def test_dmrg_simple(self):
dmrg_tmpdir = 'dmrg_tmp/'
if not os.path.exists(dmrg_tmpdir):
os.mkdir(dmrg_tmpdir)
with pydmrg.capture_stdout() as stdout:
dmrg_env = pydmrg.DMRGEnv()
dmrg_env.scratch_prefix = dmrg_tmpdir
dmrg_env.sym = 'd2h'
dmrg_env.outputlevel = 1
dmrg_env.sweep_iter_schedule = [0 ,8 ,18 ]
dmrg_env.sweep_state_schedule = [20 ,50 ,100 ]
dmrg_env.sweep_qstate_schedule = [0 ,0 ,0 ]
dmrg_env.davidson_tol_schedule = [1e-6 ,1e-8 ,1e-8 ]
dmrg_env.noise_schedule = [1e-6 ,1e-7 ,1e-8 ]
dmrg_env.additional_noise = [0 ,0 ,0 ]
dmrg_env.maxiter = 30
dmrg_env.update_dmrginp('FCIDUMP-1')
e = pydmrg.dmrg_single(dmrg_env)
shutil.rmtree(dmrg_tmpdir)
self.assertAlmostEqual(e, -17.1051637293, 10)
def test_dmrg_simple(self):
dmrg_tmpdir = 'dmrg_tmp/'
if not os.path.exists(dmrg_tmpdir):
os.mkdir(dmrg_tmpdir)
with pydmrg.capture_stdout() as stdout:
dmrg_env = pydmrg.DMRGEnv()
dmrg_env.scratch_prefix = dmrg_tmpdir
dmrg_env.sym = 'd2h'
dmrg_env.outputlevel = 1
dmrg_env.sweep_iter_schedule = [0, 8, 18]
dmrg_env.sweep_state_schedule = [20, 50, 100]
dmrg_env.sweep_qstate_schedule = [0, 0, 0]
dmrg_env.davidson_tol_schedule = [1e-6, 1e-8, 1e-8]
dmrg_env.noise_schedule = [1e-6, 1e-7, 1e-8]
dmrg_env.additional_noise = [0, 0, 0]
dmrg_env.maxiter = 30
dmrg_env.update_dmrginp('FCIDUMP-1')
e = pydmrg.dmrg_single(dmrg_env)
shutil.rmtree(dmrg_tmpdir)
self.assertAlmostEqual(e, -17.10516373008, 10)
with pydmrg.capture_stdout() as stdout:
dmrg_env = pydmrg.DMRGEnv()
dmrg_env.scratch_prefix = dmrg_tmpdir
dmrg_env.sym = 'd2h'
dmrg_env.outputlevel = 1
dmrg_env.sweep_iter_schedule = [0 ,8 ,18 ]
dmrg_env.sweep_state_schedule = [20 ,50 ,100 ]
dmrg_env.sweep_qstate_schedule = [0 ,0 ,0 ]
dmrg_env.davidson_tol_schedule = [1e-6 ,1e-8 ,1e-8 ]
dmrg_env.noise_schedule = [1e-6 ,1e-7 ,1e-8 ]
dmrg_env.additional_noise = [0 ,0 ,0 ]
dmrg_env.maxiter = 30
dmrg_env.update_dmrginp('FCIDUMP-1')
pydmrg.dmrg_single(dmrg_env)
class KnowValues(unittest.TestCase):
def test_load(self):
wfn = pydmrg.Wavefunction()
wfn.load(5, 7, 0, prefix=dmrg_tmpdir)
self.assertEqual(wfn.deltaQuantum.particleNumber, 4)
self.assertEqual(wfn.deltaQuantum.totalSpin, 0)
self.assertEqual(wfn.stateInfo.totalStates, 3)
#mat = wfn.stateInfo.allowedQuanta.copy()
#mat[1,1] = mat[2,5] = mat[3,0] = mat[3,6] = False
#self.assertTrue(not mat.any())
diff = wfn.stateInfo.quantaStates - numpy.array([1, 1, 1],dtype=int)
self.assertEqual(abs(diff).sum(), 0)
with pydmrg.capture_stdout() as stdout:
dmrg_env = pydmrg.DMRGEnv()
dmrg_env.scratch_prefix = dmrg_tmpdir
dmrg_env.sym = 'd2h'
dmrg_env.outputlevel = 1
dmrg_env.sweep_iter_schedule = [0, 8, 18]
dmrg_env.sweep_state_schedule = [20, 50, 100]
dmrg_env.sweep_qstate_schedule = [0, 0, 0]
dmrg_env.davidson_tol_schedule = [1e-6, 1e-8, 1e-8]
dmrg_env.noise_schedule = [1e-6, 1e-7, 1e-8]
dmrg_env.additional_noise = [0, 0, 0]
dmrg_env.maxiter = 30
dmrg_env.update_dmrginp('FCIDUMP-1')
pydmrg.dmrg_single(dmrg_env)
class KnowValues(unittest.TestCase):
def test_load(self):
wfn = pydmrg.Wavefunction()
wfn.load(5, 7, 0, prefix=dmrg_tmpdir)
self.assertEqual(wfn.deltaQuantum.particleNumber, 4)
self.assertEqual(wfn.deltaQuantum.totalSpin, 0)
self.assertEqual(wfn.stateInfo.totalStates, 3)
#mat = wfn.stateInfo.allowedQuanta.copy()
#mat[1,1] = mat[2,5] = mat[3,0] = mat[3,6] = False
#self.assertTrue(not mat.any())
diff = wfn.stateInfo.quantaStates - numpy.array([1, 1, 1], dtype=int)
self.assertEqual(abs(diff).sum(), 0)