def ft_rdm1s(h1e, g2e, norb, nelec, T, m=50, nsamp=40, Tmin=10e-4):
'''rdm of spin a and b at temperature T
'''
if T < Tmin:
e, c = kernel(h1e, g2e, norb, nelec)
rdma, rdmb = direct_spin1.make_rdm1s(c, norb, nelec)
return rdma, rdmb
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)
# ci0[0, 0] = 1.
return ci0.reshape(-1)
def hop(c):
hc = direct_spin1.contract_2e(h2e, c, norb, nelec)
return hc.reshape(-1)
def qud(v1, v2):
dma, dmb = direct_spin1.trans_rdm1s(v1, v2, norb, nelec)
return dma, dmb
# rdma, rdmb = flan.ht_rdm1s(qud, hop, vecgen, T, norb, m, nsamp)
rdma, rdmb = flan.ftlan_rdm1s(qud, hop, vecgen, T, norb, m, nsamp)
return rdma, rdmb
def ft_rdm1s(h1e, g2e, norb, nelec, T, m=50, nsamp=40, Tmin=10e-4):
'''rdm of spin a and b at temperature T
'''
if T < Tmin:
e, c = kernel(h1e, g2e, norb, nelec)
rdma, rdmb = direct_spin1.make_rdm1s(c, norb, nelec)
return rdma, rdmb
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)
# ci0[0, 0] = 1.
return ci0.reshape(-1)
def hop(c):
hc = direct_spin1.contract_2e(h2e, c, norb, nelec)
return hc.reshape(-1)
def qud(v1, v2):
dma, dmb = direct_spin1.trans_rdm1s(v1, v2, norb, nelec)
return dma, dmb
# rdma, rdmb = flan.ht_rdm1s(qud, hop, vecgen, T, norb, m, nsamp)
rdma, rdmb = flan.ftlan_rdm1s(qud, hop, vecgen, T, norb, m, nsamp)
return rdma, rdmb
def make_rdm1s (fci, fcivec, norb, nelec, **kwargs):
dm1a = np.zeros ((norb,norb))
dm1b = np.zeros ((norb,norb))
for nelec in product (range (norb+1), repeat=2):
ci = fockspace.fock2hilbert (fcivec, norb, nelec)
da, db = direct_spin1.make_rdm1s (ci, norb, nelec, **kwargs)
dm1a += da
dm1b += db
return dm1a, dm1b
def gen_rdm1s(h1e, g2e, norb, nelec, readfile=False):
if readfile:
ev = np.loadtxt("cards/eignV.dat")
else:
ew, ev = exdiagH(h1e, g2e, norb, nelec)
# rdma, rdmb = [], []
ndim = len(ev)
for i in range(ndim):
tmpa, tmpb = direct_spin1.make_rdm1s(ev[:, i].copy(), norb, nelec)
# tmpa, tmpb = direct_spin1.trans_rdm1s(ev[:, i], ev[:, i], norb, nelec)
np.savetxt("cards/rdma/rdma%d"%i, tmpa)
np.savetxt("cards/rdmb/rdmb%d"%i, tmpb)
def rdm1s_ft_smpl(h1e, g2e, norb, nelec, T, \
m=50, nsmpl=20000, Tmin=1e-3, symm='RHF', **kwargs):
if symm is 'RHF':
from pyscf.fci import direct_spin1 as fcisolver
elif symm is 'SOC':
from pyscf.fci import fci_slow_spinless as fcisolver
elif symm is 'UHF':
from pyscf.fci import direct_uhf as fcisolver
else:
from pyscf.fci import direct_spin1 as fcisolver
if T < Tmin:
e, c = fcisolver.kernel(h1e, g2e, norb, nelec)
rdm1 = fcisolver.make_rdm1s(c, norb, nelec)
return numpy.asarray(rdm1), e
