def eeccsd(self, nroots=1):
cput0 = (time.clock(), time.time())
log = logger.Logger(self.stdout, self.verbose)
size = self.nee()
nroots = min(nroots,size)
self._eeconv, self.eee, evecs = eigs(self.eeccsd_matvec, size, nroots, verbose=log)
if self._eeconv:
logger.info(self, 'EE-CCSD converged')
else:
logger.info(self, 'EE-CCSD not converge')
for n in range(nroots):
logger.info(self, 'root %d E(EE-CCSD) = %.16g', n, self.eee.real[n])
log.timer('EE-CCSD', *cput0)
return self.eee.real[:nroots], evecs
def ipccsd(self, nroots=1):
cput0 = (time.clock(), time.time())
log = logger.Logger(self.stdout, self.verbose)
size = self.nip()
nroots = min(nroots,size)
self._ipconv, self.eip, evecs = eigs(self.ipccsd_matvec, size, nroots,
Adiag=self.ipccsd_diag(), verbose=log)
if self._ipconv:
logger.info(self, 'IP-CCSD converged')
else:
logger.info(self, 'IP-CCSD not converge')
for n in range(nroots):
logger.info(self, 'root %d E(IP-CCSD) = %.16g', n, self.eip.real[n])
log.timer('IP-CCSD', *cput0)
return self.eip.real[:nroots], evecs
def eaccsd(self, nroots=2 * 4, kptlist=None):
time0 = time.clock(), time.time()
log = logger.Logger(self.stdout, self.verbose)
nocc = self.nocc()
nvir = self.nmo() - nocc
nkpts = self.nkpts
size = nvir + nkpts * nkpts * nocc * nvir * nvir
if kptlist is None:
kptlist = range(nkpts)
evals = np.zeros((len(kptlist), nroots), np.complex)
evecs = np.zeros((len(kptlist), size, nroots), np.complex)
for k, kshift in enumerate(kptlist):
self.kshift = kshift
evals[k], evecs[k] = eigs(self.eaccsd_matvec, size, nroots, self.eaccsd_diag())
time0 = log.timer_debug1("converge ea-ccsd", *time0)
return evals.real, evecs
def kernel(eom,
nroots=1,
koopmans=True,
guess=None,
left=False,
eris=None,
imds=None,
partition=None,
kptlist=None,
dtype=None,
**kwargs):
cput0 = (time.clock(), time.time())
log = Logger(eom.stdout, eom.verbose)
eom.dump_flags()
if imds is None:
imds = eom.make_imds(eris)
size = eom.vector_size()
nroots = min(nroots, size)
from pyscf.pbc.lib.linalg_helper import eigs
matvec, diag = eom.gen_matvec(imds, left=left, **kwargs)
user_guess = False
if guess:
user_guess = True
assert len(guess) == nroots
for g in guess:
assert g.size == size
else:
user_guess = False
guess = eom.get_init_guess(nroots, koopmans, diag)
conv, evals, evecs = eigs(matvec,
size,
nroots,
x0=guess,
Adiag=diag,
verbose=eom.verbose)
evals = evals.real
for n, en, vn in zip(range(nroots), evals, evecs.T):
r1, r2 = eom.vector_to_amplitudes(vn)
qp_weight = r1.norm()**2
log.info('EOM-CCSD root %d E = %.16g qpwt = %0.6g', n, en, qp_weight)
log.timer('EOM-CCSD', *cput0)
return conv, evals, evecs
def eeccsd(self, nroots=1):
cput0 = (time.clock(), time.time())
log = logger.Logger(self.stdout, self.verbose)
size = self.nee()
nroots = min(nroots, size)
self._eeconv, self.eee, evecs = eigs(self.eeccsd_matvec,
size,
nroots,
verbose=log)
if self._eeconv:
logger.info(self, 'EE-CCSD converged')
else:
logger.info(self, 'EE-CCSD not converge')
for n in range(nroots):
logger.info(self, 'root %d E(EE-CCSD) = %.16g', n,
self.eee.real[n])
log.timer('EE-CCSD', *cput0)
return self.eee.real[:nroots], evecs
def ipccsd(self, nroots=1):
cput0 = (time.clock(), time.time())
log = logger.Logger(self.stdout, self.verbose)
size = self.nip()
nroots = min(nroots, size)
self._ipconv, self.eip, evecs = eigs(self.ipccsd_matvec,
size,
nroots,
Adiag=self.ipccsd_diag(),
verbose=log)
if self._ipconv:
logger.info(self, 'IP-CCSD converged')
else:
logger.info(self, 'IP-CCSD not converge')
for n in range(nroots):
logger.info(self, 'root %d E(IP-CCSD) = %.16g', n,
self.eip.real[n])
log.timer('IP-CCSD', *cput0)
return self.eip.real[:nroots], evecs
def kernel(eom,
nroots=1,
koopmans=True,
guess=None,
left=False,
eris=None,
imds=None,
partition=None,
kptlist=None,
dtype=None,
**kwargs):
cput0 = (time.clock(), time.time())
eom.dump_flags()
log = Logger(eom.stdout, eom.verbose)
if imds is None:
imds = eom.make_imds(eris)
size = eom.vector_size()
nroots = min(nroots, size)
nkpts = eom.nkpts
if kptlist is None:
kptlist = range(nkpts)
if dtype is None:
dtype = imds.t1.dtype
evals = np.zeros((len(kptlist), nroots), np.float)
evecs = []
convs = np.zeros((len(kptlist), nroots), dtype)
from pyscf.pbc.lib.linalg_helper import eigs
for k, kshift in enumerate(kptlist):
matvec, diag = eom.gen_matvec(kshift, imds, left=left, **kwargs)
eom.update_symlib(kshift)
user_guess = False
if guess:
user_guess = True
assert len(guess) == nroots
for g in guess:
assert g.size == size
else:
user_guess = False
guess = eom.get_init_guess(kshift, nroots, koopmans, diag)
conv_k, evals_k, evecs_k = eigs(matvec,
size,
nroots,
x0=guess,
Adiag=diag,
verbose=eom.verbose)
evals_k = evals_k.real
evals[k] = evals_k.real
evecs.append(evecs_k)
convs[k] = conv_k
for n, en, vn in zip(range(nroots), evals_k, evecs_k.T):
r1, r2 = eom.vector_to_amplitudes(vn, kshift)
qp_weight = r1.norm()**2
log.info('EOM-CCSD root %d E = %.16g qpwt = %0.6g', n, en,
qp_weight)
log.timer('EOM-CCSD', *cput0)
evecs = np.vstack(tuple(evecs))
return convs, evals, evecs
def eaccsd(self, nroots=2*4):
nocc = self.nocc()
nvir = self.nmo() - nocc
size = nvir + nvir*(nvir-1)/2*nocc
evals, evecs = eigs(self.eaccsd_matvec, size, nroots)
return evals.real[:nroots], evecs
def ipccsd(self, nroots=2*4):
nocc = self.nocc()
nvir = self.nmo() - nocc
size = nocc + nocc*(nocc-1)/2*nvir
evals, evecs = eigs(self.ipccsd_matvec, size, nroots)
return evals.real[:nroots], evecs