def build(self, j_only=None, with_j3c=True, kpts_band=None):
if self.kpts_band is not None:
self.kpts_band = numpy.reshape(self.kpts_band, (-1,3))
if kpts_band is not None:
kpts_band = numpy.reshape(kpts_band, (-1,3))
if self.kpts_band is None:
self.kpts_band = kpts_band
else:
self.kpts_band = unique(numpy.vstack((self.kpts_band,kpts_band)))[0]
self.check_sanity()
self.dump_flags()
self.auxcell = make_modrho_basis(self.cell, self.auxbasis,
self.exp_to_discard)
# Remove duplicated k-points. Duplicated kpts may lead to a buffer
# located in incore.wrap_int3c larger than necessary. Integral code
# only fills necessary part of the buffer, leaving some space in the
# buffer unfilled.
uniq_idx = unique(self.kpts)[1]
kpts = numpy.asarray(self.kpts)[uniq_idx]
if self.kpts_band is None:
kband_uniq = numpy.zeros((0,3))
else:
kband_uniq = [k for k in self.kpts_band if len(member(k, kpts))==0]
if j_only is None:
j_only = self._j_only
if j_only:
kall = numpy.vstack([kpts,kband_uniq])
kptij_lst = numpy.hstack((kall,kall)).reshape(-1,2,3)
else:
kptij_lst = [(ki, kpts[j]) for i, ki in enumerate(kpts) for j in range(i+1)]
kptij_lst.extend([(ki, kj) for ki in kband_uniq for kj in kpts])
kptij_lst.extend([(ki, ki) for ki in kband_uniq])
kptij_lst = numpy.asarray(kptij_lst)
if with_j3c:
if isinstance(self._cderi_to_save, str):
cderi = self._cderi_to_save
else:
cderi = self._cderi_to_save.name
if isinstance(self._cderi, str):
if self._cderi == cderi and os.path.isfile(cderi):
logger.warn(self, 'DF integrals in %s (specified by '
'._cderi) is overwritten by GDF '
'initialization. ', cderi)
else:
logger.warn(self, 'Value of ._cderi is ignored. '
'DF integrals will be saved in file %s .',
cderi)
self._cderi = cderi
t1 = (logger.process_clock(), logger.perf_counter())
self._make_j3c(self.cell, self.auxcell, kptij_lst, cderi)
t1 = logger.timer_debug1(self, 'j3c', *t1)
return self
def solve_mo1(nmrobj,
mo_energy=None,
mo_coeff=None,
mo_occ=None,
h1=None,
s1=None,
with_cphf=None):
'''Solve the first order equation
Kwargs:
with_cphf : boolean or function(dm_mo) => v1_mo
If a boolean value is given, the value determines whether CPHF
equation will be solved or not. The induced potential will be
generated by the function gen_vind.
If a function is given, CPHF equation will be solved, and the
given function is used to compute induced potential
'''
cput1 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(nmrobj.stdout, nmrobj.verbose)
if mo_energy is None: mo_energy = nmrobj._scf.mo_energy
if mo_coeff is None: mo_coeff = nmrobj._scf.mo_coeff
if mo_occ is None: mo_occ = nmrobj._scf.mo_occ
if with_cphf is None: with_cphf = nmrobj.cphf
mol = nmrobj.mol
orboa = mo_coeff[0][:, mo_occ[0] > 0]
orbob = mo_coeff[1][:, mo_occ[1] > 0]
if h1 is None:
dm0 = nmrobj._scf.make_rdm1(mo_coeff, mo_occ)
h1 = nmrobj.get_fock(dm0)
h1 = (lib.einsum('xpq,pi,qj->xij', h1[0], mo_coeff[0].conj(), orboa),
lib.einsum('xpq,pi,qj->xij', h1[1], mo_coeff[1].conj(), orbob))
cput1 = log.timer('first order Fock matrix', *cput1)
if s1 is None:
s1 = nmrobj.get_ovlp(mol)
s1 = (lib.einsum('xpq,pi,qj->xij', s1, mo_coeff[0].conj(), orboa),
lib.einsum('xpq,pi,qj->xij', s1, mo_coeff[1].conj(), orbob))
if with_cphf:
if callable(with_cphf):
vind = with_cphf
else:
vind = gen_vind(nmrobj._scf, mo_coeff, mo_occ)
mo10, mo_e10 = ucphf.solve(vind,
mo_energy,
mo_occ,
h1,
s1,
nmrobj.max_cycle_cphf,
nmrobj.conv_tol,
verbose=log)
else:
mo10, mo_e10 = _solve_mo1_uncoupled(mo_energy, mo_occ, h1, s1)
logger.timer(nmrobj, 'solving mo1 eqn', *cput1)
return mo10, mo_e10
def kernel(mycc,
eris=None,
t1=None,
t2=None,
max_cycle=50,
tol=1e-8,
tolnormt=1e-6,
verbose=None):
log = logger.new_logger(mycc, verbose)
if eris is None:
eris = mycc.ao2mo(mycc.mo_coeff)
if t1 is None and t2 is None:
t1, t2 = mycc.get_init_guess(eris)
elif t2 is None:
t2 = mycc.get_init_guess(eris)[1]
cput1 = cput0 = (logger.process_clock(), logger.perf_counter())
eold = 0
eccsd = mycc.energy(t1, t2, eris)
log.info('Init E_corr(QCISD) = %.15g', eccsd)
if isinstance(mycc.diis, lib.diis.DIIS):
adiis = mycc.diis
