def kernel(mycc,
eris=None,
t1=None,
t2=None,
max_cycle=50,
tol=1e-8,
tolnormt=1e-6,
verbose=None):
log = logger.new_logger(mycc, verbose)
cput0 = (logger.process_clock(), logger.perf_counter())
_sync_(mycc)
eris = getattr(mycc, '_eris', None)
if eris is None:
mycc.ao2mo(mycc.mo_coeff)
eris = mycc._eris
cput1 = (logger.process_clock(), logger.perf_counter())
# Use the existed amplitudes as initial guess
if t1 is None: t1 = mycc.t1
if t2 is None: t2 = mycc.t2
if t1 is None and t2 is None:
t1, t2 = mycc.get_init_guess(eris)
elif t2 is None:
t2 = mycc.get_init_guess(eris)[1]
eold = 0
eccsd = mycc.energy(t1, t2, eris)
log.info('Init E(CCSD) = %.15g', eccsd)
if isinstance(mycc.diis, diis.DistributedDIIS):
adiis = mycc.diis
elif mycc.diis:
adiis = diis.DistributedDIIS(mycc, mycc.diis_file)
adiis.space = mycc.diis_space
else:
adiis = None
conv = False
for istep in range(max_cycle):
t1new, t2new = mycc.update_amps(t1, t2, eris)
normt = _diff_norm(mycc, t1new, t2new, t1, t2)
t1, t2 = t1new, t2new
t1new = t2new = None
t1, t2 = mycc.run_diis(t1, t2, istep, normt, eccsd - eold, adiis)
eold, eccsd = eccsd, mycc.energy(t1, t2, eris)
log.info('cycle = %d E(CCSD) = %.15g dE = %.9g norm(t1,t2) = %.6g',
istep + 1, eccsd, eccsd - eold, normt)
cput1 = log.timer('CCSD iter', *cput1)
if abs(eccsd - eold) < tol and normt < tolnormt:
conv = True
break
mycc.e_corr = eccsd
mycc.t1 = t1
mycc.t2 = t2
log.timer('CCSD', *cput0)
return conv, eccsd, t1, t2
def restore_from_diis_(mycc, diis_file, inplace=True):
_sync_(mycc)
if all(comm.allgather(os.path.isfile(diis_file + '__rank' + str(rank)))):
adiis = diis.DistributedDIIS(mycc, mycc.diis_file)
adiis.restore(diis_file, inplace=inplace)
ccvec = adiis.extrapolate()
mycc.t1, mycc.t2 = mycc.vector_to_amplitudes(ccvec)
if inplace:
mycc.diis = adiis
else: # Single DIIS file from serial running
if rank == 0:
from pyscf.cc import ccsd
nmo = mycc.nmo
nocc = mycc.nocc
adiis = lib.diis.restore(diis_file)
ccvec = adiis.extrapolate()
t1, t2 = ccsd.vector_to_amplitudes(ccvec, nmo, nocc)
else:
t1 = t2 = None
mycc.distribute_amplitudes_(t1, t2)
return mycc
def kernel(mycc,
eris=None,
t1=None,
t2=None,
l1=None,
l2=None,
max_cycle=50,
tol=1e-6,
verbose=None,
fintermediates=None,
fupdate=None,
approx_l=False):
"""
CCSD lambda kernel.
"""
log = logger.new_logger(mycc, verbose)
cput0 = (logger.process_clock(), logger.perf_counter())
_sync_(mycc)
eris = getattr(mycc, '_eris', None)
if eris is None:
mycc.ao2mo(mycc.mo_coeff)
eris = mycc._eris
if t1 is None:
t1 = mycc.t1
if t2 is None:
t2 = mycc.t2
if l1 is None:
if mycc.l1 is None:
l1 = t1
else:
l1 = mycc.l1
if l2 is None:
if mycc.l2 is None:
l2 = t2
else:
l2 = mycc.l2
t1 = np.zeros_like(t1)
l1 = np.zeros_like(l1)
if approx_l:
mycc.l1 = l1
mycc.l2 = l2
conv = True
return conv, l1, l2
if fintermediates is None:
fintermediates = make_intermediates
if fupdate is None:
fupdate = update_lambda
imds = fintermediates(mycc, t1, t2, eris)
if isinstance(mycc.diis, diis.DistributedDIIS):
adiis = mycc.diis
elif mycc.diis:
adiis = diis.DistributedDIIS(mycc, mycc.diis_file)
adiis.space = mycc.diis_space
else:
adiis = None
cput1 = log.timer('CCSD lambda initialization', *cput0)
conv = False
for istep in range(max_cycle):
l1new, l2new = fupdate(mycc, t1, t2, l1, l2, eris, imds)
normt = _diff_norm(mycc, l1new, l2new, l1, l2)
l1, l2 = l1new, l2new
l1new = l2new = None
l1, l2 = mycc.run_diis(l1, l2, istep, normt, 0, adiis)
log.info('cycle = %d norm(lambda1,lambda2) = %.6g', istep + 1, normt)
cput1 = log.timer('CCSD iter', *cput1)
if normt < tol:
conv = True
break
mycc.l1 = l1
mycc.l2 = l2
log.timer('CCSD lambda', *cput0)
return conv, l1, l2