def __init__(self, lf, nvector, ndm, deriv_scale, overlap): ''' **Arguments:** lf The LinalgFactor used to create the two-index operators. nvector The maximum size of the history. ndm The number of density matrices (and fock matrices) in one state. deriv_scale The deriv_scale attribute of the Effective Hamiltonian overlap The overlap matrix. ''' # for the EDIIS part self.edots = np.empty((nvector, nvector)) self.edots.fill(np.nan) # for the CDIIS part self.cdots = np.empty((nvector, nvector)) self.cdots.fill(np.nan) DIISHistory.__init__(self, lf, nvector, ndm, deriv_scale, overlap, [self.edots, self.cdots])
def __init__(self, lf, nvector, overlap): ''' **Arguments:** lf The LinalgFactor used to create the one-body operators. nvector The maximum size of the history. overlap The overlap matrix of the system. ''' self.cdots = np.empty((nvector, nvector)) self.cdots.fill(np.nan) DIISHistory.__init__(self, lf, nvector, overlap, [self.cdots])
def __init__(self, lf, nvector, overlap): ''' **Arguments:** lf The LinalgFactor used to create the one-body operators. nvector The maximum size of the history. overlap The overlap matrix of the system. ''' # A matrix with dot products of all density and fock matrices # Note that the dots matrix is not symmetric! self.edots = np.empty((nvector, nvector)) self.edots.fill(np.nan) DIISHistory.__init__(self, lf, nvector, overlap, [self.edots])
def __init__(self, nvector, ndm, deriv_scale, overlap): '''Initialize a EDIISHistory object. Parameters ---------- nvector : int Size of the history ndm The number of density matrices (and fock matrices) in one state. deriv_scale The deriv_scale attribute of the Effective Hamiltonian overlap The overlap matrix. ''' # A matrix with dot products of all density and fock matrices # Note that the dots matrix is not symmetric! self.edots = np.empty((nvector, nvector)) self.edots.fill(np.nan) DIISHistory.__init__(self, nvector, ndm, deriv_scale, overlap, [self.edots])
def __init__(self, nvector, ndm, deriv_scale, overlap): ''' **Arguments:** nvector The maximum size of the history. ndm The number of density matrices (and fock matrices) in one state. deriv_scale The deriv_scale attribute of the Effective Hamiltonian overlap The overlap matrix. ''' self.cdots = np.empty((nvector, nvector)) self.cdots.fill(np.nan) DIISHistory.__init__(self, nvector, ndm, deriv_scale, overlap, [self.cdots])
def __init__(self, lf, nvector, ndm, deriv_scale, overlap): ''' **Arguments:** lf The LinalgFactor used to create the two-index operators. ndm The number of density matrices (and fock matrices) in one state. deriv_scale The deriv_scale attribute of the Effective Hamiltonian overlap The overlap matrix. ''' # A matrix with dot products of all density and fock matrices # Note that the dots matrix is not symmetric! self.edots = np.empty((nvector, nvector)) self.edots.fill(np.nan) DIISHistory.__init__(self, lf, nvector, ndm, deriv_scale, overlap, [self.edots])
def __init__(self, nvector, ndm, deriv_scale, overlap): '''Initialize a EDIIS2History object. Parameters ---------- nvector : int Size of the history ndm The number of density matrices (and fock matrices) in one state. deriv_scale The deriv_scale attribute of the Effective Hamiltonian overlap The overlap matrix. ''' # for the EDIIS part self.edots = np.empty((nvector, nvector)) self.edots.fill(np.nan) # for the CDIIS part self.cdots = np.empty((nvector, nvector)) self.cdots.fill(np.nan) DIISHistory.__init__(self, nvector, ndm, deriv_scale, overlap, [self.edots, self.cdots])