def make_rdm2(mp, t2=None, ao_repr=False):
r'''
Two-particle density matrix in the molecular spin-orbital representation
dm2[p,q,r,s] = <p^\dagger r^\dagger s q>
where p,q,r,s are spin-orbitals. p,q correspond to one particle and r,s
correspond to another particle. The contraction between ERIs (in
Chemist's notation) and rdm2 is
E = einsum('pqrs,pqrs', eri, rdm2)
'''
if t2 is None: t2 = mp.t2
nmo0 = mp.nmo
nocc = nocc0 = mp.nocc
if mp.frozen is None:
dm2 = numpy.zeros((nmo0,nmo0,nmo0,nmo0), dtype=t2.dtype) # Chemist's notation
#dm2[:nocc,nocc:,:nocc,nocc:] = t2.transpose(0,2,1,3) * .5 - t2.transpose(0,3,1,2) * .5
# using t2.transpose(0,2,1,3) == -t2.transpose(0,3,1,2)
dm2[:nocc,nocc:,:nocc,nocc:] = t2.transpose(0,2,1,3)
dm2[nocc:,:nocc,nocc:,:nocc] = dm2[:nocc,nocc:,:nocc,nocc:].transpose(1,0,3,2).conj()
else:
nmo0 = mp.mo_occ.size
nocc0 = numpy.count_nonzero(mp.mo_occ > 0)
moidx = mp.get_frozen_mask()
oidx = numpy.where(moidx & (mp.mo_occ > 0))[0]
vidx = numpy.where(moidx & (mp.mo_occ ==0))[0]
dm2 = numpy.zeros((nmo0,nmo0,nmo0,nmo0), dtype=t2.dtype) # Chemist's notation
dm2[oidx[:,None,None,None],vidx[:,None,None],oidx[:,None],vidx] = \
t2.transpose(0,2,1,3)
dm2[nocc0:,:nocc0,nocc0:,:nocc0] = \
dm2[:nocc0,nocc0:,:nocc0,nocc0:].transpose(1,0,3,2).conj()
dm1 = make_rdm1(mp, t2)
dm1[numpy.diag_indices(nocc0)] -= 1
# Be careful with convention of dm1 and dm2
# dm1[q,p] = <p^\dagger q>
# dm2[p,q,r,s] = < p^\dagger r^\dagger s q >
# E = einsum('pq,qp', h1, dm1) + .5 * einsum('pqrs,pqrs', eri, dm2)
# When adding dm1 contribution, dm1 subscripts need to be flipped
for i in range(nocc0):
dm2[i,i,:,:] += dm1.T
dm2[:,:,i,i] += dm1.T
dm2[:,i,i,:] -= dm1.T
dm2[i,:,:,i] -= dm1
for i in range(nocc0):
for j in range(nocc0):
dm2[i,i,j,j] += 1
dm2[i,j,j,i] -= 1
if ao_repr:
from pyscf.cc import ccsd_rdm
dm2 = ccsd_rdm._rdm2_mo2ao(dm2, mp.mo_coeff)
return dm2
def make_rdm2(mp, t2=None, ao_repr=False):
r'''
Two-particle spin density matrices dm2aa, dm2ab, dm2bb in MO basis
dm2aa[p,q,r,s] = <q_alpha^\dagger s_alpha^\dagger r_alpha p_alpha>
dm2ab[p,q,r,s] = <q_alpha^\dagger s_beta^\dagger r_beta p_alpha>
dm2bb[p,q,r,s] = <q_beta^\dagger s_beta^\dagger r_beta p_beta>
(p,q correspond to one particle and r,s correspond to another particle)
Two-particle density matrix should be contracted to integrals with the
pattern below to compute energy
E = numpy.einsum('pqrs,pqrs', eri_aa, dm2_aa)
E+= numpy.einsum('pqrs,pqrs', eri_ab, dm2_ab)
