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