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, 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.
'''
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, 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])
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])