E+= numpy.einsum('pqrs,rspq', eri_ba, dm2_ab)
E+= numpy.einsum('pqrs,pqrs', eri_bb, dm2_bb)
where eri_aa[p,q,r,s] = (p_alpha q_alpha | r_alpha s_alpha )
eri_ab[p,q,r,s] = ( p_alpha q_alpha | r_beta s_beta )
eri_ba[p,q,r,s] = ( p_beta q_beta | r_alpha s_alpha )
eri_bb[p,q,r,s] = ( p_beta q_beta | r_beta s_beta )
'''
if t2 is None: t2 = mp.t2
nmoa, nmob = nmoa0, nmob0 = mp.nmo
nocca, noccb = nocca0, noccb0 = mp.nocc
t2aa, t2ab, t2bb = t2
if not (mp.frozen is 0 or mp.frozen is None):
nmoa0 = mp.mo_occ[0].size
nmob0 = mp.mo_occ[1].size
nocca0 = numpy.count_nonzero(mp.mo_occ[0] > 0)
noccb0 = numpy.count_nonzero(mp.mo_occ[1] > 0)
moidxa, moidxb = mp.get_frozen_mask()
oidxa = numpy.where(moidxa & (mp.mo_occ[0] > 0))[0]
vidxa = numpy.where(moidxa & (mp.mo_occ[0] == 0))[0]
oidxb = numpy.where(moidxb & (mp.mo_occ[1] > 0))[0]
vidxb = numpy.where(moidxb & (mp.mo_occ[1] == 0))[0]
dm2aa = numpy.zeros((nmoa0, nmoa0, nmoa0, nmoa0), dtype=t2aa.dtype)
dm2ab = numpy.zeros((nmoa0, nmoa0, nmob0, nmob0), dtype=t2aa.dtype)
dm2bb = numpy.zeros((nmob0, nmob0, nmob0, nmob0), dtype=t2aa.dtype)
tmp = t2aa.transpose(0, 2, 1, 3)
dm2aa[oidxa[:, None, None, None], vidxa[:, None, None], oidxa[:, None],
vidxa] = tmp
dm2aa[vidxa[:, None, None, None], oidxa[:, None, None], vidxa[:, None],
oidxa] = tmp.conj().transpose(1, 0, 3, 2)
tmp = t2bb.transpose(0, 2, 1, 3)
dm2bb[oidxb[:, None, None, None], vidxb[:, None, None], oidxb[:, None],
vidxb] = tmp
dm2bb[vidxb[:, None, None, None], oidxb[:, None, None], vidxb[:, None],
oidxb] = tmp.conj().transpose(1, 0, 3, 2)
dm2ab[oidxa[:, None, None, None], vidxa[:, None, None], oidxb[:, None],
vidxb] = t2ab.transpose(0, 2, 1, 3)
dm2ab[vidxa[:, None, None, None], oidxa[:, None, None], vidxb[:, None],
oidxb] = t2ab.conj().transpose(2, 0, 3, 1)
else:
dm2aa = numpy.zeros((nmoa0, nmoa0, nmoa0, nmoa0), dtype=t2aa.dtype)
dm2ab = numpy.zeros((nmoa0, nmoa0, nmob0, nmob0), dtype=t2aa.dtype)
dm2bb = numpy.zeros((nmob0, nmob0, nmob0, nmob0), dtype=t2aa.dtype)
#:tmp = (t2aa.transpose(0,2,1,3) - t2aa.transpose(0,3,1,2)) * .5
#: t2aa.transpose(0,2,1,3) == -t2aa.transpose(0,3,1,2)
tmp = t2aa.transpose(0, 2, 1, 3)
dm2aa[:nocca0, nocca0:, :nocca0, nocca0:] = tmp
dm2aa[nocca0:, :nocca0,
nocca0:, :nocca0] = tmp.conj().transpose(1, 0, 3, 2)
tmp = t2bb.transpose(0, 2, 1, 3)
dm2bb[:noccb0, noccb0:, :noccb0, noccb0:] = tmp
dm2bb[noccb0:, :noccb0,
noccb0:, :noccb0] = tmp.conj().transpose(1, 0, 3, 2)
dm2ab[:nocca0, nocca0:, :noccb0, noccb0:] = t2ab.transpose(0, 2, 1, 3)