elif mycc.diis:
adiis = lib.diis.DIIS(mycc,
mycc.diis_file,
incore=mycc.incore_complete)
adiis.space = mycc.diis_space
else:
adiis = None
conv = False
for istep in range(max_cycle):
t1new, t2new = mycc.update_amps(t1, t2, eris)
tmpvec = mycc.amplitudes_to_vector(t1new, t2new)
tmpvec -= mycc.amplitudes_to_vector(t1, t2)
normt = numpy.linalg.norm(tmpvec)
tmpvec = None
if mycc.iterative_damping < 1.0:
alpha = mycc.iterative_damping
t1new = (1 - alpha) * t1 + alpha * t1new
t2new *= alpha
t2new += (1 - alpha) * t2
t1, t2 = t1new, t2new
t1new = t2new = None
t1, t2 = mycc.run_diis(t1, t2, istep, normt, eccsd - eold, adiis)
eold, eccsd = eccsd, mycc.energy(t1, t2, eris)
log.info(
'cycle = %d E_corr(QCISD) = %.15g dE = %.9g norm(t1,t2) = %.6g',
istep + 1, eccsd, eccsd - eold, normt)
cput1 = log.timer('QCISD iter', *cput1)
if abs(eccsd - eold) < tol and normt < tolnormt:
conv = True
break
log.timer('QCISD', *cput0)
return conv, eccsd, t1, t2
def get_jk(self, mol=None, dm=None, hermi=1, with_j=True, with_k=True,
omega=None):
if mol is None: mol = self.mol
if dm is None: dm = self.make_rdm1()
t0 = (logger.process_clock(), logger.perf_counter())
if self.direct_scf and self.opt is None:
self.opt = self.init_direct_scf(mol)
vj, vk = get_jk(mol, dm, hermi, self.opt, with_j, with_k)
logger.timer(self, 'vj and vk', *t0)
return vj, vk
def _make_shared_1e(self):
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(self.stdout, self.verbose)
t1, t2, eris = self.t1, self.t2, self.eris
self.Loo = imd.Loo(t1, t2, eris)
self.Lvv = imd.Lvv(t1, t2, eris)
self.Fov = imd.cc_Fov(t1, t2, eris)
log.timer('EOM-CCSD shared one-electron intermediates', *cput0)
def kernel(self, x0=None, nstates=None):
'''TDHF diagonalization with non-Hermitian eigenvalue solver
'''
cpu0 = (logger.process_clock(), logger.perf_counter())
self.check_sanity()
self.dump_flags()
if nstates is None:
nstates = self.nstates
else:
self.nstates = nstates
log = logger.Logger(self.stdout, self.verbose)
vind, hdiag = self.gen_vind(self._scf)
precond = self.get_precond(hdiag)
if x0 is None:
x0 = self.init_guess(self._scf, self.nstates)
ensure_real = self._scf.mo_coeff.dtype == numpy.double
def pickeig(w, v, nroots, envs):
realidx = numpy.where((abs(w.imag) < REAL_EIG_THRESHOLD)
& (w.real > self.positive_eig_threshold))[0]
# FIXME: Should the amplitudes be real? It also affects x2c-tdscf
return lib.linalg_helper._eigs_cmplx2real(w, v, realidx,
ensure_real)
self.converged, w, x1 = \
lib.davidson_nosym1(vind, x0, precond,
tol=self.conv_tol,
nroots=nstates, lindep=self.lindep,
max_cycle=self.max_cycle,
max_space=self.max_space, pick=pickeig,
verbose=log)
nocc = (self._scf.mo_occ > 0).sum()
nmo = self._scf.mo_occ.size
nvir = nmo - nocc
self.e = w
def norm_xy(z):
x, y = z.reshape(2, nocc, nvir)
norm = lib.norm(x)**2 - lib.norm(y)**2
norm = numpy.sqrt(1. / norm)
return x * norm, y * norm
self.xy = [norm_xy(z) for z in x1]
if self.chkfile:
lib.chkfile.save(self.chkfile, 'tddft/e', self.e)
lib.chkfile.save(self.chkfile, 'tddft/xy', self.xy)
log.timer('TDDFT', *cpu0)
self._finalize()
return self.e, self.xy
def _make_shared_2e(self):
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(self.stdout, self.verbose)
t1, t2, eris = self.t1, self.t2, self.eris
# 2 virtuals
self.Wovov = imd.Wovov(t1, t2, eris)
self.Wovvo = imd.Wovvo(t1, t2, eris)
self.Woovv = np.asarray(eris.ovov).transpose(0, 2, 1, 3)
log.timer('EOM-CCSD shared two-electron intermediates', *cput0)
def kernel(self, x0=None, nstates=None):
'''TDHF diagonalization with non-Hermitian eigenvalue solver
'''
cpu0 = (logger.process_clock(), logger.perf_counter())
self.check_sanity()
self.dump_flags()
if nstates is None:
nstates = self.nstates
else:
self.nstates = nstates
log = logger.Logger(self.stdout, self.verbose)
vind, hdiag = self.gen_vind(self._scf)
precond = self.get_precond(hdiag)
if x0 is None:
x0 = self.init_guess(self._scf, self.nstates)
# We only need positive eigenvalues
def pickeig(w, v, nroots, envs):
realidx = numpy.where((abs(w.imag) < REAL_EIG_THRESHOLD) &
(w.real > self.positive_eig_threshold))[0]
