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 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 dump_flags(self):
mpi_info = mpi.platform_info()
if rank == 0:
rks.RKS.dump_flags(self)
lib.logger.debug(self, 'MPI info (rank, host, pid) %s', mpi_info)
return self
def dump_flags(self, verbose=None):
mpi_info = mpi.platform_info()
if rank == 0:
uks.UKS.dump_flags(self, verbose)
lib.logger.debug(self, 'MPI info (rank, host, pid) %s', mpi_info)
return self