def spin_square(self, fcivec, norb, nelec):
from pyscf.fci import spin_op
if self.nroots == 1:
return spin_op.spin_square0(fcivec, norb, nelec)
else:
ss = [spin_op.spin_square0(c, norb, nelec) for c in fcivec]
return [x[0] for x in ss], [x[1] for x in ss]
def print_line (c, ne):
try:
ss, smult = spin_square0 (c, norb, ne)
hc = contract_2e (eri, c, norb, ne)
chc = c.conj ().ravel ().dot (hc.ravel ())
except AssertionError as e:
assert (any ([n<0 for n in ne]))
ss, smult, chc = (0.0, 1.0, 0.0)
cc = linalg.norm (c)
ndeta, ndetb = c.shape
print (" {:>6d} {:>6d} {:>5d} {:>5d} {:5.3f} {:13.9f} {:5.3f} {:5.3f}".format (ne[0], ne[1], ndeta, ndetb, cc, chc, ss, smult))
def test_spin_square(self):
norb, nelec = 10, 4
strs = cistring.make_strings(range(norb), nelec)
numpy.random.seed(11)
mask = numpy.random.random(len(strs)) > .6
strsa = strs[mask]
mask = numpy.random.random(len(strs)) > .7
strsb = strs[mask]
ci_strs = (strsa, strsb)
ci_coeff = selected_ci._as_SCIvector(numpy.random.random((len(strsa),len(strsb))), ci_strs)
ci0 = selected_ci.to_fci(ci_coeff, norb, (nelec,nelec))
ss0 = selected_ci.spin_square(ci_coeff, norb, (nelec,nelec))
ss1 = spin_op.spin_square0(ci0, norb, (nelec,nelec))
self.assertAlmostEqual(ss0[0], ss1[0], 9)
def spin_square(self, fcivec, norb, nelec):
nelec = _unpack_nelec(nelec, self.spin)
return spin_op.spin_square0(fcivec, norb, nelec)
def spin_square(self, fcivec, norb, nelec):
nelec = _unpack_nelec(nelec, self.spin)
return spin_op.spin_square0(fcivec, norb, nelec)
def get_cc_chc_smult (eri, c, norb, ne):
cc = c.conj ().ravel ().dot (c.ravel ())
chc = c.conj ().ravel ().dot (contract_2e (eri, c, norb, ne).ravel ())
ss, smult = spin_square0 (c, norb, ne)
return cc, chc, smult
def debug_lagrange(self,
Lvec,
bvec,
Aop,
Adiag,
iroot=None,
mo=None,
ci=None,
**kwargs):
if iroot is None: iroot = self.iroot
if mo is None: mo = self.base.mo_coeff
if ci is None: ci = self.base.ci
lib.logger.info(
self,
'{} gradient: iroot = {}'.format(self.base.__class__.__name__,
iroot))
ngorb = self.ngorb
nci = self.nci
nroots = self.nroots
ndet = nci // nroots
ncore = self.base.ncore
ncas = self.base.ncas
nelecas = self.base.nelecas
nocc = ncore + ncas
nlag = self.nlag
ci = np.asarray(self.base.ci).reshape(nroots, -1)
err = Aop(Lvec) + bvec
eorb = self.base.unpack_uniq_var(err[:ngorb])
eci = err[ngorb:].reshape(nroots, -1)
borb = self.base.unpack_uniq_var(bvec[:ngorb])
bci = bvec[ngorb:].reshape(nroots, -1)
Lorb = self.base.unpack_uniq_var(Lvec[:ngorb])
Lci = Lvec[ngorb:].reshape(nroots, ndet)
Aci = Adiag[ngorb:].reshape(nroots, ndet)
Lci_ci_ovlp = (
np.asarray(ci).reshape(nroots, -1).conjugate() @ Lci.T).T
Lci_Lci_ovlp = (Lci.conjugate() @ Lci.T).T
eci_ci_ovlp = (
np.asarray(ci).reshape(nroots, -1).conjugate() @ eci.T).T
bci_ci_ovlp = (
np.asarray(ci).reshape(nroots, -1).conjugate() @ bci.T).T
ci_ci_ovlp = ci.conjugate() @ ci.T
lib.logger.debug(
self,
"{} gradient RHS, inactive-active orbital rotations:\n{}".format(
self.base.__class__.__name__, borb[:ncore, ncore:nocc]))
lib.logger.debug(
self,
"{} gradient RHS, inactive-external orbital rotations:\n{}".format(
self.base.__class__.__name__, borb[:ncore, nocc:]))
lib.logger.debug(
self,
"{} gradient RHS, active-external orbital rotations:\n{}".format(
self.base.__class__.__name__, borb[ncore:nocc, nocc:]))
lib.logger.debug(
self,
"{} gradient residual, inactive-active orbital rotations:\n{}".