# If the complex eigenvalue has small imaginary part, both the
# real part and the imaginary part of the eigenvector can
# approximately be used as the "real" eigen solutions.
return lib.linalg_helper._eigs_cmplx2real(w, v, realidx,
real_eigenvectors=True)
self.converged, w, x1 = \
lib.davidson_nosym1(vind, x0, precond,
tol=self.conv_tol,
nroots=nstates, lindep=self.lindep,
max_cycle=self.max_cycle,
max_space=self.max_space, pick=pickeig,
verbose=log)
nocc = (self._scf.mo_occ>0).sum()
nmo = self._scf.mo_occ.size
nvir = nmo - nocc
self.e = w
def norm_xy(z):
x, y = z.reshape(2,nocc,nvir)
norm = lib.norm(x)**2 - lib.norm(y)**2
norm = numpy.sqrt(.5/norm) # normalize to 0.5 for alpha spin
return x*norm, y*norm
self.xy = [norm_xy(z) for z in x1]
if self.chkfile:
lib.chkfile.save(self.chkfile, 'tddft/e', self.e)
lib.chkfile.save(self.chkfile, 'tddft/xy', self.xy)
log.timer('TDDFT', *cpu0)
self._finalize()
return self.e, self.xy
def _make_qmo_eris_outcore(agf2, eri, coeffs):
''' Returns H5 dataset
'''
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(agf2.stdout, agf2.verbose)
nmo = eri.nmo
ci, cj, ca = coeffs
ni = ci.shape[1]
nj = cj.shape[1]
na = ca.shape[1]
npair = nmo * (nmo + 1) // 2
mask = get_frozen_mask(agf2)
frozen = np.sum(~mask)
# possible to have incore MO, outcore QMO
if getattr(eri, 'feri', None) is None:
eri.feri = lib.H5TmpFile()
elif 'qmo' in eri.feri:
del eri.feri['qmo']
eri.feri.create_dataset('qmo', (nmo - frozen, ni, nj, na), 'f8')
blksize = _agf2.get_blksize(agf2.max_memory, (nmo * npair, nj * na, npair),
(nmo * ni, nj * na))
blksize = min(nmo, max(BLKMIN, blksize))
log.debug1('blksize (ragf2._make_qmo_eris_outcore) = %d', blksize)
tril2sq = lib.square_mat_in_trilu_indices(nmo)
q1 = 0
for p0, p1 in lib.prange(0, nmo, blksize):
if not np.any(mask[p0:p1]):
# block is fully frozen
continue
inds = np.arange(p0, p1)[mask[p0:p1]]
q0, q1 = q1, q1 + len(inds)
idx = list(np.concatenate(tril2sq[inds]))
buf = eri.eri[idx] # (blk, nmo, npair)
buf = buf.reshape((q1 - q0) * nmo, -1) # (blk*nmo, npair)
jasym, nja, cja, sja = ao2mo.incore._conc_mos(cj, ca, compact=True)
buf = ao2mo._ao2mo.nr_e2(buf, cja, sja, 's2kl', 's1')
buf = buf.reshape(q1 - q0, nmo, nj, na)
buf = lib.einsum('xpja,pi->xija', buf, ci)
eri.feri['qmo'][q0:q1] = np.asarray(buf, order='C')
log.timer('QMO integral transformation', *cput0)
return eri.feri['qmo']
def _make_eris_outcore(mycc, mo_coeff=None):
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(mycc.stdout, mycc.verbose)
eris = _ChemistsERIs()
eris._common_init_(mycc, mo_coeff)
mol = mycc.mol
mo_coeff = eris.mo_coeff
nocc = eris.nocc
nao, nmo = mo_coeff.shape
nvir = nmo - nocc
eris.feri1 = lib.H5TmpFile()
eris.oooo = eris.feri1.create_dataset('oooo', (nocc,nocc,nocc,nocc), 'f8')
eris.ovoo = eris.feri1.create_dataset('ovoo', (nocc,nvir,nocc,nocc), 'f8', chunks=(nocc,1,nocc,nocc))
eris.ovov = eris.feri1.create_dataset('ovov', (nocc,nvir,nocc,nvir), 'f8', chunks=(nocc,1,nocc,nvir))
eris.ovvo = eris.feri1.create_dataset('ovvo', (nocc,nvir,nvir,nocc), 'f8', chunks=(nocc,1,nvir,nocc))
eris.ovvv = eris.feri1.create_dataset('ovvv', (nocc,nvir,nvir,nvir), 'f8')
eris.oovv = eris.feri1.create_dataset('oovv', (nocc,nocc,nvir,nvir), 'f8', chunks=(nocc,nocc,1,nvir))
eris.vvvv = eris.feri1.create_dataset('vvvv', (nvir,nvir,nvir,nvir), 'f8')
max_memory = max(MEMORYMIN, mycc.max_memory-lib.current_memory()[0])
ftmp = lib.H5TmpFile()
ao2mo.full(mol, mo_coeff, ftmp, max_memory=max_memory, verbose=log)
eri = ftmp['eri_mo']
nocc_pair = nocc*(nocc+1)//2
tril2sq = lib.square_mat_in_trilu_indices(nmo)
oo = eri[:nocc_pair]
eris.oooo[:] = ao2mo.restore(1, oo[:,:nocc_pair], nocc)
oovv = lib.take_2d(oo, tril2sq[:nocc,:nocc].ravel(), tril2sq[nocc:,nocc:].ravel())
eris.oovv[:] = oovv.reshape(nocc,nocc,nvir,nvir)
oo = oovv = None
tril2sq = lib.square_mat_in_trilu_indices(nmo)
blksize = min(nvir, max(BLKMIN, int(max_memory*1e6/8/nmo**3/2)))
for p0, p1 in lib.prange(0, nvir, blksize):
q0, q1 = p0+nocc, p1+nocc
off0 = q0*(q0+1)//2
off1 = q1*(q1+1)//2
buf = lib.unpack_tril(eri[off0:off1])
tmp = buf[ tril2sq[q0:q1,:nocc] - off0 ]
eris.ovoo[:,p0:p1] = tmp[:,:,:nocc,:nocc].transpose(1,0,2,3)
eris.ovvo[:,p0:p1] = tmp[:,:,nocc:,:nocc].transpose(1,0,2,3)
eris.ovov[:,p0:p1] = tmp[:,:,:nocc,nocc:].transpose(1,0,2,3)
eris.ovvv[:,p0:p1] = tmp[:,:,nocc:,nocc:].transpose(1,0,2,3)
tmp = buf[ tril2sq[q0:q1,nocc:q1] - off0 ]
eris.vvvv[p0:p1,:p1] = tmp[:,:,nocc:,nocc:]
if p0 > 0:
eris.vvvv[:p0,p0:p1] = tmp[:,:p0,nocc:,nocc:].transpose(1,0,2,3)
buf = tmp = None
log.timer('CCSD integral transformation', *cput0)
return eris
def get_vsap(ks, mol=None):
'''Superposition of atomic potentials
S. Lehtola, Assessment of initial guesses for self-consistent
field calculations. Superposition of Atomic Potentials: simple yet
efficient, J. Chem. Theory Comput. 15, 1593 (2019). DOI:
10.1021/acs.jctc.8b01089. arXiv:1810.11659.
This function evaluates the effective charge of a neutral atom,
given by exchange-only LDA on top of spherically symmetric
unrestricted Hartree-Fock calculations as described in
S. Lehtola, L. Visscher, E. Engel, Efficient implementation of the
superposition of atomic potentials initial guess for electronic
structure calculations in Gaussian basis sets, J. Chem. Phys., in
press (2020).
The potentials have been calculated for the ground-states of
spherically symmetric atoms at the non-relativistic level of theory
as described in
S. Lehtola, "Fully numerical calculations on atoms with fractional
occupations and range-separated exchange functionals", Phys. Rev. A
101, 012516 (2020). DOI: 10.1103/PhysRevA.101.012516
using accurate finite-element calculations as described in
S. Lehtola, "Fully numerical Hartree-Fock and density functional
calculations. I. Atoms", Int. J. Quantum Chem. e25945 (2019).
DOI: 10.1002/qua.25945
.. note::
This function will modify the input ks object.
Args:
ks : an instance of :class:`RKS`
XC functional are controlled by ks.xc attribute. Attribute
ks.grids might be initialized.
