def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2,
verbose=logger.NOTE):
if mo_energy is None or mo_coeff is None:
mo_coeff = mp2._mo_without_core(mp, mp.mo_coeff)
mo_energy = mp2._mo_energy_without_core(mp, mp.mo_energy)
else:
# For backward compatibility. In pyscf-1.4 or earlier, mp.frozen is
# not supported when mo_energy or mo_coeff is given.
assert(mp.frozen is 0 or mp.frozen is None)
nocc = mp.nocc
nvir = mp.nmo - nocc
eia = mo_energy[:nocc,None] - mo_energy[None,nocc:]
t2 = None
emp2 = 0
for istep, qov in enumerate(mp.loop_ao2mo(mo_coeff, nocc)):
logger.debug(mp, 'Load cderi step %d', istep)
for i in range(nocc):
buf = numpy.dot(qov[:,i*nvir:(i+1)*nvir].T,
qov).reshape(nvir,nocc,nvir)
gi = numpy.array(buf, copy=False)
gi = gi.reshape(nvir,nocc,nvir).transpose(1,0,2)
t2i = gi/lib.direct_sum('jb+a->jba', eia, eia[i])
emp2 += numpy.einsum('jab,jab', t2i, gi) * 2
emp2 -= numpy.einsum('jab,jba', t2i, gi)
return emp2, t2
def kernel(mp,
mo_energy=None,
mo_coeff=None,
eris=None,
with_t2=WITH_T2,
verbose=logger.NOTE):
if mo_energy is None or mo_coeff is None:
mo_coeff = mp2._mo_without_core(mp, mp.mo_coeff)
mo_energy = mp2._mo_energy_without_core(mp, mp.mo_energy)
else:
# For backward compatibility. In pyscf-1.4 or earlier, mp.frozen is
# not supported when mo_energy or mo_coeff is given.
assert (mp.frozen is 0 or mp.frozen is None)
nocc = mp.nocc
nvir = mp.nmo - nocc
eia = mo_energy[:nocc, None] - mo_energy[None, nocc:]
t2 = None
emp2 = 0
for istep, qov in enumerate(mp.loop_ao2mo(mo_coeff, nocc)):
logger.debug(mp, 'Load cderi step %d', istep)
for i in range(nocc):
buf = numpy.dot(qov[:, i * nvir:(i + 1) * nvir].T,
qov).reshape(nvir, nocc, nvir)
gi = numpy.array(buf, copy=False)
gi = gi.reshape(nvir, nocc, nvir).transpose(1, 0, 2)
t2i = gi / lib.direct_sum('jb+a->jba', eia, eia[i])
emp2 += numpy.einsum('jab,jab', t2i, gi) * 2
emp2 -= numpy.einsum('jab,jba', t2i, gi)
return emp2, t2
def make_rdm2(mp2solver):
nmo = nmo0 = mp2solver.nmo
nocc = nocc0 = mp2solver.nocc
nvir = nmo - nocc
from pyscf.mp import mp2
mo_coeff = mp2._mo_without_core(mp2solver, mp2solver.mo_coeff)
mo_energy = mp2._mo_energy_without_core(mp2solver, mp2solver.mo_energy)
eia = mo_energy[:nocc, None] - mo_energy[None, nocc:]
moidx = oidx = vidx = None
dm1 = make_rdm1(mp2solver)
dm1[np.diag_indices(nocc0)] -= 2
dm2 = np.zeros((nmo0, nmo0, nmo0, nmo0), dtype=dm1.dtype)
if (t2 is None):
for istep, qov in enumerate(mp2solver.loop_ao2mo(mo_coeff, nocc)):
for i in range(nocc):
buf = np.dot(qov[:, i * nvir:(i + 1) * nvir].T,
qov).reshape(nvir, nocc, nvir)
gi = np.array(buf, copy=False)
gi = gi.reshape(nvir, nocc, nvir).transpose(1, 0, 2)
t2i = gi.conj() / lib.direct_sum('jb+a->jba', eia, eia[i])
dovov = t2i.transpose(1, 0, 2) * 2 - t2i.transpose(2, 0, 1)
dovov *= 2
if moidx is None:
dm2[i, nocc:, :nocc, nocc:] = dovov
dm2[nocc:, i,
nocc:, :nocc] = dovov.conj().transpose(0, 2, 1)
else:
dm2[oidx[i], vidx[:, None, None], oidx[:, None],
vidx] = dovov
dm2[vidx[:, None, None], oidx[i], vidx[:, None],
