def kernel(cc,
eris,
t1=None,
t2=None,
max_cycle=50,
tol=1e-8,
tolnormt=1e-6,
max_memory=2000,
verbose=logger.INFO):
"""Exactly the same as pyscf.cc.ccsd.kernel, which calls a
*local* energy() function."""
if isinstance(verbose, logger.Logger):
log = verbose
else:
log = Logger(cc.stdout, verbose)
if t1 is None and t2 is None:
t1, t2 = cc.init_amps(eris)[1:]
elif t1 is None:
nocc = cc.nocc
nvir = cc.nmo - nocc
t1 = numpy.zeros((nocc, nvir), eris.dtype)
elif t2 is None:
t2 = cc.init_amps(eris)[2]
cput1 = cput0 = (time.clock(), time.time())
nkpts, nocc, nvir = t1.shape
eold = 0.0
eccsd = 0.0
if cc.diis:
adiis = lib.diis.DIIS(cc, cc.diis_file)
adiis.space = cc.diis_space
else:
adiis = lambda t1, t2, *args: (t1, t2)
conv = False
for istep in range(max_cycle):
t1new, t2new = cc.update_amps(t1, t2, eris)
#normt = numpy.linalg.norm(t1new-t1) + numpy.linalg.norm(t2new-t2)
dt = t1new - t1
normt = einsum('xia,xia->', dt.conj(), dt)
dt = t2new - t2
normt += einsum('xyzijab,xyzijab->', dt.conj(), dt)
normt = numpy.real(normt.sum())**.5
t1, t2 = t1new, t2new
t1new = t2new = dt = None
if cc.diis:
t1, t2 = cc.diis(t1, t2, istep, normt, eccsd - eold, adiis)
eold, eccsd = eccsd, energy(cc, t1, t2, eris)
log.info('istep = %d E(CCSD) = %.15g dE = %.9g norm(t1,t2) = %.6g',
istep, eccsd, eccsd - eold, normt)
cput1 = log.timer('CCSD iter', *cput1)
if abs(eccsd - eold) < tol and normt < tolnormt:
conv = True
break
log.timer('CCSD', *cput0)
return conv, eccsd, t1, t2
def kernel(cc, eris, t1=None, t2=None, max_cycle=50, tol=1e-8, tolnormt=1e-6,
max_memory=2000, verbose=logger.INFO):
"""Exactly the same as pyscf.cc.ccsd.kernel, which calls a
*local* energy() function."""
if isinstance(verbose, logger.Logger):
log = verbose
else:
log = logger.Logger(cc.stdout, verbose)
if t1 is None and t2 is None:
t1, t2 = cc.init_amps(eris)[1:]
elif t1 is None:
nocc = cc.nocc()
nvir = cc.nmo() - nocc
nkpts = cc.nkpts
t1 = numpy.zeros((nkpts,nocc,nvir), numpy.complex128)
elif t2 is None:
t2 = cc.init_amps(eris)[2]
cput1 = cput0 = (time.clock(), time.time())
nkpts, nocc, nvir = t1.shape
eold = 0
eccsd = 0
if cc.diis:
adiis = lib.diis.DIIS(cc, cc.diis_file)
adiis.space = cc.diis_space
else:
adiis = lambda t1,t2,*args: (t1,t2)
conv = False
for istep in range(max_cycle):
t1new, t2new = cc.update_amps(t1, t2, eris, max_memory)
normt = numpy.linalg.norm(t1new-t1) + numpy.linalg.norm(t2new-t2)
t1, t2 = t1new, t2new
t1new = t2new = None
if cc.diis:
t1, t2 = cc.diis(t1, t2, istep, normt, eccsd-eold, adiis)
eold, eccsd = eccsd, energy(cc, t1, t2, eris)
log.info('istep = %d E(CCSD) = %.15g dE = %.9g norm(t1,t2) = %.6g',
istep, eccsd, eccsd - eold, normt)
cput1 = log.timer('CCSD iter', *cput1)
if abs(eccsd-eold) < tol and normt < tolnormt:
conv = True
break
log.timer('CCSD', *cput0)
return conv, eccsd, t1, t2