dm2ab[nocca0:, :nocca0, noccb0:, :noccb0] = t2ab.transpose(2, 0, 3,
1).conj()
dm1a, dm1b = make_rdm1(mp, t2)
dm1a[numpy.diag_indices(nocca0)] -= 1
dm1b[numpy.diag_indices(noccb0)] -= 1
for i in range(nocca0):
dm2aa[i, i, :, :] += dm1a.T
dm2aa[:, :, i, i] += dm1a.T
dm2aa[:, i, i, :] -= dm1a.T
dm2aa[i, :, :, i] -= dm1a
dm2ab[i, i, :, :] += dm1b.T
for i in range(noccb0):
dm2bb[i, i, :, :] += dm1b.T
dm2bb[:, :, i, i] += dm1b.T
dm2bb[:, i, i, :] -= dm1b.T
dm2bb[i, :, :, i] -= dm1b
dm2ab[:, :, i, i] += dm1a.T
for i in range(nocca0):
for j in range(nocca0):
dm2aa[i, i, j, j] += 1
dm2aa[i, j, j, i] -= 1
for i in range(noccb0):
for j in range(noccb0):
dm2bb[i, i, j, j] += 1
dm2bb[i, j, j, i] -= 1
for i in range(nocca0):
for j in range(noccb0):
dm2ab[i, i, j, j] += 1
if ao_repr:
from pyscf.cc import ccsd_rdm
from pyscf.cc import uccsd_rdm
dm2aa = ccsd_rdm._rdm2_mo2ao(dm2aa, mp.mo_coeff[0])
dm2bb = ccsd_rdm._rdm2_mo2ao(dm2bb, mp.mo_coeff[1])
dm2ab = uccsd_rdm._dm2ab_mo2ao(dm2ab, mp.mo_coeff[0], mp.mo_coeff[1])
return dm2aa, dm2ab, dm2bb
def make_rdm2(mp, t2=None, eris=None, ao_repr=False):
r'''
Spin-traced two-particle density matrix in MO basis
dm2[p,q,r,s] = \sum_{sigma,tau} <p_sigma^\dagger r_tau^\dagger s_tau q_sigma>
Note the contraction between ERIs (in Chemist's notation) and rdm2 is
E = einsum('pqrs,pqrs', eri, rdm2)
'''
if t2 is None: t2 = mp.t2
nmo = nmo0 = mp.nmo
nocc = nocc0 = mp.nocc
nvir = nmo - nocc
if t2 is None:
if eris is None:
eris = mp.ao2mo()
mo_energy = eris.mo_energy
eia = mo_energy[:nocc,None] - mo_energy[None,nocc:]
if mp.frozen is not None:
nmo0 = mp.mo_occ.size
nocc0 = numpy.count_nonzero(mp.mo_occ > 0)
moidx = get_frozen_mask(mp)
oidx = numpy.where(moidx & (mp.mo_occ > 0))[0]
vidx = numpy.where(moidx & (mp.mo_occ ==0))[0]
else:
moidx = oidx = vidx = None
dm1 = make_rdm1(mp, t2, eris)
dm1[numpy.diag_indices(nocc0)] -= 2
dm2 = numpy.zeros((nmo0,nmo0,nmo0,nmo0), dtype=dm1.dtype) # Chemist notation
#dm2[:nocc,nocc:,:nocc,nocc:] = t2.transpose(0,3,1,2)*2 - t2.transpose(0,2,1,3)
#dm2[nocc:,:nocc,nocc:,:nocc] = t2.transpose(3,0,2,1)*2 - t2.transpose(2,0,3,1)
for i in range(nocc):
if t2 is None:
gi = numpy.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])
else:
t2i = t2[i]
# dm2 was computed as dm2[p,q,r,s] = < p^\dagger r^\dagger s q > in the
# above. Transposing it so that it be contracted with ERIs (in Chemist's
# notation):
# E = einsum('pqrs,pqrs', eri, rdm2)
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)
