def _debug_cispace (xci, label):
xci_norm = [np.dot (c.ravel (), c.ravel ()) for c in xci]
try:
xci_ss = self.base.fcisolver.states_spin_square (xci, self.base.ncas, self.base.nelecas)[0]
except AttributeError:
nelec = sum (_unpack_nelec (self.base.nelecas))
xci_ss = [spin_square (x, self.base.ncas, ((nelec+m)//2,(nelec-m)//2))[0]
for x, m in zip (xci, self.spin_states)]
xci_ss = [x / max (y, 1e-8) for x, y in zip (xci_ss, xci_norm)]
xci_multip = [np.sqrt (x+.25) - .5 for x in xci_ss]
for ix, (norm, ss, multip) in enumerate (zip (xci_norm, xci_ss, xci_multip)):
lib.logger.debug (self,
' State {} {} norm = {:.7e} ; <S^2> = {:.7f} ; 2S+1 = {:.7f}'.format
(ix, label, norm, ss, multip))
def spin_square(self, fcivec, norb, nelec):
from pyscf.fci import spin_op
return spin_op.spin_square(fcivec, norb, nelec)
def spin_square(self, fcivec, norb, nelec):
from pyscf.fci import spin_op
return spin_op.spin_square(fcivec, norb, nelec)
mc2.fcisolver = direct_spin1.FCISolver(mol)
emc2, e_cas2, fcivec2 = mc2.kernel()[:3]
#ss_tot = spin_op.spin_square(fcivec2, norb, nelec)[0]
# print 'ss_tot exact: ',ss_tot
(dm1a_, dm1b_), (dm2aa_, dm2ab_,
dm2bb_) = direct_spin1.make_rdm12s(fcivec2,
norb,
nelec,
reorder=False)
#f_dbg = dbg_ss_frac(dm1, dm2, norb, mo_cas, ovlp)
# dm2baab(pq,rs) = <p(beta)* q(alpha) r(alpha)* s(beta)
dm2baab_ = spin_op._make_rdm2_baab(fcivec2, norb, nelec)
# dm2abba(pq,rs) = <q(alpha)* p(beta) s(beta)* r(alpha)
dm2abba_ = spin_op._make_rdm2_abba(fcivec2, norb, nelec)
ss_tot = spin_op.spin_square(fcivec2, norb, nelec)[0]
f_opt_act = opt_ss_frac(dm1a_, dm1b_, dm2aa_, dm2ab_, dm2bb_, dm2baab_,
dm2abba_, norb, nelec, mo_cas, ovlp)
f_mag_act = opt_mag_frac(dm1a_, dm1b_, norb, nelec, mo_cas, ovlp)
if DoNECI:
f_opt_full = opt_ss_frac(dm1a, dm1b, dm2aa, dm2ab, dm2bb, dm2baab,
dm2abba, n_occorbs, nelec_full, occorbs, ovlp)
f_mag_full = opt_mag_frac(dm1a, dm1b, n_occorbs, nelec_full, occorbs,
ovlp)
if not Addcore and DoNECI:
assert (numpy.allclose(dm1a, dm1a_))
assert (numpy.allclose(dm1b, dm1b_))
assert (numpy.allclose(dm2aa, dm2aa_))
assert (numpy.allclose(dm2ab, dm2ab_))
assert (numpy.allclose(dm2bb, dm2bb_))
from pyscf.fci import cistring, spin_op
from mrh.exploratory.citools import fockspace
t1_rand = np.random.rand (norb,norb)
t2_rand = np.random.rand (norb,norb,norb,norb)
uop_s = get_uccs_op (norb, t1=t1_rand)
upsi = uop_s (psi)
upsi_h = fockspace.fock2hilbert (upsi, norb, nelec)
uTupsi = uop_s (upsi, transpose=True)
