def test_convert_cplx(self):
nmo = 17
nelec = (3,3)
h1e, chol, enuc, eri = generate_hamiltonian(nmo, nelec, cplx=True, sym=4)
write_qmcpack_sparse(h1e, chol.reshape((-1,nmo*nmo)).T.copy(),
nelec, nmo, e0=enuc, real_chol=False)
hamil = read_qmcpack_hamiltonian('hamiltonian.h5')
write_fcidump('FCIDUMP', hamil['hcore'], hamil['chol'], hamil['enuc'],
hamil['nmo'], hamil['nelec'], sym=4, cplx=True)
h1e_r, eri_r, enuc_r, nelec_r = read_fcidump('FCIDUMP', symmetry=4,
verbose=False)
dm = numpy.zeros((nmo,nmo))
dm[(0,1,2),(0,1,2)] = 1.0
eri_r = eri_r.transpose((0,1,3,2)).reshape((nmo*nmo,nmo*nmo))
chol_r = modified_cholesky_direct(eri_r, tol=1e-8, verbose=False)
chol_r = chol_r.reshape((-1,nmo,nmo))
self.assertAlmostEqual(numpy.einsum('ij,ij->', dm, h1e-h1e_r).real, 0.0)
self.assertAlmostEqual(numpy.einsum('ij,nij->', dm, chol-chol_r).real, 0.0)
# Test integral only appears once in file.
h1e_r, eri_r, enuc_r, nelec_r = read_fcidump('FCIDUMP', symmetry=1,
verbose=False)
i,k,j,l = (1,0,0,0)
ikjl = (i,k,j,l)
jlik = (j,l,i,k)
kilj = (k,i,l,j)
ljki = (l,j,k,i)
d1 = eri_r[ikjl] - eri_r[kilj].conj()
d2 = eri_r[ikjl] - eri_r[jlik]
d3 = eri_r[ikjl] - eri_r[ljki].conj()
self.assertAlmostEqual(d1,0.0)
self.assertAlmostEqual(d2,0.0)
self.assertAlmostEqual(d3,-0.00254428836-0.00238852605j)
def test_convert_real(self):
nmo = 17
nelec = (3,3)
h1e, chol, enuc, eri = generate_hamiltonian(nmo, nelec, cplx=False, sym=8)
write_qmcpack_sparse(h1e, chol.reshape((-1,nmo*nmo)).T.copy(),
nelec, nmo, e0=enuc, real_chol=True)
hamil = read_qmcpack_hamiltonian('hamiltonian.h5')
write_fcidump('FCIDUMP', hamil['hcore'], hamil['chol'], hamil['enuc'],
hamil['nmo'], hamil['nelec'], sym=8, cplx=False)
h1e_r, eri_r, enuc_r, nelec_r = read_fcidump('FCIDUMP', verbose=False)
dm = numpy.zeros((nmo,nmo))
dm[(0,1,2),(0,1,2)] = 1.0
eri_r = eri_r.transpose((0,1,3,2)).reshape((nmo*nmo,nmo*nmo))
chol_r = modified_cholesky_direct(eri_r, tol=1e-8, verbose=False)
chol_r = chol_r.reshape((-1,nmo,nmo))
self.assertAlmostEqual(numpy.einsum('ij,ij->', dm, h1e-h1e_r).real, 0.0)
self.assertAlmostEqual(numpy.einsum('ij,nij->', dm, chol-chol_r).real, 0.0)
# Test integral only appears once in file.
h1e_r, eri_r, enuc_r, nelec_r = read_fcidump('FCIDUMP', symmetry=1,
verbose=False)
i,j,k,l = (0,1,2,3)
combs = [
(i,j,k,l),
(k,l,i,j),
(j,i,l,k),
(l,k,j,i),
(j,i,k,l),
(l,k,i,j),
(i,j,l,k),
(k,l,i,j),
]
for c in combs:
if abs(eri_r[c]) > 0:
self.assertEqual(c,(l,k,j,i))
def calculate_hf_energy(hamil_file, wfn_file):
hamil = read_qmcpack_hamiltonian(hamil_file)
wfn, psi0, nelec = read_qmcpack_wavefunction(wfn_file)
if isinstance(hamil['chol'], numpy.ndarray):
chol = hamil['chol']
else:
chol = hamil['chol'].toarray()
return local_energy_mol(hamil['hcore'], chol, hamil['enuc'], wfn[1][0],
nelec)
def main(args):
"""Sanity check for afqmc Hamiltonian.
Parameters
----------
args : list of strings
command-line arguments.
"""
options = parse_args(args)
hamil = read_qmcpack_hamiltonian(options.input)
if hamil is None:
sys.exit(1)
nerror = 0
for k, v in hamil.items():
if v is None:
nerror += 1
if nerror > 0:
print("Found {:} non fatal error reading Hamiltonian file.".format(
nerror))
sys.exit(1)
else:
sys.exit(0)
def main(args):
"""Convert FCIDUMP to QMCPACK readable Hamiltonian format.
Parameters
----------
args : list of strings
command-line arguments.
"""
options = parse_args(args)
hamil = read_qmcpack_hamiltonian(options.input_file)
if hamil is None:
sys.exit()
if hamil.get('qk_k2') is None:
write_fcidump(options.output_file,
hamil['hcore'],
hamil['chol'],
hamil['enuc'],
hamil['nmo'],
hamil['nelec'],
tol=options.tol,
sym=options.symm,
cplx=options.cplx,
paren=options.cplx_paren)
else:
write_fcidump_kpoint(options.output_file,
hamil['hcore'],
hamil['chol'],
hamil['enuc'],
hamil['nmo'],
hamil['nelec'],
hamil['nmo_pk'],
hamil['qk_k2'],
tol=options.tol,
sym=options.symm,
cplx=options.cplx,
paren=options.cplx_paren)