def response_dm1(cc, t1, t2, l1, l2, eris=None, IX=None):
from pyscf.grad import cphf
if eris is None:
# Note eris are in Chemist's notation
eris = ccsd._ERIS(cc)
if IX is None:
Ioo, Ivv, Ivo, Xvo = IX_intermediates(cc, t1, t2, l1, l2, eris)
else:
Ioo, Ivv, Ivo, Xvo = IX
nocc, nvir = t1.shape
nmo = nocc + nvir
def fvind(x):
x = x.reshape(Xvo.shape)
if eris is None:
mo_coeff = cc.mo_coeff
dm = reduce(numpy.dot, (mo_coeff[:,nocc:], x, mo_coeff[:,:nocc].T))
v = reduce(numpy.dot, (mo_coeff[:,nocc:].T, cc._scf.get_veff(mol, dm),
mo_coeff[:,:nocc]))
else:
v = numpy.einsum('iajb,bj->ai', eris.ovov, x) * 4
v -= numpy.einsum('jiab,bj->ai', eris.oovv, x)
v -= numpy.einsum('ibja,bj->ai', eris.ovov, x)
return v
mo_energy = eris.fock.diagonal()
mo_occ = numpy.zeros_like(mo_energy)
mo_occ[:nocc] = 2
dvo = cphf.solve(fvind, mo_energy, mo_occ, Xvo, max_cycle=30)[0]
dm1 = numpy.zeros((nmo,nmo))
dm1[nocc:,:nocc] = dvo
dm1[:nocc,nocc:] = dvo.T
return dm1
def response_dm1(mycc, t1, t2, l1, l2, eris=None, IX=None, max_memory=2000):
if eris is None:
# Note eris are in Chemist's notation
eris = ccsd._ERIS(mycc)
if IX is None:
Ioo, Ivv, Ivo, Xvo = IX_intermediates(mycc, t1, t2, l1, l2, eris,
max_memory=2000)
else:
Ioo, Ivv, Ivo, Xvo = IX
nocc, nvir = t1.shape
nmo = nocc + nvir
max_memory = max_memory - lib.current_memory()[0]
blksize = max(ccsd.BLKMIN, int(max_memory*1e6/8/(nocc*nvir**2)))
def fvind(x):
x = x.reshape(Xvo.shape)
if eris is None:
mo_coeff = mycc.mo_coeff
dm = reduce(numpy.dot, (mo_coeff[:,nocc:], x, mo_coeff[:,:nocc].T))
dm = (dm + dm.T) * 2
v = reduce(numpy.dot, (mo_coeff[:,nocc:].T, mycc._scf.get_veff(mol, dm),
mo_coeff[:,:nocc]))
else:
v = numpy.zeros((nocc,nvir))
for p0, p1 in prange(0, nocc, blksize):
eris_ovov = _cp(eris.ovov[p0:p1])
v[p0:p1] += numpy.einsum('iajb,bj->ia', eris_ovov, x) * 4
v[p0:p1] -= numpy.einsum('ibja,bj->ia', eris_ovov, x)
eris_ovov = None
v -= numpy.einsum('jiab,bj->ia', _cp(eris.oovv[p0:p1]), x[:,p0:p1])
return v.T
mo_energy = eris.fock.diagonal()
mo_occ = numpy.zeros_like(mo_energy)
mo_occ[:nocc] = 2
dvo = cphf.solve(fvind, mo_energy, mo_occ, Xvo, max_cycle=30)[0]
dm1 = numpy.zeros((nmo,nmo))
dm1[nocc:,:nocc] = dvo
dm1[:nocc,nocc:] = dvo.T
return dm1
def solve_mo1(self, mo_energy=None, mo_occ=None, h1=None, s1=None):
cput1 = (time.clock(), time.time())
log = logger.Logger(self.stdout, self.verbose)
if mo_energy is None: mo_energy = self._scf.mo_energy
if mo_occ is None: mo_occ = self._scf.mo_occ
mol = self.mol
if h1 is None:
mo_coeff = self._scf.mo_coeff
dm0 = self._scf.make_rdm1(mo_coeff, mo_occ)
h1 = _mat_ao2mo(self.make_h10(mol, dm0), mo_coeff, mo_occ)
if s1 is None:
s1 = _mat_ao2mo(self.make_s10(mol), mo_coeff, mo_occ)
cput1 = log.timer('first order Fock matrix', *cput1)
if self.cphf:
mo10, mo_e10 = cphf.solve(self._vind, mo_energy, mo_occ, h1, s1,
self.max_cycle_cphf, self.conv_tol,
verbose=log)
else:
mo10, mo_e10 = solve_mo1(mo_energy, mo_occ, h1, s1)
logger.timer(self, 'solving mo1 eqn', *cput1)
return mo10, mo_e10
