def init_libnao(self, wfsx=None):
""" Initialization of data on libnao site """
from pyscf.nao.m_libnao import libnao
from pyscf.nao.m_sv_chain_data import sv_chain_data
from ctypes import POINTER, c_double, c_int64, c_int32, byref
if wfsx is None:
data = sv_chain_data(self)
# (nkpoints, nspin, norbs, norbs, nreim)
#print(' data ', sum(data))
size_x = np.array([1, self.nspin, self.norbs, self.norbs, 1], dtype=np.int32)
libnao.init_sv_libnao_orbs.argtypes = (POINTER(c_double), POINTER(c_int64), POINTER(c_int32))
libnao.init_sv_libnao_orbs(data.ctypes.data_as(POINTER(c_double)), c_int64(len(data)), size_x.ctypes.data_as(POINTER(c_int32)))
self.init_sv_libnao = True
else:
size_x = np.zeros(len(self.wfsx.x.shape), dtype=np.int32)
for i, sh in enumerate(self.wfsx.x.shape): size_x[i] = sh
data = sv_chain_data(self)
libnao.init_sv_libnao_orbs.argtypes = (POINTER(c_double), POINTER(c_int64), POINTER(c_int32))
libnao.init_sv_libnao_orbs(data.ctypes.data_as(POINTER(c_double)), c_int64(len(data)), size_x.ctypes.data_as(POINTER(c_int32)))
self.init_sv_libnao = True
libnao.init_aos_libnao.argtypes = (POINTER(c_int64), POINTER(c_int64))
info = c_int64(-999)
libnao.init_aos_libnao(c_int64(self.norbs), byref(info))
if info.value!=0: raise RuntimeError("info!=0")
return self
def init_libnao_orbs(self):
""" Initialization of data on libnao site """
from pyscf.nao.m_libnao import libnao
from pyscf.nao.m_sv_chain_data import sv_chain_data
from ctypes import POINTER, c_double, c_int64, c_int32, byref
data = sv_chain_data(self)
size_x = np.array([1,self.nspin,self.norbs,self.norbs,1], dtype=np.int32)
libnao.init_sv_libnao_orbs.argtypes = (POINTER(c_double), POINTER(c_int64), POINTER(c_int32))
libnao.init_sv_libnao_orbs(data.ctypes.data_as(POINTER(c_double)), c_int64(len(data)), size_x.ctypes.data_as(POINTER(c_int32)))
self.init_sv_libnao_orbs = True
libnao.init_aos_libnao.argtypes = (POINTER(c_int64), POINTER(c_int64))
info = c_int64(-999)
libnao.init_aos_libnao(c_int64(self.norbs), byref(info))
if info.value!=0: raise RuntimeError("info!=0")
return self
def init_libnao_orbs(self):
""" Initialization of data on libnao site """
from pyscf.nao.m_libnao import libnao
from pyscf.nao.m_sv_chain_data import sv_chain_data
from ctypes import POINTER, c_double, c_int64, c_int32, byref
data = sv_chain_data(self)
size_x = np.array([1, self.nspin, self.norbs, self.norbs, 1],
dtype=np.int32)
libnao.init_sv_libnao_orbs.argtypes = (POINTER(c_double),
POINTER(c_int64),
POINTER(c_int32))
libnao.init_sv_libnao_orbs(data.ctypes.data_as(POINTER(c_double)),
c_int64(len(data)),
size_x.ctypes.data_as(POINTER(c_int32)))
self.init_sv_libnao_orbs = True
libnao.init_aos_libnao.argtypes = (POINTER(c_int64), POINTER(c_int64))
info = c_int64(-999)
libnao.init_aos_libnao(c_int64(self.norbs), byref(info))
if info.value != 0: raise RuntimeError("info!=0")
return self
def init_libnao(self, wfsx=None):
""" Initialization of data on libnao site """
from pyscf.nao.m_libnao import libnao
from pyscf.nao.m_sv_chain_data import sv_chain_data
from ctypes import POINTER, c_double, c_int64, c_int32, byref
if wfsx is None:
data = sv_chain_data(self)
# (nkpoints, nspin, norbs, norbs, nreim)
#print(' data ', sum(data))
size_x = np.array([1, self.nspin, self.norbs, self.norbs, 1],
dtype=np.int32)
libnao.init_sv_libnao_orbs.argtypes = (POINTER(c_double),
POINTER(c_int64),
POINTER(c_int32))
libnao.init_sv_libnao_orbs(data.ctypes.data_as(POINTER(c_double)),
c_int64(len(data)),
size_x.ctypes.data_as(POINTER(c_int32)))
self.init_sv_libnao = True
else:
size_x = np.zeros(len(self.wfsx.x.shape), dtype=np.int32)
for i, sh in enumerate(self.wfsx.x.shape):
size_x[i] = sh
data = sv_chain_data(self)
libnao.init_sv_libnao_orbs.argtypes = (POINTER(c_double),
POINTER(c_int64),
POINTER(c_int32))
libnao.init_sv_libnao_orbs(data.ctypes.data_as(POINTER(c_double)),
c_int64(len(data)),
size_x.ctypes.data_as(POINTER(c_int32)))
self.init_sv_libnao = True
libnao.init_aos_libnao.argtypes = (POINTER(c_int64), POINTER(c_int64))
info = c_int64(-999)
libnao.init_aos_libnao(c_int64(self.norbs), byref(info))
if info.value != 0: raise RuntimeError("info!=0")
return self