Returns:
matrix Vsap = Vnuc + J + Vxc.
'''
if mol is None: mol = ks.mol
t0 = (logger.process_clock(), logger.perf_counter())
if ks.grids.coords is None:
ks.grids.build(with_non0tab=True)
t0 = logger.timer(ks, 'setting up grids', *t0)
ni = ks._numint
max_memory = ks.max_memory - lib.current_memory()[0]
vsap = ni.nr_sap(mol, ks.grids, max_memory=max_memory)
return vsap
def para(magobj, gauge_orig=None, h1=None, s1=None, with_cphf=None):
'''Paramagnetic susceptibility tensor
Kwargs:
h1: (3,nmo,nocc) array
First order Fock matrix in MO basis.
s1: (3,nmo,nocc) array
First order overlap matrix in MO basis.
with_cphf : boolean or function(dm_mo) => v1_mo
If a boolean value is given, the value determines whether CPHF
equation will be solved or not. The induced potential will be
generated by the function gen_vind.
If a function is given, CPHF equation will be solved, and the
given function is used to compute induced potential
'''
log = logger.Logger(magobj.stdout, magobj.verbose)
cput1 = (logger.process_clock(), logger.perf_counter())
mol = magobj.mol
mf = magobj._scf
mo_energy = mf.mo_energy
mo_coeff = mf.mo_coeff
mo_occ = mf.mo_occ
occidx = mo_occ > 0
orbo = mo_coeff[:, occidx]
if h1 is None:
# Imaginary part of F10
dm0 = mf.make_rdm1(mo_coeff, mo_occ)
h1 = lib.einsum('xpq,pi,qj->xij', magobj.get_fock(dm0, gauge_orig),
mo_coeff.conj(), orbo)
if s1 is None:
# Imaginary part of S10
s1 = lib.einsum('xpq,pi,qj->xij', magobj.get_ovlp(mol, gauge_orig),
mo_coeff.conj(), orbo)
cput1 = log.timer('first order Fock matrix', *cput1)
with_cphf = magobj.cphf
mo1, mo_e1 = rhf_nmr.solve_mo1(magobj, mo_energy, mo_coeff, mo_occ, h1, s1,
with_cphf)
cput1 = logger.timer(magobj, 'solving mo1 eqn', *cput1)
mag_para = numpy.einsum('yji,xji->xy', mo1, h1)
mag_para -= numpy.einsum('yji,xji,i->xy', mo1, s1, mo_energy[occidx])
# + c.c.
mag_para = mag_para + mag_para.conj()
mag_para -= numpy.einsum('xij,yij->xy', s1[:, occidx], mo_e1)
# *2 for double occupancy.
mag_para *= 2
return -mag_para
def kernel(mycc,
eris=None,
t1=None,
t2=None,
l1=None,
l2=None,
max_cycle=50,
tol=1e-8,
verbose=logger.INFO,
fintermediates=None,
fupdate=None):
if eris is None: eris = mycc.ao2mo()
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.new_logger(mycc, verbose)
if t1 is None: t1 = mycc.t1
if t2 is None: t2 = mycc.t2
if l1 is None: l1 = t1
if l2 is None: l2 = t2
if fintermediates is None:
fintermediates = make_intermediates
if fupdate is None:
fupdate = update_lambda
imds = fintermediates(mycc, t1, t2, eris)
if isinstance(mycc.diis, lib.diis.DIIS):
adiis = mycc.diis
elif mycc.diis:
adiis = lib.diis.DIIS(mycc,
mycc.diis_file,
incore=mycc.incore_complete)
adiis.space = mycc.diis_space
else:
adiis = None
cput0 = log.timer('CCSD lambda initialization', *cput0)
conv = False
for istep in range(max_cycle):
l1new, l2new = fupdate(mycc, t1, t2, l1, l2, eris, imds)
normt = numpy.linalg.norm(
mycc.amplitudes_to_vector(l1new, l2new) -
mycc.amplitudes_to_vector(l1, l2))
l1, l2 = l1new, l2new
l1new = l2new = None
l1, l2 = mycc.run_diis(l1, l2, istep, normt, 0, adiis)
log.info('cycle = %d norm(lambda1,lambda2) = %.6g', istep + 1, normt)
cput0 = log.timer('CCSD iter', *cput0)
if normt < tol:
conv = True
break
return conv, l1, l2
def solve_mo1(sscobj, mo_energy=None, mo_coeff=None, mo_occ=None,
h1=None, s1=None, with_cphf=None):
cput1 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(sscobj.stdout, sscobj.verbose)
if mo_energy is None: mo_energy = sscobj._scf.mo_energy
if mo_coeff is None: mo_coeff = sscobj._scf.mo_coeff
if mo_occ is None: mo_occ = sscobj._scf.mo_occ
if with_cphf is None: with_cphf = sscobj.cphf
mol = sscobj.mol
if sscobj.mb.upper().startswith('ST'): # Sternheim approximation
nmo = mo_occ.size
mo_energy = mo_energy[nmo//2:]
mo_coeff = mo_coeff[:,nmo//2:]
mo_occ = mo_occ[nmo//2:]
if h1 is None:
atmlst = sorted(set([j for i,j in sscobj.nuc_pair]))
h1 = numpy.asarray(make_h1(mol, mo_coeff, mo_occ, atmlst))
if with_cphf:
if callable(with_cphf):
vind = with_cphf
else:
vind = gen_vind(sscobj._scf, mo_coeff, mo_occ)
mo1, mo_e1 = cphf.solve(vind, mo_energy, mo_occ, h1, None,
sscobj.max_cycle_cphf, sscobj.conv_tol,
verbose=log)
else:
e_ai = lib.direct_sum('i-a->ai', mo_energy[mo_occ>0], mo_energy[mo_occ==0])
mo1 = h1 / e_ai
mo_e1 = None
