def initialize(self, wfs):
if wfs.bd.comm.size > 1:
raise ValueError('CG eigensolver does not support band '
'parallelization. This calculation parallelizes '
'over %d band groups.' % wfs.bd.comm.size)
Eigensolver.initialize(self, wfs)
self.overlap = wfs.overlap
def initialize(self, wfs):
if wfs.bd.comm.size > 1:
raise ValueError('CG eigensolver does not support band '
'parallelization. This calculation parallelizes '
'over %d band groups.' % wfs.bd.comm.size)
Eigensolver.initialize(self, wfs)
self.overlap = wfs.overlap
def initialize(self, wfs):
if self.blocksize is None:
if wfs.mode == 'pw':
S = wfs.pd.comm.size
# Use a multiple of S for maximum efficiency
self.blocksize = int(np.ceil(10 / S)) * S
else:
self.blocksize = 10
Eigensolver.initialize(self, wfs)
def initialize(self, wfs):
Eigensolver.initialize(self, wfs)
if wfs.gd.comm.rank == 0 and wfs.bd.comm.rank == 0:
# Allocate arrays
B = self.nbands
self.H_NN = np.empty((2 * B, 2 * B), self.dtype)
self.S_NN = np.empty((2 * B, 2 * B), self.dtype)
self.eps_N = np.empty(2 * B)
def initialize(self, wfs):
Eigensolver.initialize(self, wfs)
self.overlap = wfs.overlap
# Allocate arrays
self.H_2n2n = np.empty((2 * self.nbands, 2 * self.nbands), self.dtype)
self.S_2n2n = np.empty((2 * self.nbands, 2 * self.nbands), self.dtype)
self.eps_2n = np.empty(2 * self.nbands)
def initialize(self, wfs):
Eigensolver.initialize(self, wfs)
self.overlap = wfs.overlap
# Allocate arrays
self.H_nn = np.zeros((self.nbands, self.nbands), self.dtype)
self.S_nn = np.zeros((self.nbands, self.nbands), self.dtype)
self.H_2n2n = np.empty((2 * self.nbands, 2 * self.nbands),
self.dtype)
self.S_2n2n = np.empty((2 * self.nbands, 2 * self.nbands),
self.dtype)
self.eps_2n = np.empty(2 * self.nbands)
def initialize(self, wfs):
if wfs.bd.comm.size > 1:
raise ValueError('Davidson eigensolver does not support band '
'parallelization. This calculation parallelizes '
'over %d band groups.' % wfs.bd.comm.size)
Eigensolver.initialize(self, wfs)
self.overlap = wfs.overlap
# Allocate arrays
self.H_nn = np.zeros((self.nbands, self.nbands), self.dtype)
self.S_nn = np.zeros((self.nbands, self.nbands), self.dtype)
self.H_2n2n = np.empty((2 * self.nbands, 2 * self.nbands), self.dtype)
self.S_2n2n = np.empty((2 * self.nbands, 2 * self.nbands), self.dtype)
self.eps_2n = np.empty(2 * self.nbands)
def initialize(self, wfs):
if wfs.bd.comm.size > 1:
raise ValueError(
"Davidson eigensolver does not support band "
"parallelization. This calculation parallelizes "
"over %d band groups." % wfs.bd.comm.size
)
Eigensolver.initialize(self, wfs)
self.overlap = wfs.overlap
# Allocate arrays
self.H_nn = np.zeros((self.nbands, self.nbands), self.dtype)
self.S_nn = np.zeros((self.nbands, self.nbands), self.dtype)
self.H_2n2n = np.empty((2 * self.nbands, 2 * self.nbands), self.dtype)
self.S_2n2n = np.empty((2 * self.nbands, 2 * self.nbands), self.dtype)
self.eps_2n = np.empty(2 * self.nbands)
def initialize(self, wfs):
Eigensolver.initialize(self, wfs)
self.overlap = wfs.overlap
# Allocate arrays
self.phi_G = self.gd.empty(dtype=self.dtype)
self.phi_old_G = self.gd.empty(dtype=self.dtype)