oidx] = dovov.conj().transpose(0, 2, 1)
else:
for i in range(nocc):
t2i = t2[i]
dovov = t2i.transpose(1, 0, 2) * 2 - t2i.transpose(2, 0, 1)
dovov *= 2
if moidx is None:
dm2[i, nocc:, :nocc, nocc:] = dovov
dm2[nocc:, i, nocc:, :nocc] = dovov.conj().transpose(0, 2, 1)
else:
dm2[oidx[i], vidx[:, None, None], oidx[:, None], vidx] = dovov
dm2[vidx[:, None, None], oidx[i], vidx[:, None],
oidx] = dovov.conj().transpose(0, 2, 1)
for i in range(nocc0):
dm2[i, i, :, :] += dm1.T * 2
dm2[:, :, i, i] += dm1.T * 2
dm2[:, i, i, :] -= dm1.T
dm2[i, :, :, i] -= dm1
for i in range(nocc0):
for j in range(nocc0):
dm2[i, i, j, j] += 4
dm2[i, j, j, i] -= 2
return dm2
def kernel(mp,
mo_energy=None,
mo_coeff=None,
eris=None,
with_t2=False,
verbose=logger.NOTE):
_sync_(mp)
if mo_energy is None or mo_coeff is None:
if mp.mo_energy is None or mp.mo_coeff is None:
raise RuntimeError(
'mo_coeff, mo_energy are not initialized.\n'
'You may need to call mf.kernel() to generate them.')
mo_coeff = None
mo_energy = mp2._mo_energy_without_core(mp, mp.mo_energy)
else:
assert (mp.frozen is 0 or mp.frozen is None)
eris = getattr(mp, '_eris', None)
if eris is None:
mp.ao2mo(mo_coeff)
eris = mp._eris
nocc = mp.nocc
nvir = mp.nmo - nocc
oloc0, oloc1 = _task_location(nocc, rank)
nocc_seg = oloc1 - oloc0
eia = mo_energy[:nocc, None] - mo_energy[None, nocc:]
if with_t2:
t2 = numpy.empty((nocc_seg, nocc, nvir, nvir), dtype=eris.ovov.dtype)
else:
t2 = None
emp2 = 0
for i in range(nocc):
gi = numpy.asarray(eris.ovov[i])
gi = gi.reshape(nvir, nocc_seg, nvir).transpose(1, 2, 0)
t2i = gi.conj() / (eia[oloc0:oloc1, :, None] + eia[i])
emp2 += numpy.einsum('jab,jab', t2i, gi) * 2
emp2 -= numpy.einsum('jab,jba', t2i, gi)
if with_t2:
t2[:, i] = t2i
emp2 = comm.allreduce(emp2)
return emp2.real, t2
def get_t2(mp):
'''basically identical to the DFMP2 kernel, returns t2'''
from pyscf.mp import mp2
mo_coeff = mp2._mo_without_core(mp, mp.mo_coeff)
# print("mo_coeff rdms", mo_coeff)
mo_energy = mp2._mo_energy_without_core(mp, mp.mo_energy)
nocc = mp.nocc
nvir = mp.nmo - nocc
eia = mo_energy[:nocc,None] - mo_energy[None,nocc:]
emp2 = 0
t2 = []
for istep, qov in enumerate(mp.loop_ao2mo(mo_coeff, nocc)):
for i in range(nocc):
buf = np.dot(qov[:,i*nvir:(i+1)*nvir].T,qov).reshape(nvir,nocc,nvir)
gi = np.array(buf,copy=False)
gi = gi.reshape(nvir,nocc,nvir).transpose(1,0,2)
t2i = gi.conj()/lib.direct_sum('jb+a->jba',eia,eia[i])
t2.append(t2i)
emp2 += np.einsum('jab,jab',t2i,gi) * 2
emp2 -= np.einsum('jab,jba',t2i,gi)
return emp2,t2
def _gamma1_intermediates(mp,t2=None):
nmo = mp.nmo
nocc = mp.nocc
nvir = nmo - nocc
from pyscf.mp import mp2
mo_coeff = mp2._mo_without_core(mp, mp.mo_coeff)
print("mo coeff rdms", mo_coeff)
print('nmo, nocc, nvir, mo_coeff shape')
print(nmo, nocc, nvir, mp.mo_coeff.shape)
mo_energy = mp2._mo_energy_without_core(mp, mp.mo_energy)
eia = mo_energy[:nocc,None] - mo_energy[None,nocc:]
if(t2 is None):
for istep, qov in enumerate(mp.loop_ao2mo(mo_coeff, nocc)):
if(istep==0):
dtype = qov.dtype
dm1occ = np.zeros((nocc,nocc), dtype=dtype)
