def kernel_ft(h1e, g2e, norb, nelec, T, m=50, nsamp=100, Tmin=10e-4):
'''E at temperature T
'''
if T < Tmin:
e, c = kernel(h1e, g2e, norb, nelec)
return e
h2e = direct_spin1.absorb_h1e(h1e, g2e, norb, nelec, .5)
if isinstance(nelec, (int, numpy.integer)):
nelecb = nelec // 2
neleca = nelec - nelecb
else:
neleca, nelecb = nelec
na = cistring.num_strings(norb, neleca)
nb = cistring.num_strings(norb, nelecb)
def vecgen(n1=na, n2=nb):
ci0 = numpy.random.randn(n1, n2)
return ci0.reshape(-1)
def hop(c):
hc = direct_spin1.contract_2e(h2e, c, norb, nelec)
return hc.reshape(-1)
E = flan.ftlan_E(hop, vecgen, T, m, nsamp)
return E
def ft_smpl_rdm12s(qud, hop, ci0, T, norb, nsamp=100, M=50, **kwargs):
N_per_proc = nsamp // MPI_size
beta = 1. / T
E0 = _ftlan.ftlan_E(hop, ci0)
ld = len(ci0)
def ftrdm12s(v0):
dm1, dm2, E, Z = _ftlan.ftlan_rdm12s1c(qud,
hop,
v0,
T,
norb,
m=M,
E0=E0)
return np.asarray(dm1), np.asarray(dm2), E, Z
RDM1, RDM2, _, _, = _ftlan.ftlan_rdm12s1c(qud,
hop,
ci0,
T,
norb,
m=20,
E0=E0)
RDM1 *= 0.
RDM2 *= 0.
E, Z = 0., 0.
for i in range(N_per_proc):
ci0 = np.random.randn(ld)
rdm1, rdm2, e, z = ftrdm12s(ci0)
RDM1 += rdm1
RDM2 += rdm2
E += e
Z += z
RDM1 = RDM1 / (1. * N_per_proc)
RDM2 = RDM2 / (1. * N_per_proc)
E = E / (1. * N_per_proc)
Z = Z / (1. * N_per_proc)
comm.Barrier()
RDM1 = comm.gather(RDM1, root=0)
RDM2 = comm.gather(RDM2, root=0)
E = comm.gather(E, root=0)
Z = comm.gather(Z, root=0)
if MPI_rank == 0:
Z = np.sum(np.asarray(Z), axis=0).copy() / MPI_size
E = np.sum(np.asarray(E), axis=0).copy() / (MPI_size * Z)
RDM1 = np.sum(np.asarray(RDM1), axis=0).copy() / (MPI_size * Z)
RDM2 = np.sum(np.asarray(RDM2), axis=0).copy() / (MPI_size * Z)
RDM1 = comm.bcast(RDM1, root=0)
RDM2 = comm.bcast(RDM2, root=0)
E = comm.bcast(E, root=0)
return RDM1, RDM2, E
def kernel_ft(h1e, g2e, norb, nelec, T, m=50, nsamp=40):
'''E at temperature T
'''
h2e = absorb_h1e(h1e, g2e, norb, nelec, .5)
neleca, nelecb = nelec
na = cistring.num_strings(norb, neleca)
nb = cistring.num_strings(norb, nelecb)
def vecgen(n1=na, n2=nb):
ci0 = numpy.random.rand(n1, n2)
return ci0.reshape(-1)
def hop(c):
hc = contract_2e(h2e, c, norb, nelec)
return hc.reshape(-1)
E = ftlan_E(hop, vecgen, T, m, nsamp)
return E
def kernel_ft(h1e, g2e, norb, nelec, T, m=50, nsamp=40):
'''E at temperature T
'''
h2e = absorb_h1e(h1e, g2e, norb, nelec, .5)
neleca, nelecb = nelec
na = cistring.num_strings(norb, neleca)
nb = cistring.num_strings(norb, nelecb)
def vecgen(n1=na, n2=nb):
ci0 = numpy.random.rand(n1, n2)
return ci0.reshape(-1)
def hop(c):
hc = contract_2e(h2e, c, norb, nelec)
return hc.reshape(-1)
E = ftlan_E(hop, vecgen, T, m, nsamp)
return E
def kernel_ft(h1e, g2e, norb, nelec, T, m=50, nsamp=100, Tmin=10e-4):
'''E at temperature T
'''
if T < Tmin:
e, c = kernel(h1e, g2e, norb, nelec)
return e
h2e = direct_spin1.absorb_h1e(h1e, g2e, norb, nelec, .5)
if isinstance(nelec, (int, numpy.integer)):
nelecb = nelec//2
neleca = nelec - nelecb
else:
neleca, nelecb = nelec
na = cistring.num_strings(norb, neleca)
nb = cistring.num_strings(norb, nelecb)
def vecgen(n1=na, n2=nb):
ci0 = numpy.random.randn(n1, n2)
return ci0.reshape(-1)
def hop(c):
hc = direct_spin1.contract_2e(h2e, c, norb, nelec)
return hc.reshape(-1)
E = flan.ftlan_E(hop, vecgen, T, m, nsamp)
return E
def ft_smpl_E(hop, ci0, T, nsamp=20000, M=50, **kwargs):
N_per_proc = nsamp // MPI_size
ci0 = ci0.reshape(-1).copy()
ftlan = _ftlan.ftlan_E1c
beta = 1. / T
ld = len(ci0)
E0 = _ftlan.ftlan_E(hop, ci0)
def lanczosE(v0):
return _ftlan.ftlan_E1c(hop, v0, T, E0=E0)
E, Z = 0., 0.
for i in range(N_per_proc):
ci0 = np.random.randn(ld)
e, z = lanczosE(ci0)
E += e
Z += z
E /= (1. * N_per_proc)
Z /= (1. * N_per_proc)
comm.Barrier()
E = comm.gather(E, root=0)
Z = comm.gather(Z, root=0)
if MPI_rank == 0:
E = np.asarray(E)
Z = np.asarray(Z)
E = np.mean(E)
Z = np.mean(Z)
E = E / Z
else:
E = None
Z = None
E = comm.bcast(E, root=0)
Z = comm.bcast(Z, root=0)
return E