# Be careful with convention of dm1 and dm2
# dm1[q,p] = <p^\dagger q>
# dm2[p,q,r,s] = < p^\dagger r^\dagger s q >
# E = einsum('pq,qp', h1, dm1) + .5 * einsum('pqrs,pqrs', eri, dm2)
# When adding dm1 contribution, dm1 subscripts need to be flipped
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
if ao_repr:
from pyscf.cc import ccsd_rdm
dm2 = ccsd_rdm._rdm2_mo2ao(dm2, mp.mo_coeff)
return dm2
def _make_rdm2(mycc, d1, d2, with_dm1=True, with_frozen=True, ao_repr=False):
r'''
dm2[p,q,r,s] = <p^\dagger r^\dagger s q>
Note the contraction between ERIs (in Chemist's notation) and rdm2 is
E = einsum('pqrs,pqrs', eri, rdm2)
'''
dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = d2
nocc, nvir = dovov.shape[:2]
nmo = nocc + nvir
dm2 = numpy.empty((nmo, nmo, nmo, nmo), dtype=doooo.dtype)
dovov = numpy.asarray(dovov)
dm2[:nocc, nocc:, :nocc, nocc:] = dovov
dm2[nocc:, :nocc, nocc:, :nocc] = dm2[:nocc, nocc:, :nocc,
nocc:].transpose(1, 0, 3, 2).conj()
dovov = None
dovvo = numpy.asarray(dovvo)
dm2[:nocc, :nocc, nocc:, nocc:] = -dovvo.transpose(0, 3, 2, 1)
dm2[nocc:, nocc:, :nocc, :nocc] = -dovvo.transpose(2, 1, 0, 3)
dm2[:nocc, nocc:, nocc:, :nocc] = dovvo
dm2[nocc:, :nocc, :nocc, nocc:] = dovvo.transpose(1, 0, 3, 2).conj()
dovvo = None
dm2[nocc:, nocc:, nocc:, nocc:] = dvvvv
dm2[:nocc, :nocc, :nocc, :nocc] = doooo
dovvv = numpy.asarray(dovvv)
dm2[:nocc, nocc:, nocc:, nocc:] = dovvv
dm2[nocc:, nocc:, :nocc, nocc:] = dovvv.transpose(2, 3, 0, 1)
dm2[nocc:, nocc:, nocc:, :nocc] = dovvv.transpose(3, 2, 1, 0).conj()
dm2[nocc:, :nocc, nocc:, nocc:] = dovvv.transpose(1, 0, 3, 2).conj()
dovvv = None
dooov = numpy.asarray(dooov)
dm2[:nocc, :nocc, :nocc, nocc:] = dooov
dm2[:nocc, nocc:, :nocc, :nocc] = dooov.transpose(2, 3, 0, 1)
dm2[:nocc, :nocc, nocc:, :nocc] = dooov.transpose(1, 0, 3, 2).conj()
dm2[nocc:, :nocc, :nocc, :nocc] = dooov.transpose(3, 2, 1, 0).conj()
if with_frozen and not (mycc.frozen is 0 or mycc.frozen is None):
nmo, nmo0 = mycc.mo_occ.size, nmo
nocc = numpy.count_nonzero(mycc.mo_occ > 0)
rdm2 = numpy.zeros((nmo, nmo, nmo, nmo), dtype=dm2.dtype)
moidx = numpy.where(mycc.get_frozen_mask())[0]
idx = (moidx.reshape(-1, 1) * nmo + moidx).ravel()
lib.takebak_2d(rdm2.reshape(nmo**2, nmo**2),
dm2.reshape(nmo0**2, nmo0**2), idx, idx)
dm2 = rdm2
if with_dm1:
dm1 = _make_rdm1(mycc, d1, with_frozen)
dm1[numpy.diag_indices(nocc)] -= 1
for i in range(nocc):
