def __init__(self, mf, frozen=0, mo_coeff=None, mo_occ=None):
assert isinstance(mf, scf.khf.KSCF)
if mo_coeff is None:
mo_coeff = mf.mo_coeff
if mo_occ is None:
mo_occ = mf.mo_occ
self._scf = mf
self.kpts = mf.kpts
self.verbose = mf.verbose
self.max_memory = mf.max_memory
self.max_space = getattr(__config__, 'kcis_rhf_max_space', 20)
self.max_cycle = getattr(__config__, 'kcis_rhf_max_cycle', 50)
self.conv_tol = getattr(__config__, 'kcis_rhf_conv_tol', 1e-7)
##################################################
# don't modify the following attributes, unless you know what you are doing
self.keep_exxdiv = False
self.direct = False
self.build_full_H = False
self.davidson = True
self.khelper = kpts_helper.KptsHelper(mf.cell, mf.kpts)
self.mo_coeff = mo_coeff
self.mo_occ = mo_occ
self.frozen = frozen
self._nocc = None
self._nmo = None
self.voov = None
self.ovov = None
def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None):
if mo_coeff is None: mo_coeff = mf.mo_coeff
if mo_occ is None: mo_occ = mf.mo_occ
self.mol = mf.mol
self._scf = mf
self.verbose = self.mol.verbose
self.stdout = self.mol.stdout
self.max_memory = mf.max_memory
self.frozen = frozen
##################################################
# don't modify the following attributes, they are not input options
self.kpts = mf.kpts
self.mo_energy = mf.mo_energy
self.nkpts = len(self.kpts)
self.khelper = kpts_helper.KptsHelper(mf.cell, mf.kpts)
self.mo_coeff = mo_coeff
self.mo_occ = mo_occ
self._nocc = None
self._nmo = None
self.e_corr = None
self.e_hf = None
self.t2 = None
self._keys = set(self.__dict__.keys())
def __init__(self, mf, frozen=0, mo_coeff=None, mo_occ=None):
assert (isinstance(mf, scf.khf.KSCF))
if not isinstance(mf, scf.kghf.KGHF):
mf = scf.addons.convert_to_ghf(mf)
self.kpts = mf.kpts
self.khelper = kpts_helper.KptsHelper(mf.cell, mf.kpts)
gccsd.GCCSD.__init__(self, mf, frozen, mo_coeff, mo_occ)
def __init__(self, mf, frozen=0, mo_coeff=None, mo_occ=None, SYMVERBOSE=0):
rccsd.RCCSD.__init__(self, mf, frozen, mo_coeff, mo_occ, SYMVERBOSE)
self.kpts = mf.kpts
self.khelper = kpts_helper.KptsHelper(mf.cell, mf.kpts)
self.max_space = 20
self._keys = self._keys.union(['max_space'])
self.symlib = SYMLIB('ctf')
self.make_symlib()
def __init__(self, mf, frozen=0, mo_coeff=None, mo_occ=None):
rccsd_numpy.RCCSD.__init__(self, mf, frozen, mo_coeff, mo_occ)
self.kpts = mf.kpts
self.khelper = kpts_helper.KptsHelper(mf.cell, mf.kpts)
self.max_space = 20
self._keys = self._keys.union(['max_space'])
self.lib = lib
self.symlib = SYMLIB('numpy')
self.make_symlib()
def __init__(self, mf, frozen=0, mo_coeff=None, mo_occ=None):
assert (isinstance(mf, scf.khf.KSCF))
pyscf.cc.ccsd.CCSD.__init__(self, mf, frozen, mo_coeff, mo_occ)
self.kpts = mf.kpts
self.khelper = kpts_helper.KptsHelper(mf.cell, mf.kpts)
self.made_ee_imds = False
self.made_ip_imds = False
self.made_ea_imds = False
self.ip_partition = None
self.ea_partition = None
self.direct = True # If possible, use GDF to compute Wvvvv on-the-fly
keys = set(['kpts', 'khelper', 'made_ee_imds',
'made_ip_imds', 'made_ea_imds', 'ip_partition',
'ea_partition', 'max_space', 'direct'])
self._keys = self._keys.union(keys)
self.__imds__ = None
def __init__(self, kmf, frozen=0, mo_coeff=None, mo_occ=None):
if frozen != 0:
raise NotImplementedError
self._scf = kmf
self.kpts = kmf.kpts
self.nkpts = len(kmf.kpts)
self.kconserv = tools.get_kconserv(kmf.cell, kmf.kpts)
self.diis = None
self.khelper = kpts_helper.KptsHelper(kmf.cell, kmf.kpts)
self.verbose = kmf.verbose
if mo_coeff is None: mo_coeff = kmf.mo_coeff
if mo_occ is None: mo_occ = kmf.mo_occ
self.mo_coeff = mo_coeff
self.mo_occ = mo_occ
self.mo_energy = kmf.mo_energy
self.max_cycle = kmf.max_cycle
self.conv_tol = kmf.conv_tol
