
t1 = (time.clock(), time.time())
self.dump_flags()
self.auxcell = make_modrho_basis(self.cell, self.auxbasis, self.eta)
self._j_only = j_only
if j_only:
kptij_lst = numpy.hstack((self.kpts,self.kpts)).reshape(-1,2,3)
else:
kptij_lst = [(ki, self.kpts[j])
for i, ki in enumerate(self.kpts) for j in range(i+1)]
kptij_lst = numpy.asarray(kptij_lst)
if not isinstance(self._cderi, str):
if isinstance(self._cderi_file, str):
self._cderi = self._cderi_file
else:
self._cderi = self._cderi_file.name
if with_j3c:
if self.approx_sr_level == 0:
build_Lpq_pbc(self, self.auxcell, kptij_lst)
elif self.approx_sr_level == 1:
build_Lpq_pbc(self, self.auxcell, numpy.zeros((1,2,3)))
elif self.approx_sr_level == 2:
build_Lpq_nonpbc(self, self.auxcell)
elif self.approx_sr_level == 3:
build_Lpq_1c_approx(self, self.auxcell)
t1 = log.timer_debug1('Lpq', *t1)
_make_j3c(self, self.cell, self.auxcell, kptij_lst)
t1 = log.timer_debug1('j3c', *t1)
return self
def build(mydf, j_only=None, with_j3c=True, kpts_band=None):
# Unlike DF and AFT class, here MDF objects are synced once
if mpi.pool.size == 1:
return df.DF.build(mydf, j_only, with_j3c, kpts_band)
mydf = _sync_mydf(mydf)
cell = mydf.cell
log = logger.Logger(mydf.stdout, mydf.verbose)
info = rank, platform.node(), platform.os.getpid()
log.debug('MPI info (rank, host, pid) %s', comm.gather(info))
t1 = (time.clock(), time.time())
if mydf.kpts_band is not None:
mydf.kpts_band = numpy.reshape(mydf.kpts_band, (-1, 3))
if kpts_band is not None:
kpts_band = numpy.reshape(kpts_band, (-1, 3))
if mydf.kpts_band is None:
mydf.kpts_band = kpts_band
else:
mydf.kpts_band = unique(numpy.vstack(
(mydf.kpts_band, kpts_band)))[0]
mydf.dump_flags()
mydf.auxcell = make_modrho_basis(cell, mydf.auxbasis, mydf.eta)
if mydf.kpts_band is None:
kpts = mydf.kpts
kband_uniq = numpy.zeros((0, 3))
else:
kpts = mydf.kpts
kband_uniq = [k for k in mydf.kpts_band if len(member(k, kpts)) == 0]
if j_only is None:
j_only = mydf._j_only
if j_only:
kall = numpy.vstack([kpts, kband_uniq])
kptij_lst = numpy.hstack((kall, kall)).reshape(-1, 2, 3)
else:
kptij_lst = [(ki, kpts[j]) for i, ki in enumerate(kpts)
for j in range(i + 1)]
kptij_lst.extend([(ki, kj) for ki in kband_uniq for kj in kpts])
kptij_lst.extend([(ki, ki) for ki in kband_uniq])
kptij_lst = numpy.asarray(kptij_lst)
if with_j3c:
if isinstance(mydf._cderi_to_save, str):
cderi = mydf._cderi_to_save
else:
cderi = mydf._cderi_to_save.name
if isinstance(mydf._cderi, str):
log.warn(
'Value of _cderi is ignored. DF integrals will be '
'saved in file %s .', cderi)
mydf._cderi = cderi
mydf._make_j3c(cell, mydf.auxcell, kptij_lst, cderi)
t1 = log.timer_debug1('j3c', *t1)
return mydf
def build(mydf, j_only=None, with_j3c=True, kpts_band=None):
# Unlike DF and AFT class, here MDF objects are synced once
if mpi.pool.size == 1:
return df.DF.build(mydf, j_only, with_j3c, kpts_band)
mydf = _sync_mydf(mydf)
cell = mydf.cell
log = logger.Logger(mydf.stdout, mydf.verbose)
log.debug('MPI info (rank, host, pid) %s', mpi.platform_info())
t1 = (time.clock(), time.time())
if mydf.kpts_band is not None:
mydf.kpts_band = numpy.reshape(mydf.kpts_band, (-1,3))
if kpts_band is not None:
kpts_band = numpy.reshape(kpts_band, (-1,3))
if mydf.kpts_band is None:
mydf.kpts_band = kpts_band
else:
mydf.kpts_band = unique(numpy.vstack((mydf.kpts_band,kpts_band)))[0]
mydf.dump_flags()
mydf.auxcell = make_modrho_basis(cell, mydf.auxbasis, mydf.eta)
if mydf.kpts_band is None:
kpts = mydf.kpts
kband_uniq = numpy.zeros((0,3))
else:
kpts = mydf.kpts
kband_uniq = [k for k in mydf.kpts_band if len(member(k, kpts))==0]
if j_only is None:
j_only = mydf._j_only
if j_only:
kall = numpy.vstack([kpts,kband_uniq])
kptij_lst = numpy.hstack((kall,kall)).reshape(-1,2,3)
else:
kptij_lst = [(ki, kpts[j]) for i, ki in enumerate(kpts) for j in range(i+1)]
kptij_lst.extend([(ki, kj) for ki in kband_uniq for kj in kpts])
kptij_lst.extend([(ki, ki) for ki in kband_uniq])
kptij_lst = numpy.asarray(kptij_lst)
if with_j3c:
if isinstance(mydf._cderi_to_save, str):
cderi = mydf._cderi_to_save
else:
cderi = mydf._cderi_to_save.name
if isinstance(mydf._cderi, str):
log.warn('Value of _cderi is ignored. DF integrals will be '
'saved in file %s .', cderi)
mydf._cderi = cderi
mydf._make_j3c(cell, mydf.auxcell, kptij_lst, cderi)
t1 = log.timer_debug1('j3c', *t1)
return mydf
def test_modrho_basis(self):
cell = pgto.Cell(
atom = 'Li 0 0 0; Li 1.5 1.5 1.5',
a = numpy.eye(3) * 3,
)
cell.build()
cell1 = pgto.Cell(
atom = 'Li1 0 0 0; Li2 1.5 1.5 1.5',
a = numpy.eye(3) * 3,
)
cell1.build()
auxcell = df.make_modrho_basis(cell, auxbasis='ccpvdz', drop_eta=.1)
auxcell1 = df.make_modrho_basis(cell1, auxbasis='ccpvdz', drop_eta=.1)
for ib in range(len(auxcell._bas)):
nprim = auxcell.bas_nprim(ib)
nc = auxcell.bas_nctr(ib)
es = auxcell.bas_exp(ib)
es1 = auxcell1.bas_exp(ib)
ptr = auxcell._bas[ib, gto.mole.PTR_COEFF]
ptr1 = auxcell1._bas[ib, gto.mole.PTR_COEFF]
cs = auxcell._env[ptr:ptr+nprim*nc]
cs1 = auxcell1._env[ptr1:ptr1+nprim*nc]
self.assertAlmostEqual(abs(es - es1).max(), 0, 15)
self.assertAlmostEqual(abs(cs - cs1).max(), 0, 15)