# Be careful with the convention of dm1 and the transpose of dm2 at the end
dm2[i, i, :, :] += dm1
dm2[:, :, i, i] += dm1
dm2[:, i, i, :] -= dm1
dm2[i, :, :, i] -= dm1.T
for i in range(nocc):
for j in range(nocc):
dm2[i, i, j, j] += 1
dm2[i, j, j, i] -= 1
# dm2 was computed as dm2[p,q,r,s] = < p^\dagger r^\dagger s q > in the
# above. Transposing it so that it be contracted with ERIs (in Chemist's
# notation):
# E = einsum('pqrs,pqrs', eri, rdm2)
dm2 = dm2.transpose(1, 0, 3, 2)
if ao_repr:
from pyscf.cc import ccsd_rdm
dm2 = ccsd_rdm._rdm2_mo2ao(dm2, mycc.mo_coeff)
return dm2
def _make_rdm2(mycc, d1, d2, with_dm1=True, with_frozen=True, ao_repr=False):
dovov, dovOV, dOVov, dOVOV = d2[0]
dvvvv, dvvVV, dVVvv, dVVVV = d2[1]
doooo, dooOO, dOOoo, dOOOO = d2[2]
doovv, dooVV, dOOvv, dOOVV = d2[3]
dovvo, dovVO, dOVvo, dOVVO = d2[4]
dvvov, dvvOV, dVVov, dVVOV = d2[5]
dovvv, dovVV, dOVvv, dOVVV = d2[6]
dooov, dooOV, dOOov, dOOOV = d2[7]
nocca, nvira, noccb, nvirb = dovOV.shape
nmoa = nocca + nvira
nmob = noccb + nvirb
dm2aa = numpy.empty((nmoa, nmoa, nmoa, nmoa), dtype=doovv.dtype)
dm2ab = numpy.empty((nmoa, nmoa, nmob, nmob), dtype=doovv.dtype)
dm2bb = numpy.empty((nmob, nmob, nmob, nmob), dtype=doovv.dtype)
# dm2aa
dovov = numpy.asarray(dovov)
dm2aa[:nocca, nocca:, :nocca, nocca:] = dovov
dm2aa[nocca:, :nocca,
nocca:, :nocca] = dm2aa[:nocca, nocca:, :nocca,
nocca:].transpose(1, 0, 3, 2).conj()
dovov = None
#assert(abs(doovv+dovvo.transpose(0,3,2,1)).max() == 0)
dovvo = numpy.asarray(dovvo)
dm2aa[:nocca, :nocca, nocca:, nocca:] = -dovvo.transpose(0, 3, 2, 1)
dm2aa[nocca:,
nocca:, :nocca, :nocca] = dm2aa[:nocca, :nocca, nocca:,
nocca:].transpose(2, 3, 0, 1)
dm2aa[:nocca, nocca:, nocca:, :nocca] = dovvo
dm2aa[nocca:, :nocca, :nocca,
nocca:] = dm2aa[:nocca, nocca:,
nocca:, :nocca].transpose(1, 0, 3, 2).conj()
dovvo = None
if len(dvvvv.shape) == 2:
dvvvv = ao2mo.restore(1, dvvvv, nvira)
dm2aa[nocca:, nocca:, nocca:, nocca:] = dvvvv
dm2aa[:nocca, :nocca, :nocca, :nocca] = doooo
dovvv = numpy.asarray(dovvv)
dm2aa[:nocca, nocca:, nocca:, nocca:] = dovvv
dm2aa[nocca:, nocca:, :nocca, nocca:] = dovvv.transpose(2, 3, 0, 1)
dm2aa[nocca:, nocca:, nocca:, :nocca] = dovvv.transpose(3, 2, 1, 0).conj()
dm2aa[nocca:, :nocca, nocca:, nocca:] = dovvv.transpose(1, 0, 3, 2).conj()
dovvv = None
dooov = numpy.asarray(dooov)
dm2aa[:nocca, :nocca, :nocca, nocca:] = dooov
dm2aa[:nocca, nocca:, :nocca, :nocca] = dooov.transpose(2, 3, 0, 1)
