def run_Hubbard(nsite, nocc, U, hd):
h, V = get_Hubbard(nsite, U, nocc)
h += np.diag(hd)
lat = lattice.LATTICE(h=h, V=V, nocc=nocc)
mc = fci.FCI(lat)
mc.kernel(rdm_level=1)
pops = np.diag(mc.rdm1[0]).copy()
pairs = np.zeros_like(hd)
for i in range(nsite):
pairs[i] = \
fci.FCI.get_rdm_elements(nsite, nocc, [[i,i,i,i]], \
mc.ci_coeff[0])[0]
return mc.e_fci[0], mc.rdm1[0], pops, pairs
# print(rho_guess)
# print(Ki_guess)
bogil = HFB(h, V, m, Ki=Ki_guess, rho=rho_guess)
print("G_before")
print(bogil.G)
bogil._do_hfb(1)
print("G")
print(bogil.G)
print("H")
print(bogil.H)
E = bogil.calcEnergy(bogil.G, h, bogil.H)
print(E)
lat = lattice.LATTICE(h=h, V=V, e_nuc=0, nocc=1)
mf = scf.RHF(lat)
mf.kernel()
print(mf.e_tot)
print(mf.fock)
print(mf.rdm1)
print(mf.mo_coeff)
# umf = scf.UHF(h=h, V=V, e_nuc =0, nocc=1, noccb=1, opt='diis')
# umf.kernel()
# print(umf.e_tot)
# print(umf.fock)
# print(umf.rdm1)
# print(umf.mo_coeff)
# bogil._do_hfb()
PE = TE @ TE.T
Eimp = np.sum((2*hs0 + 2*np.einsum("pqrs,rs->pq", Vs, Ps) - \
np.einsum("psrq,rs->pq", Vs, Ps)) * Ps)
Eimpbath = 2 * np.sum(hs_core * Ps)
Ebath = np.sum((2 * mf.h + hcore) * PE)
return Eimp, Eimpbath, Ebath
if __name__ == "__main__":
h, V, e_nuc = get_ao_ints(parse_xyz("geom/ch4.zmat"), "sto-3g", True)
nbas = h.shape[0]
nocc = 5
lat = lattice.LATTICE(h=h, V=V, e_nuc=e_nuc, nocc=nocc)
mf = scf.RHF(lat)
mf.kernel(verbose="mute")
# one-frag embedding
fragsites = [0, 2]
Eimp, Eimpbath, Ebath = hf_in_hf_emb(mf, fragsites)
print("Ehf = % .10f" % mf.e_scf)
print("Eimp = % .10f" % Eimp)
print("Eimpbath = % .10f" % Eimpbath)
print("Ebath = % .10f" % Ebath)
print("sum = % .10f" % (Eimp + Eimpbath + Ebath))
print()
B = B @ np.diag((np.diag(B.T @ B))**-0.5)
T = np.zeros([nbas, nimp * 2])
T[fragsites, :nimp] = np.eye(nimp)
T[cfragsites, nimp:] = B
return T, TE
if __name__ == "__main__":
nbas = 6
nocc = 3
np.random.seed(17)
h, V = get_random_hV(nbas)
lat = lattice.LATTICE(h=h, V=V, nocc=nocc)
# get random dV
udim = nbas * (nbas - 1) + nbas * nbas
u = np.random.rand(udim)
dV = get_dV(u, nbas)
mf = scf.RHF(lat)
mf.kernel(verbose="mute")
A, B = 1, 2
h = np.random.rand(nbas, nbas)
h += h.T
# N -> [A, B] -> [A]
T_AB, TE_AB = schmidt_decomposition_dm(mf.rdm1, [A, B])
P_AB = T_AB.T @ mf.rdm1 @ T_AB