def energy(mycc, t1=None, t2=None, eris=None):
'''CCD correlation energy'''
if t1 is None:
t1 = mycc.t1
if t2 is None:
t2 = mycc.t2
eris = getattr(mycc, '_eris', None)
if eris is None:
mycc.ao2mo()
eris = mycc._eris
nocc, nvir = t1.shape
fock = eris.fock
loc0, loc1 = _task_location(nvir)
#if rank == 0:
# e = np.einsum('ia, ia', fock[:nocc, nocc:], t1, optimize=True)
#else:
# e = 0.0
e = 0.0
max_memory = mycc.max_memory - lib.current_memory()[0]
blksize = int(
min(nvir, max(BLKMIN, max_memory * .3e6 / 8 / (nocc**2 * nvir + 1))))
for p0, p1 in lib.prange(0, loc1 - loc0, blksize):
eris_vvoo = eris.xvoo[p0:p1]
e += np.einsum('ijab, abij', t2[:, :, p0:p1], eris_vvoo, optimize=True)
#e += 0.50 * np.einsum('ia, jb, abij', t1[:, loc0+p0:loc0+p1], t1,
# eris_vvoo, optimize=True)
e = comm.allreduce(e) * 0.25
if rank == 0 and abs(e.imag) > 1e-4:
logger.warn(mycc, 'Non-zero imaginary part found in CCD energy %s', e)
return e.real
def extrapolate(self, nd=None):
if nd is None:
nd = self.get_num_vec()
if nd == 0:
raise RuntimeError('No vector found in DIIS object.')
h = self._H[:nd + 1, :nd + 1].copy()
h[1:, 1:] = mpi.comm.allreduce(self._H[1:nd + 1, 1:nd + 1])
g = numpy.zeros(nd + 1, h.dtype)
g[0] = 1
w, v = scipy.linalg.eigh(h)
if numpy.any(abs(w) < 1e-14):
logger.debug(self, 'Singularity found in DIIS error vector space.')
idx = abs(w) > 1e-14
c = numpy.dot(v[:, idx] * (1. / w[idx]),
numpy.dot(v[:, idx].T.conj(), g))
else:
try:
c = numpy.linalg.solve(h, g)
except numpy.linalg.linalg.LinAlgError as e:
logger.warn(self, ' diis singular, eigh(h) %s', w)
raise e
logger.debug1(self, 'diis-c %s', c)
xnew = None
for i, ci in enumerate(c[1:]):
xi = self.get_vec(i)
if xnew is None:
xnew = numpy.zeros(xi.size, c.dtype)
for p0, p1 in lib.prange(0, xi.size, lib.diis.BLOCK_SIZE):
xnew[p0:p1] += xi[p0:p1] * ci
return xnew
def energy(mycc, t1=None, t2=None, eris=None):
'''CCSD correlation energy'''
if t1 is None: t1 = mycc.t1
if t2 is None: t2 = mycc.t2
eris = getattr(mycc, '_eris', None)
if eris is None:
mycc.ao2mo()
eris = mycc._eris
nocc, nvir = t1.shape
t2T = t2.transpose(2, 3, 0, 1)
fock = eris.fock
loc0, loc1 = _task_location(nvir)
e = numpy.einsum('ia,ia', fock[:nocc, nocc:], t1) * 2
max_memory = mycc.max_memory - lib.current_memory()[0]
blksize = int(
min(nvir, max(BLKMIN, max_memory * .3e6 / 8 / (nocc**2 * nvir + 1))))
for p0, p1 in lib.prange(0, loc1 - loc0, blksize):
eris_ovov = eris.ovov[:, p0:p1]
tau = t2T[p0:p1] + numpy.einsum('ia,jb->abij',
t1[:, p0 + loc0:p1 + loc0], t1)
e += 2 * numpy.einsum('abij,iajb', tau, eris_ovov)
e -= numpy.einsum('abji,iajb', tau, eris_ovov)
e = comm.allreduce(e)
if rank == 0 and abs(e.imag) > 1e-4:
logger.warn(mycc, 'Non-zero imaginary part found in CCSD energy %s', e)
return e.real
def extrapolate(self, nd=None):
if nd is None:
nd = self.get_num_vec()
if nd == 0:
raise RuntimeError('No vector found in DIIS object.')
h = self._H[:nd+1,:nd+1].copy()
h[1:,1:] = mpi.comm.allreduce(self._H[1:nd+1,1:nd+1])
g = numpy.zeros(nd+1, h.dtype)
g[0] = 1
w, v = scipy.linalg.eigh(h)
if numpy.any(abs(w)<1e-14):
logger.debug(self, 'Singularity found in DIIS error vector space.')
idx = abs(w)>1e-14
c = numpy.dot(v[:,idx]*(1./w[idx]), numpy.dot(v[:,idx].T.conj(), g))
else:
try:
c = numpy.linalg.solve(h, g)
except numpy.linalg.linalg.LinAlgError as e:
logger.warn(self, ' diis singular, eigh(h) %s', w)
raise e
logger.debug1(self, 'diis-c %s', c)
xnew = None
for i, ci in enumerate(c[1:]):
xi = self.get_vec(i)
if xnew is None:
xnew = numpy.zeros(xi.size, c.dtype)
for p0, p1 in lib.prange(0, xi.size, lib.diis.BLOCK_SIZE):
xnew[p0:p1] += xi[p0:p1] * ci
return xnew
def energy(mycc, t1=None, t2=None, eris=None):
'''CCSD correlation energy'''
if t1 is None: t1 = mycc.t1
if t2 is None: t2 = mycc.t2
eris = getattr(mycc, '_eris', None)
if eris is None:
mycc.ao2mo()
eris = mycc._eris
nocc, nvir = t1.shape
t2T = t2.transpose(2,3,0,1)
fock = eris.fock
loc0, loc1 = _task_location(nvir)
e = numpy.einsum('ia,ia', fock[:nocc,nocc:], t1) * 2
max_memory = mycc.max_memory - lib.current_memory()[0]
blksize = int(min(nvir, max(BLKMIN, max_memory*.3e6/8/(nocc**2*nvir+1))))
for p0, p1 in lib.prange(0, loc1-loc0, blksize):
eris_ovov = eris.ovov[:,p0:p1]
tau = t2T[p0:p1] + numpy.einsum('ia,jb->abij', t1[:,p0+loc0:p1+loc0], t1)
e += 2 * numpy.einsum('abij,iajb', tau, eris_ovov)
e -= numpy.einsum('abji,iajb', tau, eris_ovov)
e = comm.allreduce(e)
if rank == 0 and abs(e.imag) > 1e-4:
logger.warn(mycc, 'Non-zero imaginary part found in CCSD energy %s', e)
return e.real