dm2aa[:nocca, :nocca, nocca:, :nocca] = dooov.transpose(1, 0, 3, 2).conj()
dm2aa[nocca:, :nocca, :nocca, :nocca] = dooov.transpose(3, 2, 1, 0).conj()
dooov = None
# dm2bb
dOVOV = numpy.asarray(dOVOV)
dm2bb[:noccb, noccb:, :noccb, noccb:] = dOVOV
dm2bb[noccb:, :noccb,
noccb:, :noccb] = dm2bb[:noccb, noccb:, :noccb,
noccb:].transpose(1, 0, 3, 2).conj()
dOVOV = None
dOVVO = numpy.asarray(dOVVO)
dm2bb[:noccb, :noccb, noccb:, noccb:] = -dOVVO.transpose(0, 3, 2, 1)
dm2bb[noccb:,
noccb:, :noccb, :noccb] = dm2bb[:noccb, :noccb, noccb:,
noccb:].transpose(2, 3, 0, 1)
dm2bb[:noccb, noccb:, noccb:, :noccb] = dOVVO
dm2bb[noccb:, :noccb, :noccb,
noccb:] = dm2bb[:noccb, noccb:,
noccb:, :noccb].transpose(1, 0, 3, 2).conj()
dOVVO = None
if len(dVVVV.shape) == 2:
dVVVV = ao2mo.restore(1, dVVVV, nvirb)
dm2bb[noccb:, noccb:, noccb:, noccb:] = dVVVV
dm2bb[:noccb, :noccb, :noccb, :noccb] = dOOOO
dOVVV = numpy.asarray(dOVVV)
dm2bb[:noccb, noccb:, noccb:, noccb:] = dOVVV
dm2bb[noccb:, noccb:, :noccb, noccb:] = dOVVV.transpose(2, 3, 0, 1)
dm2bb[noccb:, noccb:, noccb:, :noccb] = dOVVV.transpose(3, 2, 1, 0).conj()
dm2bb[noccb:, :noccb, noccb:, noccb:] = dOVVV.transpose(1, 0, 3, 2).conj()
dOVVV = None
dOOOV = numpy.asarray(dOOOV)
dm2bb[:noccb, :noccb, :noccb, noccb:] = dOOOV
dm2bb[:noccb, noccb:, :noccb, :noccb] = dOOOV.transpose(2, 3, 0, 1)
dm2bb[:noccb, :noccb, noccb:, :noccb] = dOOOV.transpose(1, 0, 3, 2).conj()
dm2bb[noccb:, :noccb, :noccb, :noccb] = dOOOV.transpose(3, 2, 1, 0).conj()
dOOOV = None
# dm2ab
dovOV = numpy.asarray(dovOV)
dm2ab[:nocca, nocca:, :noccb, noccb:] = dovOV
dm2ab[nocca:, :nocca,
noccb:, :noccb] = dm2ab[:nocca, nocca:, :noccb,
noccb:].transpose(1, 0, 3, 2).conj()
dovOV = None
dovVO = numpy.asarray(dovVO)
dm2ab[:nocca, :nocca, noccb:, noccb:] = dooVV
dm2ab[nocca:, nocca:, :noccb, :noccb] = dOOvv.transpose(2, 3, 0, 1)
dm2ab[:nocca, nocca:, noccb:, :noccb] = dovVO
dm2ab[nocca:, :nocca, :noccb, noccb:] = dovVO.transpose(1, 0, 3, 2).conj()
dovVO = None
if len(dvvVV.shape) == 2:
idxa = numpy.tril_indices(nvira)
dvvVV1 = lib.unpack_tril(dvvVV)
dvvVV = numpy.empty((nvira, nvira, nvirb, nvirb))
dvvVV[idxa] = dvvVV1
dvvVV[idxa[1], idxa[0]] = dvvVV1
dvvVV1 = None
dm2ab[nocca:, nocca:, noccb:, noccb:] = dvvVV
dm2ab[:nocca, :nocca, :noccb, :noccb] = dooOO
dovVV = numpy.asarray(dovVV)
dm2ab[:nocca, nocca:, noccb:, noccb:] = dovVV
dm2ab[nocca:, nocca:, :noccb, noccb:] = dOVvv.transpose(2, 3, 0, 1)
dm2ab[nocca:, nocca:, noccb:, :noccb] = dOVvv.transpose(3, 2, 1, 0).conj()