# Calculate RMB with approximation
# |MO1> = Z_RMB |i> + |p> bar{C}_{pi}^1 ~= |p> C_{pi}^1
# bar{C}_{pi}^1 ~= C_{pi}^1 - <p|Z_RMB|i>
if sscobj.mb.upper() == 'RMB':
orbo = mo_coeff[:,mo_occ> 0]
orbv = mo_coeff[:,mo_occ==0]
n4c = mo_coeff.shape[0]
n2c = n4c // 2
c = lib.param.LIGHT_SPEED
orbvS_T = orbv[n2c:].conj().T
for ia in atmlst:
mol.set_rinv_origin(mol.atom_coord(ia))
a01int = mol.intor('int1e_sa01sp_spinor', 3)
for k in range(3):
s1 = orbvS_T.dot(a01int[k].conj().T).dot(orbo[n2c:])
mo1[ia*3+k] -= s1 * (.25/c**2)
logger.timer(sscobj, 'solving mo1 eqn', *cput1)
return mo1, mo_e1
def init_amps(self, eris):
time0 = logger.process_clock(), logger.perf_counter()
mo_e = eris.fock.diagonal()
nocc = self.nocc
eia = mo_e[:nocc, None] - mo_e[None, nocc:]
eijab = lib.direct_sum('ia,jb->ijab', eia, eia)
t1 = eris.fock[:nocc, nocc:] / eia
eris_oovv = np.array(eris.oovv)
t2 = eris_oovv / eijab
self.emp2 = 0.25 * einsum('ijab,ijab', t2, eris_oovv.conj()).real
logger.info(self, 'Init t2, MP2 energy = %.15g', self.emp2)
logger.timer(self, 'init mp2', *time0)
return self.emp2, t1, t2
def _make_mo_eris_incore(agf2, mo_coeff=None):
''' Returns _ChemistsERIs
'''
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(agf2.stdout, agf2.verbose)
eris = _ChemistsERIs()
eris._common_init_(agf2, mo_coeff)
with_df = agf2.with_df
moa, mob = eris.mo_coeff
nmoa, nmob = moa.shape[1], mob.shape[1]
npaira, npairb = nmoa * (nmoa + 1) // 2, nmob * (nmob + 1) // 2
naux = with_df.get_naoaux()
qxy_a = np.zeros((naux, npaira))
qxy_b = np.zeros((naux, npairb))
moa = np.asarray(moa, order='F')
mob = np.asarray(mob, order='F')
sija = (0, nmoa, 0, nmoa)
sijb = (0, nmob, 0, nmob)
sym = dict(aosym='s2', mosym='s2')
for p0, p1 in with_df.prange():
eri0 = with_df._cderi[p0:p1]
qxy_a[p0:p1] = ao2mo._ao2mo.nr_e2(eri0,
moa,
sija,
out=qxy_a[p0:p1],
**sym)
qxy_b[p0:p1] = ao2mo._ao2mo.nr_e2(eri0,
mob,
sijb,
out=qxy_b[p0:p1],
**sym)
mpi_helper.barrier()
mpi_helper.allreduce_safe_inplace(qxy_a)
mpi_helper.allreduce_safe_inplace(qxy_b)
eris.eri_a = qxy_a
eris.eri_b = qxy_b
eris.eri_aa = (eris.eri_a, eris.eri_a)
eris.eri_ab = (eris.eri_a, eris.eri_b)
eris.eri_ba = (eris.eri_b, eris.eri_a)
eris.eri_bb = (eris.eri_b, eris.eri_b)
eris.eri = (eris.eri_a, eris.eri_b)
log.timer('MO integral transformation', *cput0)
return eris
def grad_elec(mf_grad,
mo_energy=None,
mo_coeff=None,
mo_occ=None,
atmlst=None):
mf = mf_grad.base
mol = mf_grad.mol
if mo_energy is None: mo_energy = mf.mo_energy
if mo_occ is None: mo_occ = mf.mo_occ
if mo_coeff is None: mo_coeff = mf.mo_coeff
log = logger.Logger(mf_grad.stdout, mf_grad.verbose)
hcore_deriv = mf_grad.hcore_generator(mol)
s1 = mf_grad.get_ovlp(mol)
dm0 = mf.make_rdm1(mf.mo_coeff, mf.mo_occ)
n2c = dm0.shape[0] // 2
t0 = (logger.process_clock(), logger.perf_counter())
log.debug('Compute Gradients of NR Hartree-Fock Coulomb repulsion')
vhf = mf_grad.get_veff(mol, dm0)
log.timer('gradients of 2e part', *t0)
dme0 = mf_grad.make_rdm1e(mf.mo_energy, mf.mo_coeff, mf.mo_occ)
if atmlst is None:
atmlst = range(mol.natm)
aoslices = mol.aoslice_2c_by_atom()
de = numpy.zeros((len(atmlst), 3))
for k, ia in enumerate(atmlst):
shl0, shl1, p0, p1 = aoslices[ia]
h1ao = hcore_deriv(ia)
de[k] += numpy.einsum('xij,ji->x', h1ao, dm0).real
# large components
de[k] += (
numpy.einsum('xij,ji->x', vhf[:, p0:p1], dm0[:, p0:p1]) +
numpy.einsum('xji,ji->x', vhf[:, p0:p1].conj(), dm0[p0:p1])).real
de[k] -= (
numpy.einsum('xij,ji->x', s1[:, p0:p1], dme0[:, p0:p1]) +
numpy.einsum('xji,ji->x', s1[:, p0:p1].conj(), dme0[p0:p1])).real
# small components
p0 += n2c
p1 += n2c
de[k] += (
numpy.einsum('xij,ji->x', vhf[:, p0:p1], dm0[:, p0:p1]) +
numpy.einsum('xji,ji->x', vhf[:, p0:p1].conj(), dm0[p0:p1])).real
de[k] -= (
numpy.einsum('xij,ji->x', s1[:, p0:p1], dme0[:, p0:p1]) +
numpy.einsum('xji,ji->x', s1[:, p0:p1].conj(), dme0[p0:p1])).real
log.debug('gradients of electronic part')
log.debug(str(de))
return de
def get_jk(self, cell=None, dm=None, hermi=1, kpt=None, kpts_band=None,
with_j=True, with_k=True, omega=None, **kwargs):
r'''Get Coulomb (J) and exchange (K) following :func:`scf.hf.RHF.get_jk_`.
for particular k-point (kpt).
When kpts_band is given, the J, K matrices on kpts_band are evaluated.
J_{pq} = \sum_{rs} (pq|rs) dm[s,r]
K_{pq} = \sum_{rs} (pr|sq) dm[r,s]
where r,s are orbitals on kpt. p and q are orbitals on kpts_band
if kpts_band is given otherwise p and q are orbitals on kpt.