dm1vir = np.zeros((nvir,nvir), dtype=dtype)
for i in range(nocc):
buf = np.dot(qov[:,i*nvir:(i+1)*nvir].T,
qov).reshape(nvir,nocc,nvir)
gi = np.array(buf, copy=False)
gi = gi.reshape(nvir,nocc,nvir).transpose(1,0,2)
t2i = gi/lib.direct_sum('jb+a->jba', eia, eia[i])
l2i = t2i.conj()
dm1vir += np.einsum('jca,jcb->ba', l2i, t2i) * 2 \
- np.einsum('jca,jbc->ba', l2i, t2i)
dm1occ += np.einsum('iab,jab->ij', l2i, t2i) * 2 \
- np.einsum('iab,jba->ij', l2i, t2i)
else:
dtype = t2[0].dtype
dm1occ = np.zeros((nocc,nocc), dtype=dtype)
dm1vir = np.zeros((nvir,nvir), dtype=dtype)
for i in range(nocc):
t2i = t2[i]
l2i = t2i.conj()
dm1vir += np.einsum('jca,jcb->ba', l2i, t2i) * 2 \
- np.einsum('jca,jbc->ba', l2i, t2i)
dm1occ += np.einsum('iab,jab->ij', l2i, t2i) * 2 \
- np.einsum('iab,jba->ij', l2i, t2i)
return -dm1occ, dm1vir
def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=False,
verbose=logger.NOTE):
_sync_(mp)
if mo_energy is None or mo_coeff is None:
if mp.mo_energy is None or mp.mo_coeff is None:
raise RuntimeError('mo_coeff, mo_energy are not initialized.\n'
'You may need to call mf.kernel() to generate them.')
mo_coeff = None
mo_energy = mp2._mo_energy_without_core(mp, mp.mo_energy)
else:
assert(mp.frozen is 0 or mp.frozen is None)
eris = getattr(mp, '_eris', None)
if eris is None:
mp.ao2mo(mo_coeff)
eris = mp._eris
nocc = mp.nocc
nvir = mp.nmo - nocc
oloc0, oloc1 = _task_location(nocc, rank)
nocc_seg = oloc1 - oloc0
eia = mo_energy[:nocc,None] - mo_energy[None,nocc:]
if with_t2:
t2 = numpy.empty((nocc_seg,nocc,nvir,nvir), dtype=eris.ovov.dtype)
else:
t2 = None
emp2 = 0
for i in range(nocc):
gi = numpy.asarray(eris.ovov[i])
gi = gi.reshape(nvir,nocc_seg,nvir).transpose(1,2,0)
t2i = gi.conj() / (eia[oloc0:oloc1,:,None] + eia[i])
emp2 += numpy.einsum('jab,jab', t2i, gi) * 2
emp2 -= numpy.einsum('jab,jba', t2i, gi)
if with_t2:
t2[:,i] = t2i
emp2 = comm.allreduce(emp2)
return emp2.real, t2
def my_kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_eij=True):
if mo_energy is None or mo_coeff is None:
if mp.mo_energy is None or mp.mo_coeff is None:
raise RuntimeError(
'mo_coeff, mo_energy are not initialized.\n'
'You may need to call mf.kernel() to generate them.')
mo_coeff = None
mo_energy = _mo_energy_without_core(mp, mp.mo_energy)
else:
# For backward compatibility. In pyscf-1.4 or earlier, mp.frozen is
# not supported when mo_energy or mo_coeff is given.
assert (mp.frozen is 0 or mp.frozen is None)
if eris is None: eris = mp.ao2mo(mo_coeff)
nocc = mp.nocc
nvir = mp.nmo - nocc
eia = mo_energy[:nocc, None] - mo_energy[None, nocc:]
if with_eij:
eij = np.empty((nocc, nocc), dtype=eia.dtype)
else:
eij = None
emp2 = 0
for i in range(nocc):
gi = np.asarray(eris.ovov[i * nvir:(i + 1) * nvir])
gi = gi.reshape(nvir, nocc, nvir).transpose(1, 0, 2)
t2i = gi.conj() / lib.direct_sum('jb+a->jba', eia, eia[i])
tmp_eij = 2 * np.einsum('jab,jab->j', t2i, gi) - np.einsum(
'jab,jba->j', t2i, gi)
emp2 += tmp_eij.sum()
if with_eij:
eij[i] = tmp_eij
return emp2.real, eij.real