format(self.base.__class__.__name__, eorb[:ncore, ncore:nocc]))
lib.logger.debug(
self,
"{} gradient residual, inactive-external orbital rotations:\n{}".
format(self.base.__class__.__name__, eorb[:ncore, nocc:]))
lib.logger.debug(
self,
"{} gradient residual, active-external orbital rotations:\n{}".
format(self.base.__class__.__name__, eorb[ncore:nocc, nocc:]))
lib.logger.debug(
self,
"{} gradient Lagrange factor, inactive-active orbital rotations:\n{}"
.format(self.base.__class__.__name__, Lorb[:ncore, ncore:nocc]))
lib.logger.debug(
self,
"{} gradient Lagrange factor, inactive-external orbital rotations:\n{}"
.format(self.base.__class__.__name__, Lorb[:ncore, nocc:]))
lib.logger.debug(
self,
"{} gradient Lagrange factor, active-external orbital rotations:\n{}"
.format(self.base.__class__.__name__, Lorb[ncore:nocc, nocc:]))
'''
lib.logger.debug (self, "{} gradient RHS, inactive-inactive orbital rotations (redundant!):\n{}".format (
self.base.__class__.__name__, borb[:ncore,:ncore]))
lib.logger.debug (self, "{} gradient RHS, active-active orbital rotations (redundant!):\n{}".format (
self.base.__class__.__name__, borb[ncore:nocc,ncore:nocc]))
lib.logger.debug (self, "{} gradient RHS, external-external orbital rotations (redundant!):\n{}".format (
self.base.__class__.__name__, borb[nocc:,nocc:]))
lib.logger.debug (self, "{} gradient Lagrange factor, inactive-inactive orbital rotations (redundant!):\n{}".format (
self.base.__class__.__name__, Lorb[:ncore,:ncore]))
lib.logger.debug (self, "{} gradient Lagrange factor, active-active orbital rotations (redundant!):\n{}".format (
self.base.__class__.__name__, Lorb[ncore:nocc,ncore:nocc]))
lib.logger.debug (self, "{} gradient Lagrange factor, external-external orbital rotations (redundant!):\n{}".format (
self.base.__class__.__name__, Lorb[nocc:,nocc:]))
'''
lib.logger.debug(
self,
"{} gradient Lagrange factor, CI part overlap with true CI SA space:\n{}"
.format(self.base.__class__.__name__, Lci_ci_ovlp))
lib.logger.debug(
self,
"{} gradient Lagrange factor, CI part self overlap matrix:\n{}".
format(self.base.__class__.__name__, Lci_Lci_ovlp))
lib.logger.debug(
self,
"{} gradient Lagrange factor, CI vector self overlap matrix:\n{}".
