def build(self):
log = logger.Logger(self.stdout, self.verbose)
mol = self.mol
auxmol = self.auxmol = addons.make_auxmol(self.mol, self.auxbasis)
n2c = mol.nao_2c()
naux = auxmol.nao_nr()
nao_pair = n2c * (n2c + 1) // 2
max_memory = (self.max_memory - lib.current_memory()[0]) * .8
mem_incore = nao_pair * naux * 3 * 16 / 1e6 * 2
mem_now = lib.current_memory()[0]
if mem_incore < max_memory:
self._cderi = (r_incore.cholesky_eri(mol,
auxmol=auxmol,
aosym='s1',
int3c='int3c2e_spinor',
verbose=log),
r_incore.cholesky_eri(mol,
auxmol=auxmol,
aosym='s1',
int3c='int3c2e_spsp1_spinor',
verbose=log))
else:
raise NotImplementedError("Outcore not available, requested :",
mem_incore)
return self
def build(self):
log = logger.Logger(self.stdout, self.verbose)
mol = self.mol
auxmol = self.auxmol = addons.make_auxmol(self.mol, self.auxbasis)
n2c = mol.nao_2c()
naux = auxmol.nao_nr()
nao_pair = n2c*(n2c+1)//2
max_memory = (self.max_memory - lib.current_memory()[0]) * .8
if nao_pair*naux*3*16/1e6*2 < max_memory:
self._cderi =(r_incore.cholesky_eri(mol, auxmol=auxmol, aosym='s2',
int3c='int3c2e_spinor', verbose=log),
r_incore.cholesky_eri(mol, auxmol=auxmol, aosym='s2',
int3c='int3c2e_spsp1_spinor', verbose=log))
else:
raise NotImplementedError
return self
def build(self):
t0 = (time.clock(), time.time())
log = logger.Logger(self.stdout, self.verbose)
mol = self.mol
auxmol = self.auxmol = incore.format_aux_basis(self.mol, self.auxbasis)
n2c = mol.nao_2c()
naux = auxmol.nao_nr()
nao_pair = n2c * (n2c + 1) // 2
max_memory = (self.max_memory - lib.current_memory()[0]) * .8
if nao_pair * naux * 3 * 16 / 1e6 * 2 < max_memory:
self._cderi = (r_incore.cholesky_eri(mol,
auxmol=auxmol,
aosym='s2',
int3c='int3c2e_spinor',
verbose=log),
r_incore.cholesky_eri(mol,
auxmol=auxmol,
aosym='s2',
int3c='int3c2e_spsp1_spinor',
verbose=log))
else:
raise NotImplementedError
return self
def build(self):
t0 = (time.clock(), time.time())
log = logger.Logger(self.stdout, self.verbose)
mol = self.mol
auxmol = self.auxmol = incore.format_aux_basis(self.mol, self.auxbasis)
n2c = mol.nao_2c()
naux = auxmol.nao_nr()
nao_pair = n2c*(n2c+1)//2
max_memory = (self.max_memory - lib.current_memory()[0]) * .8
if nao_pair*naux*3*16/1e6*2 < max_memory:
self._cderi = r_incore.cholesky_eri(mol, auxbasis=self.auxbasis,
aosym='s2', verbose=log)
else:
raise NotImplementedError
self._cderifile = self._cderi
self._cderi = r_outcore.cholesky_eri(mol, self._cderi.name,
auxbasis=self.auxbasis,
verbose=log)
return self
mol = gto.Mole()
mol.basis = 'unc-dzp-dk'
mol.atom = '''
O 0.000000 0.000000 0.118351
H 0.000000 0.761187 -0.469725
H 0.000000 -0.761187 -0.469725
'''
mol.charge = 0
mol.spin = 0
mol.symmetry = 0
mol.verbose = 4
mol.build()
t = time.time()
cderi = r_incore.cholesky_eri(mol, int3c='int3c2e_spinor', verbose=4)
def fjk2c(mol, dm, *args, **kwargs):
n2c = dm.shape[0]
cderi_ll = cderi.reshape(-1, n2c, n2c)
vj = numpy.zeros((n2c, n2c), dtype=dm.dtype)
vk = numpy.zeros((n2c, n2c), dtype=dm.dtype)
rho = (numpy.dot(cderi, dm.T.reshape(-1)))
vj = numpy.dot(rho, cderi).reshape(n2c, n2c)
v1 = lib.einsum('pij,jk->pik', cderi_ll, dm)
vk = lib.einsum('pik,pkj->ij', v1, cderi_ll)
return vj, vk
mf = x2c.UHF(mol)
mol = gto.Mole()
mol.basis = 'unc-dzp-dk'
mol.atom = '''
O 0.000000 0.000000 0.118351
H 0.000000 0.761187 -0.469725
H 0.000000 -0.761187 -0.469725
'''
mol.charge = 0
mol.spin = 0
mol.symmetry = 0
mol.verbose = 4
mol.build()
t = time.time()
cderi = r_incore.cholesky_eri(mol,
int3c='int3c2e_spinor',
auxbasis='def2-svp-jkfit',
verbose=4)
def fjk2c(mol, dm, *args, **kwargs):
n2c = dm.shape[0]
cderi_ll = cderi.reshape(-1, n2c, n2c)
vj = numpy.zeros((n2c, n2c), dtype=dm.dtype)
vk = numpy.zeros((n2c, n2c), dtype=dm.dtype)
rho = numpy.dot(cderi, dm.T.reshape(-1))
vj = numpy.dot(rho, cderi).reshape(n2c, n2c)
v1 = lib.einsum('pij,jk->pik', cderi_ll, dm)
vk = lib.einsum('pik,pkj->ij', v1, cderi_ll)
return vj, vk