for ix in range (2**(2*norb)):
if np.any (np.abs ([psi[ix], upsi[ix], uTupsi[ix]]) > 1e-8):
print (pbin (ix), psi[ix], upsi[ix], uTupsi[ix])
print ("<psi|psi> =",psi.dot (psi), "<psi|U|psi> =",psi.dot (upsi),"<psi|U'U|psi> =",upsi.dot (upsi))
print ("<psi|S**2|psi> =",spin_square (psi, norb)[0],
"<psi|U'S**2U|psi> =",spin_square (upsi, norb)[0],spin_op.spin_square (upsi_h, norb, nelec)[0])
uop_sd = get_uccsd_op (norb)
x_rand = (1 - 2*np.random.rand (uop_sd.ngen_uniq)) * math.pi/4
uop_sd.set_uniq_amps_(x_rand)
upsi = uop_sd (psi)
upsi_h = fockspace.fock2hilbert (upsi, norb, nelec)
uTupsi = uop_sd (upsi, transpose=True)
for ix in range (2**(2*norb)):
if np.any (np.abs ([psi[ix], upsi[ix], uTupsi[ix]]) > 1e-8):
print (pbin (ix), psi[ix], upsi[ix], uTupsi[ix])
print ("<psi|psi> =",psi.dot (psi), "<psi|U|psi> =",psi.dot (upsi),"<psi|U'U|psi> =",upsi.dot (upsi))
print ("<psi|S**2|psi> =",spin_square (psi, norb)[0],
"<psi|U'S**2U|psi> =",spin_square (upsi, norb)[0], spin_op.spin_square (upsi_h, norb, nelec)[0])
ndet = cistring.num_strings (norb, nelec//2)
assert(numpy.allclose(two_sf[:n_occorbs,:n_occorbs,:n_occorbs,:n_occorbs], spinfree_2))
mc2 = mcscf.CASCI(mf, 6, 6)
# mc2.canonicalization = False
mc2.fcisolver = direct_spin1.FCISolver(mol)
emc2, e_cas2, fcivec2 = mc2.kernel()[:3]
#ss_tot = spin_op.spin_square(fcivec2, norb, nelec)[0]
# print 'ss_tot exact: ',ss_tot
(dm1a_, dm1b_), (dm2aa_, dm2ab_, dm2bb_) = direct_spin1.make_rdm12s(fcivec2, norb, nelec, reorder=False)
#f_dbg = dbg_ss_frac(dm1, dm2, norb, mo_cas, ovlp)
# dm2baab(pq,rs) = <p(beta)* q(alpha) r(alpha)* s(beta)
dm2baab_ = spin_op._make_rdm2_baab(fcivec2, norb, nelec)
# dm2abba(pq,rs) = <q(alpha)* p(beta) s(beta)* r(alpha)
dm2abba_ = spin_op._make_rdm2_abba(fcivec2, norb, nelec)
ss_tot = spin_op.spin_square(fcivec2, norb, nelec)[0]
f_opt_act = opt_ss_frac(dm1a_, dm1b_, dm2aa_, dm2ab_, dm2bb_, dm2baab_,
dm2abba_, norb, nelec, mo_cas, ovlp)
f_mag_act = opt_mag_frac(dm1a_, dm1b_, norb, nelec, mo_cas, ovlp)
if DoNECI:
f_opt_full = opt_ss_frac(dm1a, dm1b, dm2aa, dm2ab, dm2bb, dm2baab,
dm2abba, n_occorbs, nelec_full, occorbs, ovlp)
f_mag_full = opt_mag_frac(dm1a, dm1b, n_occorbs, nelec_full, occorbs, ovlp)
if not Addcore and DoNECI:
assert(numpy.allclose(dm1a,dm1a_))
assert(numpy.allclose(dm1b,dm1b_))
assert(numpy.allclose(dm2aa,dm2aa_))
assert(numpy.allclose(dm2ab,dm2ab_))
assert(numpy.allclose(dm2bb,dm2bb_))
assert(numpy.allclose(dm2baab,dm2baab_))