def hRedHalf(nf,h,T):
h_r = copy.copy(h)
h_r[nf:,:] = 0.
return xform.one(T,h_r)
def hRedSym(nf,h,T):
h_r = copy.copy(h)
h_r[nf:,:nf] *= 0.5
h_r[:nf,nf:] *= 0.5
h_r[nf:,nf:] *= 0.0
return xform.one(T,h_r)
# M = psi[:nf,:] #select the first nf orbitals out of the HF wavefunction
M = psi[frag_sites,:] #select the first nf orbitals out of the HF wavefunction
u,s,v = np.linalg.svd(M) #perform an SVD of the fragment AOs wrt the MOs
C = psi.dot(v.T) #wavefunction dot SVD
T = np.zeros((n,2*nf)) #pull components; split entangled bath and fragment into block diagonal matrix
T[frag_sites,:nf] = C[frag_sites,:nf]
T[:,nf:] = C[:,:nf] - T[:,:nf]
Tc = C[:,nf:]
C1 = copy.copy(T)
#Normalize np.dot(C1.T,C1)
for i in range(nf):
C1[:,nf+i] /= np.sqrt(C1[:,nf+i].dot(C1[:,nf+i]))
C1[:,i] /= np.sqrt(C1[:,i].dot(C1[:,i]))
h_f1 = xform.one(C1,h)
V_f1 = xform.two(C1,V)
core = xform.core(Tc,V)
hc = xform.one(C1,core)
rho_f1 = xform.one(C1,rho)
rho_f2 = genP2f(rho_f1)
F_f1 = xform.one(C1,h+F)
# rho_f2 = genP2(rho_f1)
# e_list1.append(embed_energy(nf,h_f1,hc,V_f1,rho_f1,rho_f2)) #Not returning correct E atm.
# e_list2.append(np.trace(np.dot(rho_f1,h_f1+F_f1)))
e_list2.append(fragTrace(nf,rho_f1,F_f1))
# #Method 2 for producing C2, which is a unitary rotation of C1
# rho_f = rho[:nf,:nf]
print hf_energy(h, V, rho) / n M = psi[:nf, :] S_M = np.dot(M.T, M) u, s, v = np.linalg.svd(M) C = psi.dot(v.T) T = np.zeros((n, 2 * nf)) T[:nf, :nf] = C[:nf, :nf] T[nf:, nf:] = C[nf:, :nf] Tc = C[:, nf:] print Tc hc = xform.core(Tc, V) h_f = xform.one(T, h + hc) V_f = xform.two(T, V) rho_f = T.T.dot(np.dot(rho, T)) print embed_energy(nf, h_f, V_f, rho_f) / nf Tfull = schmidt.schmidt(psi, range(nf), allv=True) T = Tfull[:, :2 * nf] Tc = Tfull[:, 2 * nf:] rho_f = xform.one(T, rho) hc = xform.core(Tc, V) h_f = xform.one(T, h + hc) V_f = xform.two(T, V) print embed_energy(nf, h_f, V_f, rho_f) / nf hart_f = hf.HF(h_f, V, nf)
T_Uv = T_norm[2 * n:, :]
###Can I normalize it this way instead? --> this is ludicrously wrong
#T_Vv = T_Vv.dot(np.diag(np.diag(T_Vv.T.dot(T_Vv))**-0.5))
#T_Uv = T_Uv.dot(np.diag(np.diag(T_Uv.T.dot(T_Uv))**-0.5))
#print(T_norm)
#print()
#print(T_Vv)
#print(T_Uv)
# ##What if I don't normalize it? --> it is very wrong
# T_Vv = T[:2*n,:] #cut T into the original V and U parts
# T_Uv = T[2*n:,:]
F_f = xform.one(T_Vv, h_dirsum + bogil.H[:2 * n, :2 * n])
h_f = xform.one(T_Vv, 2 * h_dirsum)
P1_f = xform.one(T_Vv, bogil.G[:2 * n, :2 * n])
D_f = xform.one(T_Uv, bogil.H[:2 * n, 2 * n:])
Ki_f = xform.one(T_Uv, bogil.G[:2 * n, 2 * n:])
# H_f = xform.one(T_norm,bogil.H)
# G_f = xform.one(T_norm,bogil.G)
# H_f2 = xform.one(T_norm,c1c2.reduceBath(bogil.H,fb=1.))
# G_f2 = xform.one(T_norm,c1c2.reduceBath(bogil.G,fb=1.))
##This works for hubb and coulV, but not lrHop or randHV
e_list1.append(
2 * fragTrace(F_f, P1_f)
) #off by precisely a factor of 2. I'll add this factor here for now
#T_2 = np.zeros((n,2*nf))
#T_2[:nf,:nf] = C2[:nf,:]
#T_2[nf:,nf:] = C2[nf:,:]
T_2 = np.column_stack((C2, C2_hole))
# print(C2)
# print(C2_hole)
# print(T_2)
TdT = np.dot(T_2.T, T_2)
T_2 *= np.diag(TdT)**-0.5
# print(TdT)
# print(T_2)
# print(np.linalg.det(TdT))
P1_f = xform.one(T_2, rho_swp)
h_f = xform.one(T_2, h_swp)
F_f = xform.one(T_2, h_swp + F_swp)
F_r = c1c2.reduceBath(h_swp + F_swp, nf=2)
F_rf = xform.one(T_2, F_r)
#F_f = c1c2.hRedHalf(nf,F_swp+h_swp,T_2) #0's the rows below nf
#P2_f = c1c2.genP2f(rho_f)
#V_f = xform.two(T_2,V)
# V_f = c1c2.genP2f(P1_f)
efrag = np.trace(np.dot(F_f[:, :nf].T, P1_f[:, :nf]))
e_list.append(efrag)
efrag = np.trace(np.dot(F_rf.T, P1_f))
e_list3.append(efrag)
hart = hf.HF(h, V, m)
psi = hart.get_Cocc()
rho = hart.get_rho()
F = hart.F
print("HF Energy:", hart.get_energy())
e_list = []
e_list2 = []
e_list3 = []
e_list4 = []
for frag_sites in fraglist:
#Test for generating C1 (via wavefunction rather than density matrix)
C1, Tc, hc, h_f, V_f = c1c2.C1Proj(nf, psi, frag_sites, h, V)
P1_f = xform.one(C1, rho)
P2_f = c1c2.genP2f(P1_f)
hc_f = xform.one(C1, hc)
F_f = xform.one(C1, h + F)
efrag = np.trace(np.dot(F_f[:, :nf].T, P1_f[:, :nf])) / nf
e1_1 = np.trace(np.dot(2. * h_f[:, :nf].T, P1_f[:, :nf])) / nf
e1_2 = efrag - e1_1
e_list4.append(efrag)
print("Efrag %s: %f, e1: %f, e2: %f" %
(" ".join([str(item) for item in frag_sites]), efrag, e1_1, e1_2))
# efrag2 = c1c2.embed_e1(nf,F_f,P1_f)/nf
# e_list2.append(efrag2)
# print("Efrag2 %s: %s" % (" ".join([str(item) for item in frag_sites]),str(efrag2)))
#