h2e = fcisolver.absorb_h1e(h1e, g2e, norb, nelec, .5)
if symm is 'SOC':
na = cistring.num_strings(norb, nelec)
ci0 = numpy.random.randn(na)
else:
na = cistring.num_strings(norb, nelec // 2)
ci0 = numpy.random.randn(na * na)
ci0 = ci0 / numpy.linalg.norm(ci0)
def hop(c):
hc = fcisolver.contract_2e(h2e, c, norb, nelec)
return hc.reshape(-1)
def qud(v1):
dm1 = fcisolver.make_rdm1s(v1, norb, nelec)
return dm1
dm1, e = ftsmpl.ft_smpl_rdm1s(qud,\
hop, ci0, T, norb, nsamp=nsmpl,M=m)
return dm1, e
def make_rdm1s(fcivec, norb, nelec, link_index=None):
return direct_spin1.make_rdm1s(fcivec, norb, nelec, link_index)
def make_rdm1s(fcivec, norb, nelec, link_index=None):
return direct_spin1.make_rdm1s(fcivec, norb, nelec, link_index)
mol.build()
m = scf.RHF(mol)
m.kernel()
norb = m.mo_coeff.shape[1]
nelec = mol.nelectron - 2
ne = mol.nelectron - 2
nelec = (nelec // 2, nelec - nelec // 2)
h1e = reduce(numpy.dot, (m.mo_coeff.T, m.get_hcore(), m.mo_coeff))
eri = ao2mo.incore.general(m._eri, (m.mo_coeff, ) * 4, compact=False)
eri = eri.reshape(norb, norb, norb, norb)
e1, ci0 = kernel(h1e, eri, norb, ne) #FCI kernel
print "T = 0, E = ", e1
rdma0, rdmb0 = direct_spin1.make_rdm1s(ci0, norb, nelec)
print "*********************"
print "zero rdm:\n", rdma0, "\n", rdmb0
print "*********************"
rdma, rdmb = ft_rdm1s(h1e, eri, norb, nelec, 10., 10, 10)
print rdma, "\n", rdmb
# print numpy.sum(numpy.diag(rdma))
# print "T = 0, E = %10.10f"%e1
e2 = kernel_ft(h1e, eri, norb, nelec, 0.1, 40, 20)
print "E(T) = %10.10f" % e2
e3 = kernel_ft_smpl(
h1e,
eri,
norb,
nelec,
mol.basis = 'sto-3g'
mol.build()
m = scf.RHF(mol)
m.kernel()
norb = m.mo_coeff.shape[1]
nelec = mol.nelectron# - 2
ne = mol.nelectron# - 2
nelec = (nelec//2, nelec-nelec//2)
h1e = reduce(numpy.dot, (m.mo_coeff.T, m.get_hcore(), m.mo_coeff))
eri = ao2mo.incore.general(m._eri, (m.mo_coeff,)*4, compact=False)
eri = eri.reshape(norb,norb,norb,norb)
e1, ci0 = kernel(h1e, eri, norb, ne) #FCI kernel
# print "T = 0, E = ", e1
rdma0, rdmb0 = direct_spin1.make_rdm1s(ci0, norb, nelec)
print "*********************"
print "zero rdm:\n", rdma0, "\n", rdmb0
print "*********************"
rdma, rdmb = ft_rdm1s(h1e, eri, norb, nelec, 10., 10, 10)
print rdma, "\n", rdmb
print numpy.sum(numpy.diag(rdma))
# print "T = 0, E = %10.10f"%e1
# e2 = kernel_ft(h1e, eri, norb, nelec, 0.01, 50, 20)
# print "E(T) = %10.10f"%e2
'''
f = open("data/E-T_3.dat", "w")
f.write("%2.4f %2.10f\n"%(0., e1))
for i in range(30):
T = 0.1+0.2*i
def qud(v1):
dm1 = fcisolver.make_rdm1s(v1, norb, nelec)
return dm1