format(self.base.__class__.__name__, ci_ci_ovlp))
lib.logger.debug(
self,
"{} gradient Lagrange factor, CI part response overlap with SA space:\n{}"
.format(self.base.__class__.__name__, bci_ci_ovlp))
lib.logger.debug(
self,
"{} gradient Lagrange factor, CI part residual overlap with SA space:\n{}"
.format(self.base.__class__.__name__, eci_ci_ovlp))
neleca, nelecb = _unpack_nelec(nelecas)
spin = neleca - nelecb + 1
csf = CSFTransformer(ncas, neleca, nelecb, spin)
ecsf = csf.vec_det2csf(eci, normalize=False, order='C')
err_norm_det = linalg.norm(err)
err_norm_csf = linalg.norm(np.append(eorb, ecsf.ravel()))
lib.logger.debug(
self,
"{} gradient: determinant residual = {}, CSF residual = {}".format(
self.base.__class__.__name__, err_norm_det, err_norm_csf))
ci_lbls, ci_csf = csf.printable_largest_csf(ci,
10,
isdet=True,
normalize=True,
order='C')
bci_lbls, bci_csf = csf.printable_largest_csf(bci,
10,
isdet=True,
normalize=False,
order='C')
eci_lbls, eci_csf = csf.printable_largest_csf(eci,
10,
isdet=True,
normalize=False,
order='C')
Lci_lbls, Lci_csf = csf.printable_largest_csf(Lci,
10,
isdet=True,
normalize=False,
order='C')
Aci_lbls, Aci_csf = csf.printable_largest_csf(Aci,
10,
isdet=True,
normalize=False,
order='C')
ncsf = bci_csf.shape[1]
for iroot in range(self.nroots):
lib.logger.debug(
self,
"{} gradient Lagrange factor, CI part root {} spin square: {}".
format(self.base.__class__.__name__, iroot,
spin_square0(Lci[iroot], ncas, nelecas)))
lib.logger.debug(self, "Base CI vector")
for icsf in range(ncsf):
lib.logger.debug(
self, '{} {}'.format(ci_lbls[iroot, icsf], ci_csf[iroot,
icsf]))
lib.logger.debug(self, "CI gradient:")
for icsf in range(ncsf):
lib.logger.debug(
self, '{} {}'.format(bci_lbls[iroot, icsf], bci_csf[iroot,
icsf]))
lib.logger.debug(self, "CI residual:")
for icsf in range(ncsf):
lib.logger.debug(
self, '{} {}'.format(eci_lbls[iroot, icsf], eci_csf[iroot,
icsf]))
lib.logger.debug(self, "CI Lagrange vector:")
for icsf in range(ncsf):
lib.logger.debug(
self, '{} {}'.format(Lci_lbls[iroot, icsf], Lci_csf[iroot,
icsf]))
lib.logger.debug(self, "Diagonal of Hessian matrix CI part:")
for icsf in range(ncsf):
lib.logger.debug(
self, '{} {}'.format(Aci_lbls[iroot, icsf], Aci_csf[iroot,
icsf]))
'''
h1e = reduce(numpy.dot, (m.mo_coeff.T, m.get_hcore(), m.mo_coeff))
eri = ao2mo.kernel(m._eri, m.mo_coeff, compact=False)
eri = eri.reshape(norb, norb, norb, norb)
e1, c1 = kernel(h1e, eri, norb, nelec)
e2, c2 = direct_spin1.kernel(h1e, eri, norb, nelec)
print(e1, e1 - -11.894559902235565, 'diff to FCI', e1 - e2)
print(c1.shape, c2.shape)
dm1_1 = make_rdm1(c1, norb, nelec)
dm1_2 = direct_spin1.make_rdm1(c2, norb, nelec)
print(abs(dm1_1 - dm1_2).sum())
dm2_1 = make_rdm2(c1, norb, nelec)
dm2_2 = direct_spin1.make_rdm12(c2, norb, nelec)[1]