'''
if cell is None: cell = self.cell
if dm is None: dm = self.make_rdm1()
if kpt is None: kpt = self.kpt
cpu0 = (logger.process_clock(), logger.perf_counter())
dm = np.asarray(dm)
nao = dm.shape[-1]
if (not omega and kpts_band is None and
# TODO: generate AO integrals with rsjk algorithm
not self.rsjk and
(self.exxdiv == 'ewald' or not self.exxdiv) and
(self._eri is not None or cell.incore_anyway or
(not self.direct_scf and self._is_mem_enough()))):
if self._eri is None:
logger.debug(self, 'Building PBC AO integrals incore')
self._eri = self.with_df.get_ao_eri(kpt, compact=True)
vj, vk = mol_hf.dot_eri_dm(self._eri, dm, hermi, with_j, with_k)
if with_k and self.exxdiv == 'ewald':
from pyscf.pbc.df.df_jk import _ewald_exxdiv_for_G0
# G=0 is not inculded in the ._eri integrals
_ewald_exxdiv_for_G0(self.cell, kpt, dm.reshape(-1,nao,nao),
vk.reshape(-1,nao,nao))
elif self.rsjk:
vj, vk = self.rsjk.get_jk(dm.reshape(-1,nao,nao), hermi, kpt, kpts_band,
with_j, with_k, omega, exxdiv=self.exxdiv)
else:
vj, vk = self.with_df.get_jk(dm.reshape(-1,nao,nao), hermi, kpt, kpts_band,
with_j, with_k, omega, exxdiv=self.exxdiv)
if with_j:
vj = _format_jks(vj, dm, kpts_band)
if with_k:
vk = _format_jks(vk, dm, kpts_band)
logger.timer(self, 'vj and vk', *cpu0)
return vj, vk
def scf(self, dm0=None):
cput0 = (logger.process_clock(), logger.perf_counter())
self.build()
self.dump_flags()
self.converged, self.e_tot, \
self.mo_energy, self.mo_coeff, self.mo_occ \
= kernel(self, self.conv_tol, self.conv_tol_grad,
dm0=dm0, callback=self.callback,
conv_check=self.conv_check)
logger.timer(self, 'SCF', *cput0)
self._finalize()
return self.e_tot
def transform_integrals_df(myadc):
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(myadc.stdout, myadc.verbose)
mo_coeff = np.asarray(myadc.mo_coeff, order='F')
nocc = myadc._nocc
nao, nmo = mo_coeff.shape
nvir = myadc._nmo - myadc._nocc
with_df = myadc.with_df
naux = with_df.get_naoaux()
eris = lambda: None
eris.vvvv = None
eris.ovvv = None
Loo = np.empty((naux,nocc,nocc))
Lvo = np.empty((naux,nvir,nocc))
eris.Lvv = np.empty((naux,nvir,nvir))
eris.Lov = np.empty((naux,nocc,nvir))
ijslice = (0, nmo, 0, nmo)
Lpq = None
p1 = 0
for eri1 in with_df.loop():
Lpq = ao2mo._ao2mo.nr_e2(eri1, mo_coeff, ijslice, aosym='s2', out=Lpq).reshape(-1,nmo,nmo)
p0, p1 = p1, p1 + Lpq.shape[0]
Loo[p0:p1] = Lpq[:,:nocc,:nocc]
#Lov[p0:p1] = Lpq[:,:nocc,nocc:]
eris.Lov[p0:p1] = Lpq[:,:nocc,nocc:]
Lvo[p0:p1] = Lpq[:,nocc:,:nocc]
eris.Lvv[p0:p1] = Lpq[:,nocc:,nocc:]
Loo = Loo.reshape(naux,nocc*nocc)
eris.Lov = eris.Lov.reshape(naux,nocc*nvir)
Lvo = Lvo.reshape(naux,nocc*nvir)
eris.Lvv = eris.Lvv.reshape(naux,nvir*nvir)
eris.feri1 = lib.H5TmpFile()
eris.oooo = eris.feri1.create_dataset('oooo', (nocc,nocc,nocc,nocc), 'f8')
eris.oovv = eris.feri1.create_dataset('oovv', (nocc,nocc,nvir,nvir), 'f8', chunks=(nocc,nocc,1,nvir))
eris.ovoo = eris.feri1.create_dataset('ovoo', (nocc,nvir,nocc,nocc), 'f8', chunks=(nocc,1,nocc,nocc))
eris.ovvo = eris.feri1.create_dataset('ovvo', (nocc,nvir,nvir,nocc), 'f8', chunks=(nocc,1,nvir,nocc))
eris.oooo[:] = lib.ddot(Loo.T, Loo).reshape(nocc,nocc,nocc,nocc)
eris.ovoo[:] = lib.ddot(eris.Lov.T, Loo).reshape(nocc,nvir,nocc,nocc)
eris.oovv[:] = lib.ddot(Loo.T, eris.Lvv).reshape(nocc,nocc,nvir,nvir)
eris.ovvo[:] = lib.ddot(eris.Lov.T, Lvo).reshape(nocc,nvir,nvir,nocc)
log.timer('DF-ADC integral transformation', *cput0)
return eris
def kernel(self, x0=None, nstates=None):
'''TDA diagonalization solver
'''
cpu0 = (logger.process_clock(), logger.perf_counter())
self.check_sanity()
self.dump_flags()
if nstates is None:
nstates = self.nstates
else:
self.nstates = nstates
log = logger.Logger(self.stdout, self.verbose)
vind, hdiag = self.gen_vind(self._scf)
precond = self.get_precond(hdiag)
if x0 is None:
x0 = self.init_guess(self._scf, self.nstates)
def pickeig(w, v, nroots, envs):
idx = numpy.where(w > POSTIVE_EIG_THRESHOLD)[0]
return w[idx], v[:, idx], idx
self.converged, self.e, x1 = \
lib.davidson1(vind, x0, precond,
tol=self.conv_tol,
nroots=nstates, lindep=self.lindep,
max_cycle=self.max_cycle,
max_space=self.max_space, pick=pickeig,
verbose=log)
nmo = self._scf.mo_occ[0].size
nocca = (self._scf.mo_occ[0] > 0).sum()
noccb = (self._scf.mo_occ[1] > 0).sum()
nvira = nmo - nocca
nvirb = nmo - noccb
self.xy = [
(
(
xi[:nocca * nvira].reshape(nocca, nvira), # X_alpha
xi[nocca * nvira:].reshape(noccb, nvirb)), # X_beta
(0, 0)) # (Y_alpha, Y_beta)
for xi in x1
]
if self.chkfile:
lib.chkfile.save(self.chkfile, 'tddft/e', self.e)
lib.chkfile.save(self.chkfile, 'tddft/xy', self.xy)
log.timer('TDA', *cpu0)
self._finalize()
return self.e, self.xy
def _gen_contract_aaa(t1T, t2T, vooo, fock, mo_energy, orbsym, log):
nvir, nocc = t1T.shape
mo_energy = numpy.asarray(mo_energy, order='C')
fvo = fock[nocc:, :nocc].copy()
cpu2 = [logger.process_clock(), logger.perf_counter()]
orbsym = numpy.hstack(
(numpy.sort(orbsym[:nocc]), numpy.sort(orbsym[nocc:])))
