def __init__(self, myci, mo_coeff=None):
if mo_coeff is None:
mo_coeff = myci._scf.mo_coeff
mol = myci.mol
nocc = myci.nocc
nmo = myci.nmo
nvir = nmo - nocc
moidx = uccsd.get_umoidx(myci)
self.fock, mo_coeff, orbspin = uccsd.uspatial2spin(
myci, moidx, mo_coeff)
self.mo_coeff = mo_coeff
myci.orbspin = self.orbspin = orbspin
eri = ao2mo.kernel(myci._scf._eri, mo_coeff, compact=False)
eri = eri.reshape([nmo] * 4)
for i in range(nmo):
for j in range(i):
if orbspin[i] != orbspin[j]:
eri[i, j, :, :] = eri[j, i, :, :] = 0.
eri[:, :, i, j] = eri[:, :, j, i] = 0.
eri = eri - eri.transpose(0, 3, 2, 1)
eri = eri.transpose(0, 2, 1, 3)
self.oooo = eri[:nocc, :nocc, :nocc, :nocc]
self.ovvo = eri[:nocc, nocc:, nocc:, :nocc]
self.ovov = eri[:nocc, nocc:, :nocc, nocc:]
self.ooov = eri[:nocc, :nocc, :nocc, nocc:]
self.ovoo = eri[:nocc, nocc:, :nocc, :nocc]
self.oovv = eri[:nocc, :nocc, nocc:, nocc:]
self.ovvv = eri[:nocc, nocc:, nocc:, nocc:]
self.vvvv = eri[nocc:, nocc:, nocc:, nocc:]
def __init__(self, cc, mo_coeff=None,
ao2mofn=pyscf.ao2mo.outcore.general_iofree):
cput0 = (time.clock(), time.time())
moidx = uccsd.get_umoidx(cc)
if mo_coeff is None:
self.mo_coeff = mo_coeff = [cc.mo_coeff[0][:,moidx[0]],
cc.mo_coeff[1][:,moidx[1]]]
else:
self.mo_coeff = mo_coeff = [mo_coeff[0][:,moidx[0]],
mo_coeff[1][:,moidx[1]]]
nocc = cc.nocc
nmo = cc.nmo
nvir = nmo - nocc
self.fock, so_coeff, spin = uccsd.uspatial2spin(cc, moidx, mo_coeff)
log = logger.Logger(cc.stdout, cc.verbose)
orbo = so_coeff[:,:nocc]
orbv = so_coeff[:,nocc:]
eri = ao2mofn(cc._scf.mol, (orbo,orbv,orbo,orbv), compact=0)
if mo_coeff[0].dtype == np.float: eri = eri.real
eri = eri.reshape((nocc,nvir,nocc,nvir))
for i in range(nocc):
for a in range(nvir):
if spin[i] != spin[nocc+a]:
eri[i,a,:,:] = eri[:,:,i,a] = 0.
eri1 = eri - eri.transpose(0,3,2,1)
eri1 = eri1.transpose(0,2,1,3)
self.dtype = eri1.dtype
self.oovv = eri1
log.timer('MP2 integral transformation', *cput0)
def __init__(self,
cc,
mo_coeff=None,
ao2mofn=pyscf.ao2mo.outcore.general_iofree):
cput0 = (time.clock(), time.time())
moidx = uccsd.get_umoidx(cc)
if mo_coeff is None:
self.mo_coeff = mo_coeff = [
cc.mo_coeff[0][:, moidx[0]], cc.mo_coeff[1][:, moidx[1]]
]
else:
self.mo_coeff = mo_coeff = [
mo_coeff[0][:, moidx[0]], mo_coeff[1][:, moidx[1]]
]
nocc = cc.nocc
nmo = cc.nmo
nvir = nmo - nocc
self.fock, so_coeff, spin = uccsd.uspatial2spin(cc, moidx, mo_coeff)
log = logger.Logger(cc.stdout, cc.verbose)
orbo = so_coeff[:, :nocc]
orbv = so_coeff[:, nocc:]
eri = ao2mofn(cc._scf.mol, (orbo, orbv, orbo, orbv), compact=0)
if mo_coeff[0].dtype == np.float: eri = eri.real
eri = eri.reshape((nocc, nvir, nocc, nvir))
for i in range(nocc):
for a in range(nvir):
if spin[i] != spin[nocc + a]:
eri[i, a, :, :] = eri[:, :, i, a] = 0.
eri1 = eri - eri.transpose(0, 3, 2, 1)
eri1 = eri1.transpose(0, 2, 1, 3)
self.dtype = eri1.dtype
self.oovv = eri1
log.timer('MP2 integral transformation', *cput0)