print(abs(dm2_1 - dm2_2).sum())
myci = SelectedCI()
e, c = kernel_fixed_space(myci, h1e, eri, norb, nelec, c1._strs)
print(e - -11.894559902235565)
print(myci.large_ci(c1, norb, nelec))
print(
myci.spin_square(c1, norb, nelec)[0] -
spin_op.spin_square0(to_fci(c1, norb, nelec), norb, nelec)[0])
myci = SelectedCI()
myci = addons.fix_spin_(myci)
e1, c1 = myci.kernel(h1e, eri, norb, nelec)
print(e1, e1 - -11.89467612053687)
print(myci.spin_square(c1, norb, nelec))
nelec = mol.nelectron
h1e = reduce(numpy.dot, (m.mo_coeff.T, m.get_hcore(), m.mo_coeff))
eri = ao2mo.kernel(m._eri, m.mo_coeff, compact=False)
eri = eri.reshape(norb,norb,norb,norb)
e1, c1 = kernel(h1e, eri, norb, nelec)
e2, c2 = direct_spin1.kernel(h1e, eri, norb, nelec)
print(e1, e1 - -11.894559902235565, 'diff to FCI', e1-e2)
print(c1.shape, c2.shape)
dm1_1 = make_rdm1(c1, norb, nelec)
dm1_2 = direct_spin1.make_rdm1(c2, norb, nelec)
print(abs(dm1_1 - dm1_2).sum())
dm2_1 = make_rdm2(c1, norb, nelec)
dm2_2 = direct_spin1.make_rdm12(c2, norb, nelec)[1]
print(abs(dm2_1 - dm2_2).sum())
myci = SelectCI()
e, c = kernel_fixed_space(myci, h1e, eri, norb, nelec, c1._strs)
print(e - -11.894559902235565)
print(myci.large_ci(c1, norb, nelec))
print(myci.spin_square(c1, norb, nelec)[0] -
spin_op.spin_square0(to_fci(c1, norb, nelec), norb, nelec)[0])
myci = SelectCI()
myci = addons.fix_spin_(myci)
e1, c1 = myci.kernel(h1e, eri, norb, nelec)
print(e1, e1 - -11.89467612053687)
print(myci.spin_square(c1, norb, nelec))
norb = m.mo_coeff.shape[1]
nelec = mol.nelectron
h1e = reduce(numpy.dot, (m.mo_coeff.T, m.get_hcore(), m.mo_coeff))
eri = ao2mo.kernel(m._eri, m.mo_coeff, compact=False)
eri = eri.reshape(norb, norb, norb, norb)
e1, c1 = kernel(h1e, eri, norb, nelec)
e2, c2 = direct_spin1.kernel(h1e, eri, norb, nelec)
print(e1, e1 - -11.894559902235565, "diff to FCI", e1 - e2)
print(c1.shape, c2.shape)
dm1_1 = make_rdm1(c1, norb, nelec)
dm1_2 = direct_spin1.make_rdm1(c2, norb, nelec)
print(abs(dm1_1 - dm1_2).sum())
dm2_1 = make_rdm2(c1, norb, nelec)
dm2_2 = direct_spin1.make_rdm12(c2, norb, nelec)[1]
print(abs(dm2_1 - dm2_2).sum())
myci = SelectCI()
e, c = kernel_fixed_space(myci, h1e, eri, norb, nelec, c1._strs)
print(e - -11.894559902235565)
print(myci.large_ci(c1, norb, nelec))
print(myci.spin_square(c1, norb, nelec)[0] - spin_op.spin_square0(to_fci(c1, norb, nelec), norb, nelec)[0])
myci = SelectCI()
myci = addons.fix_spin_(myci)
e1, c1 = myci.kernel(h1e, eri, norb, nelec)
print(e1, e1 - -11.89467612053687)
print(myci.spin_square(c1, norb, nelec))
def spin_square(self, fcivec, norb, nelec):
if self.nroots == 1:
return spin_op.spin_square0(fcivec, norb, nelec)
else:
ss = [spin_op.spin_square0(c, norb, nelec) for c in fcivec]
return [x[0] for x in ss], [x[1] for x in ss]