o_ir_loc = numpy.append(
0, numpy.cumsum(numpy.bincount(orbsym[:nocc], minlength=8)))
v_ir_loc = numpy.append(
0, numpy.cumsum(numpy.bincount(orbsym[nocc:], minlength=8)))
o_sym = orbsym[:nocc]
oo_sym = (o_sym[:, None] ^ o_sym).ravel()
oo_ir_loc = numpy.append(0,
numpy.cumsum(numpy.bincount(oo_sym, minlength=8)))
nirrep = max(oo_sym) + 1
orbsym = orbsym.astype(numpy.int32)
o_ir_loc = o_ir_loc.astype(numpy.int32)
v_ir_loc = v_ir_loc.astype(numpy.int32)
oo_ir_loc = oo_ir_loc.astype(numpy.int32)
dtype = numpy.result_type(t2T.dtype, vooo.dtype, fock.dtype)
if dtype == numpy.complex:
drv = _ccsd.libcc.CCuccsd_t_zaaa
else:
drv = _ccsd.libcc.CCuccsd_t_aaa
def contract(et_sum, a0, a1, b0, b1, cache):
cache_row_a, cache_col_a, cache_row_b, cache_col_b = cache
drv(et_sum.ctypes.data_as(ctypes.c_void_p),
mo_energy.ctypes.data_as(ctypes.c_void_p),
t1T.ctypes.data_as(ctypes.c_void_p),
t2T.ctypes.data_as(ctypes.c_void_p),
vooo.ctypes.data_as(ctypes.c_void_p),
fvo.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(nocc),
ctypes.c_int(nvir), ctypes.c_int(a0), ctypes.c_int(a1),
ctypes.c_int(b0), ctypes.c_int(b1), ctypes.c_int(nirrep),
o_ir_loc.ctypes.data_as(ctypes.c_void_p),
v_ir_loc.ctypes.data_as(ctypes.c_void_p),
oo_ir_loc.ctypes.data_as(ctypes.c_void_p),
orbsym.ctypes.data_as(ctypes.c_void_p),
cache_row_a.ctypes.data_as(ctypes.c_void_p),
cache_col_a.ctypes.data_as(ctypes.c_void_p),
cache_row_b.ctypes.data_as(ctypes.c_void_p),
cache_col_b.ctypes.data_as(ctypes.c_void_p))
cpu2[:] = log.timer_debug1('contract %d:%d,%d:%d' % (a0, a1, b0, b1),
*cpu2)
return contract
def get_jk(self, cell=None, dm_kpts=None, hermi=1, kpts=None, kpts_band=None,
with_j=True, with_k=True, omega=None, **kwargs):
if cell is None: cell = self.cell
if kpts is None: kpts = self.kpts
if dm_kpts is None: dm_kpts = self.make_rdm1()
cpu0 = (logger.process_clock(), logger.perf_counter())
if self.rsjk:
vj, vk = self.rsjk.get_jk(dm_kpts, hermi, kpts, kpts_band,
with_j, with_k, omega, self.exxdiv)
else:
vj, vk = self.with_df.get_jk(dm_kpts, hermi, kpts, kpts_band,
with_j, with_k, omega, self.exxdiv)
logger.timer(self, 'vj and vk', *cpu0)
return vj, vk
def _make_shared(self):
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(self.cc.stdout, self.cc.verbose)
t1, t2, eris = self.cc.t1, self.cc.t2, self.cc.eris
self.Foo = imd.Foo(t1, t2, eris)
self.Fvv = imd.Fvv(t1, t2, eris)
self.Fov = imd.Fov(t1, t2, eris)
# 2 virtuals
self.Wovvo = imd.Wovvo(t1, t2, eris)
self.Woovv = eris.oovv
log.timer('EOM-CCSD shared intermediates', *cput0)
def grad_elec(mf_grad,
mo_energy=None,
mo_coeff=None,
mo_occ=None,
atmlst=None):
'''
Electronic part of UHF/UKS gradients
Args:
mf_grad : grad.uhf.Gradients or grad.uks.Gradients object
'''
mf = mf_grad.base
mol = mf_grad.mol
if mo_energy is None: mo_energy = mf.mo_energy
if mo_occ is None: mo_occ = mf.mo_occ
if mo_coeff is None: mo_coeff = mf.mo_coeff
log = logger.Logger(mf_grad.stdout, mf_grad.verbose)
hcore_deriv = mf_grad.hcore_generator(mol)
s1 = mf_grad.get_ovlp(mol)
dm0 = mf.make_rdm1(mo_coeff, mo_occ)
t0 = (logger.process_clock(), logger.perf_counter())
log.debug('Computing Gradients of NR-UHF Coulomb repulsion')
vhf = mf_grad.get_veff(mol, dm0)
log.timer('gradients of 2e part', *t0)
dme0 = mf_grad.make_rdm1e(mo_energy, mo_coeff, mo_occ)
dm0_sf = dm0[0] + dm0[1]
dme0_sf = dme0[0] + dme0[1]
if atmlst is None:
atmlst = range(mol.natm)
aoslices = mol.aoslice_by_atom()
de = numpy.zeros((len(atmlst), 3))
for k, ia in enumerate(atmlst):
shl0, shl1, p0, p1 = aoslices[ia]
h1ao = hcore_deriv(ia)
de[k] += numpy.einsum('xij,ij->x', h1ao, dm0_sf)
# s1, vhf are \nabla <i|h|j>, the nuclear gradients = -\nabla
de[k] += numpy.einsum('sxij,sij->x', vhf[:, :, p0:p1], dm0[:,
p0:p1]) * 2
de[k] -= numpy.einsum('xij,ij->x', s1[:, p0:p1], dme0_sf[p0:p1]) * 2
de[k] += mf_grad.extra_force(ia, locals())
if log.verbose >= logger.DEBUG:
log.debug('gradients of electronic part')
rhf_grad._write(log, mol, de, atmlst)
return de
def _make_eris(mp, mo_coeff=None, ao2mofn=None, verbose=None):
log = logger.new_logger(mp, verbose)
time0 = (logger.process_clock(), logger.perf_counter())
eris = _ChemistsERIs()
eris._common_init_(mp, mo_coeff)
mo_coeff = eris.mo_coeff
nocc = mp.nocc
nmo = mp.nmo
nvir = nmo - nocc
mem_incore, mem_outcore, mem_basic = _mem_usage(nocc, nvir)
mem_now = lib.current_memory()[0]
max_memory = max(0, mp.max_memory - mem_now)
if max_memory < mem_basic:
log.warn(
'Not enough memory for integral transformation. '
'Available mem %s MB, required mem %s MB', max_memory, mem_basic)
co = numpy.asarray(mo_coeff[:, :nocc], order='F')
cv = numpy.asarray(mo_coeff[:, nocc:], order='F')
if (mp.mol.incore_anyway
or (mp._scf._eri is not None and mem_incore < max_memory)):
log.debug('transform (ia|jb) incore')
if callable(ao2mofn):
eris.ovov = ao2mofn(
(co, cv, co, cv)).reshape(nocc * nvir, nocc * nvir)
else:
eris.ovov = ao2mo.general(mp._scf._eri, (co, cv, co, cv))
elif getattr(mp._scf, 'with_df', None):