dm2ab[nocca:, :nocca, noccb:, noccb:] = dovVV.transpose(1, 0, 3, 2).conj()
dovVV = None
dooOV = numpy.asarray(dooOV)
dm2ab[:nocca, :nocca, :noccb, noccb:] = dooOV
dm2ab[:nocca, nocca:, :noccb, :noccb] = dOOov.transpose(2, 3, 0, 1)
dm2ab[:nocca, :nocca, noccb:, :noccb] = dooOV.transpose(1, 0, 3, 2).conj()
dm2ab[nocca:, :nocca, :noccb, :noccb] = dOOov.transpose(3, 2, 1, 0).conj()
dooOV = None
if with_frozen and not (mycc.frozen is 0 or mycc.frozen is None):
nmoa0 = dm2aa.shape[0]
nmob0 = dm2bb.shape[0]
nmoa = mycc.mo_occ[0].size
nmob = mycc.mo_occ[1].size
nocca = numpy.count_nonzero(mycc.mo_occ[0] > 0)
noccb = numpy.count_nonzero(mycc.mo_occ[1] > 0)
rdm2aa = numpy.zeros((nmoa, nmoa, nmoa, nmoa), dtype=dm2aa.dtype)
rdm2ab = numpy.zeros((nmoa, nmoa, nmob, nmob), dtype=dm2ab.dtype)
rdm2bb = numpy.zeros((nmob, nmob, nmob, nmob), dtype=dm2bb.dtype)
moidxa, moidxb = mycc.get_frozen_mask()
moidxa = numpy.where(moidxa)[0]
moidxb = numpy.where(moidxb)[0]
idxa = (moidxa.reshape(-1, 1) * nmoa + moidxa).ravel()
idxb = (moidxb.reshape(-1, 1) * nmob + moidxb).ravel()
lib.takebak_2d(rdm2aa.reshape(nmoa**2, nmoa**2),
dm2aa.reshape(nmoa0**2, nmoa0**2), idxa, idxa)
lib.takebak_2d(rdm2bb.reshape(nmob**2, nmob**2),
dm2bb.reshape(nmob0**2, nmob0**2), idxb, idxb)
lib.takebak_2d(rdm2ab.reshape(nmoa**2, nmob**2),
dm2ab.reshape(nmoa0**2, nmob0**2), idxa, idxb)
dm2aa, dm2ab, dm2bb = rdm2aa, rdm2ab, rdm2bb
if with_dm1:
dm1a, dm1b = _make_rdm1(mycc, d1, with_frozen=True)
dm1a[numpy.diag_indices(nocca)] -= 1
dm1b[numpy.diag_indices(noccb)] -= 1
for i in range(nocca):
dm2aa[i, i, :, :] += dm1a
dm2aa[:, :, i, i] += dm1a
dm2aa[:, i, i, :] -= dm1a
dm2aa[i, :, :, i] -= dm1a.T
dm2ab[i, i, :, :] += dm1b
for i in range(noccb):
dm2bb[i, i, :, :] += dm1b
dm2bb[:, :, i, i] += dm1b
dm2bb[:, i, i, :] -= dm1b
dm2bb[i, :, :, i] -= dm1b.T
dm2ab[:, :, i, i] += dm1a
for i in range(nocca):
for j in range(nocca):
dm2aa[i, i, j, j] += 1
dm2aa[i, j, j, i] -= 1
for i in range(noccb):
for j in range(noccb):
dm2bb[i, i, j, j] += 1
dm2bb[i, j, j, i] -= 1
for i in range(nocca):
for j in range(noccb):
dm2ab[i, i, j, j] += 1
dm2aa = dm2aa.transpose(1, 0, 3, 2)
dm2ab = dm2ab.transpose(1, 0, 3, 2)
dm2bb = dm2bb.transpose(1, 0, 3, 2)
if ao_repr:
from pyscf.cc import ccsd_rdm
dm2aa = ccsd_rdm._rdm2_mo2ao(dm2aa, mycc.mo_coeff[0])
dm2bb = ccsd_rdm._rdm2_mo2ao(dm2bb, mycc.mo_coeff[1])
dm2ab = _dm2ab_mo2ao(dm2ab, mycc.mo_coeff[0], mycc.mo_coeff[1])
return dm2aa, dm2ab, dm2bb
