def kernel(mycc,
eris=None,
t1=None,
t2=None,
l1=None,
l2=None,
max_cycle=50,
tol=1e-8,
verbose=logger.INFO):
return ccsd_lambda.kernel(mycc, eris, t1, t2, l1, l2, max_cycle, tol,
verbose, make_intermediates, update_lambda)
def solve_lambda(self, t1=None, t2=None, l1=None, l2=None,
eris=None):
from pyscf.cc import ccsd_lambda
if t1 is None: t1 = self.t1
if t2 is None: t2 = self.t2
if eris is None: eris = self.ao2mo(self.mo_coeff)
self.converged_lambda, self.l1, self.l2 = \
ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
max_cycle=self.max_cycle,
tol=self.conv_tol_normt,
verbose=self.verbose)
return self.l1, self.l2
def solve_lambda(self, t1=None, t2=None, l1=None, l2=None,
eris=None):
from pyscf.cc import ccsd_lambda
if t1 is None: t1 = self.t1
if t2 is None: t2 = self.t2
if eris is None: eris = self.ao2mo(self.mo_coeff)
self.converged_lambda, self.l1, self.l2 = \
ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
max_cycle=self.max_cycle,
tol=self.conv_tol_normt,
verbose=self.verbose)
return self.l1, self.l2
def solve_lambda(self, t2=None, l2=None, eris=None):
if t2 is None: t2 = self.t2
if eris is None: eris = self.ao2mo(self.mo_coeff)
nocc = self.nocc
nvir = self.nmo - nocc
l1 = t1 = numpy.zeros((nocc, nvir))
def update_lambda(mycc, t1, t2, l1, l2, eris=None, imds=None):
l1, l2 = ccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris,
imds)
return numpy.zeros_like(l1), l2
self.converged_lambda, self.l1, self.l2 = \
ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
max_cycle=self.max_cycle,
tol=self.conv_tol_normt,
verbose=self.verbose, fupdate=update_lambda)
return self.l2
def solve_lambda(self, t1=None, t2=None, l1=None, l2=None, mo_coeff=None, eris=None):
from pyscf.cc import ccsd_lambda
if t1 is None:
t1 = self.t1
if t2 is None:
t2 = self.t2
if eris is None:
eris = self.ao2mo(mo_coeff)
conv, self.l1, self.l2 = ccsd_lambda.kernel(
self,
eris,
t1,
t2,
l1,
l2,
max_cycle=self.max_cycle,
tol=self.conv_tol_normt,
max_memory=self.max_memory,
verbose=self.verbose,
)
return conv, self.l1, self.l2
def kernel(mycc, eris=None, t1=None, t2=None, l1=None, l2=None,
max_cycle=50, tol=1e-8, verbose=logger.INFO):
return ccsd_lambda.kernel(mycc, eris, t1, t2, l1, l2, max_cycle, tol,
verbose, make_intermediates, update_lambda)