# To handle the PBC or custom 2-electron with 3-index tensor.
# Call dfmp2.MP2 for efficient DF-MP2 implementation.
log.warn('DF-HF is found. (ia|jb) is computed based on the DF '
'3-tensor integrals.\n'
'You can switch to dfmp2.MP2 for better performance')
log.debug('transform (ia|jb) with_df')
eris.ovov = mp._scf.with_df.ao2mo((co, cv, co, cv))
else:
log.debug('transform (ia|jb) outcore')
eris.feri = lib.H5TmpFile()
#ao2mo.outcore.general(mp.mol, (co,cv,co,cv), eris.feri,
# max_memory=max_memory, verbose=log)
#eris.ovov = eris.feri['eri_mo']
eris.ovov = _ao2mo_ovov(mp, co, cv, eris.feri, max(2000, max_memory),
log)
log.timer('Integral transformation', *time0)
return eris
def _make_shared(self):
cput0 = (logger.process_clock(), logger.perf_counter())
t1, t2, eris = self.t1, self.t2, self.eris
self.Foo = imd.Foo(t1, t2, eris)
self.Fvv = imd.Fvv(t1, t2, eris)
self.Fov = imd.Fov(t1, t2, eris)
# 2 virtuals
self.Wovvo = imd.Wovvo(t1, t2, eris)
self.Woovv = eris.oovv
self._made_shared = True
logger.timer_debug1(self, 'EOM-CCSD shared intermediates', *cput0)
return self
def grad_elec(mf_grad,
mo_energy=None,
mo_coeff=None,
mo_occ=None,
atmlst=None):
mf = mf_grad.base
cell = mf_grad.cell
kpts = mf.kpts
nkpts = len(kpts)
if mo_energy is None: mo_energy = mf.mo_energy
if mo_occ is None: mo_occ = mf.mo_occ
if mo_coeff is None: mo_coeff = mf.mo_coeff
if atmlst is None: atmlst = range(cell.natm)
log = logger.Logger(mf_grad.stdout, mf_grad.verbose)
hcore_deriv = mf_grad.hcore_generator(cell, kpts)
s1 = mf_grad.get_ovlp(cell, kpts)
dm0 = mf.make_rdm1(mo_coeff, mo_occ)
t0 = (logger.process_clock(), logger.perf_counter())
log.debug('Computing Gradients of NR-UHF Coulomb repulsion')
vhf = mf_grad.get_veff(dm0, kpts)
log.timer('gradients of 2e part', *t0)
dme0 = mf_grad.make_rdm1e(mo_energy, mo_coeff, mo_occ)
dm0_sf = dm0[0] + dm0[1]
dme0_sf = dme0[0] + dme0[1]
if atmlst is None:
atmlst = range(cell.natm)
aoslices = cell.aoslice_by_atom()
de = np.zeros((len(atmlst), 3))
for k, ia in enumerate(atmlst):
shl0, shl1, p0, p1 = aoslices[ia]
h1ao = hcore_deriv(ia)
de[k] += np.einsum('xkij,kji->x', h1ao, dm0_sf).real
de[k] += np.einsum('xskij,skji->x', vhf[:, :, :, p0:p1],
dm0[:, :, :, p0:p1]).real * 2
de[k] -= np.einsum('kxij,kji->x', s1[:, :, p0:p1],
dme0_sf[:, :, p0:p1]).real * 2
de[k] /= nkpts
de[k] += mf_grad.extra_force(ia, locals())
if log.verbose > logger.DEBUG:
log.debug('gradients of electronic part')
mf_grad._write(log, cell, de, atmlst)
return de
def make_t3p2_ea(self, cc):
cput0 = (logger.process_clock(), logger.perf_counter())
t1, t2, eris = cc.t1, cc.t2, self.eris
delta_E_corr, pt1, pt2, Wovoo, Wvvvo = \
imd.get_t3p2_imds_slow(cc, t1, t2, eris)
self.t1 = pt1
self.t2 = pt2
self._made_shared = False # Force update
self.make_ea() # Make after t1/t2 updated
self.Wvvvo = self.Wvvvo + Wvvvo
self.made_ea_imds = True
logger.timer_debug1(self, 'EOM-CCSD(T)a EA intermediates', *cput0)
return self
def make_ea(self):
if not self._made_shared:
self._make_shared()
cput0 = (logger.process_clock(), logger.perf_counter())
t1, t2, eris = self.t1, self.t2, self.eris
# 3 or 4 virtuals
self.Wvovv = imd.Wvovv(t1, t2, eris)
self.Wvvvv = imd.Wvvvv(t1, t2, eris)
self.Wvvvo = imd.Wvvvo(t1, t2, eris, self.Wvvvv)
self.made_ea_imds = True
logger.timer_debug1(self, 'EOM-CCSD EA intermediates', *cput0)
return self