def find_stable_Smat_poles(self):
cal = rk.get_asym_calc(cu.hartrees, [0, 0])
csmat = rw.get_Smat_fun(1.0, 2.0, 2.0, cal, 1.0)
dsmat = csmat.discretise(1., 8., 100)
rk.get_tool(rk.mcsmatfit, dsmat, archive_root=TEST_ROOT, silent=True)
rk.get_tool(rk.mcsmatfit, dsmat, archive_root=TEST_ROOT, silent=True)
dsmat.asymcalc.units = cu.rydbergs
self.assertRaises(Exception,
rk.get_tool,
rk.mcsmatfit,
dsmat,
archive_root=TEST_ROOT,
silent=True)
def runTest(self):
asymcalc = chanutil.AsymCalc(chanutil.hartrees, thresholds=[0.,2.])
fun = radwell.get_Smat_fun(1., 2., 2., asymcalc, 1.)
expect_mat = radwell.nw.matrix([[1., 0.],[0., -13.56891277]])
got_mat = fun(0.)
self.assertTrue(radwell.nw.np.allclose(got_mat,expect_mat))
expect_mat = radwell.nw.matrix(\
[[-0.92934972-0.36920061j, 3.95429415+5.82581759j],
[3.95429415+5.82581759j, -22.30580611-24.7882964j]])
got_mat = fun(1.8)
self.assertTrue(radwell.nw.np.allclose(got_mat,expect_mat))
expect_mat = radwell.nw.matrix(\
[[0.17030364+0.94186257j, -0.26879527-0.10789196j],
[-0.26879527-0.10789196j, -0.77423472+0.56273353j]])
got_mat = fun(3.0)
self.assertTrue(radwell.nw.np.allclose(got_mat,expect_mat))
def runTest(self):
asymcalc = chanutil.AsymCalc(chanutil.hartrees, [0, 0])
fun = radwell.get_Smat_fun(1., 2., 2., asymcalc, 1.)
expect_mat = radwell.nw.matrix([[1., 0.], [0., 1.]])
got_mat = fun(0.)
self.assertTrue(radwell.nw.np.allclose(got_mat, expect_mat))
expect_mat = radwell.nw.matrix(\
[[-0.31507906+0.89937359j, -0.28602697-0.10020431j],
[-0.28602697-0.10020431j, -0.31507906+0.89937359j]])
got_mat = fun(1.8)
self.assertTrue(radwell.nw.np.allclose(got_mat, expect_mat))
expect_mat = radwell.nw.matrix(\
[[0.1665721+0.95554805j, -0.23965872+0.04177755j],
[-0.23965872+0.04177755j, 0.1665721+0.95554805j]])
got_mat = fun(3.0)
self.assertTrue(radwell.nw.np.allclose(got_mat, expect_mat))
def find_stable_Smat_poles(self):
cal = rk.get_asym_calc(cu.hartrees, [0,0])
csmat = rw.get_Smat_fun(1.0,2.0,2.0,cal,1.0)
dsmat = csmat.discretise(1.,8.,100)
mcsmatfit = rk.get_tool(rk.mcsmatfit, dsmat, archive_root=TEST_ROOT,
silent=True)
mcsmatfit.get_elastic_Smat(6)
cfins = mcsmatfit.get_elastic_Fins(range(2,10,2))
mcsmatfit.find_stable_Smat_poles(cfins)
self.assertFalse(mcsmatfit.all_coeffs_loaded)
self.assertFalse(mcsmatfit.all_roots_loaded)
cfins = mcsmatfit.get_elastic_Fins(range(2,10,2))
self.assertTrue(mcsmatfit.all_coeffs_loaded)
# False because we haven't called find_stable_Smat_poles yet
self.assertFalse(mcsmatfit.all_roots_loaded)
roots = mcsmatfit.find_Fin_roots(cfins)
mcsmatfit.find_stable_Smat_poles(roots)
self.assertTrue(mcsmatfit.all_roots_loaded)
def find_stable_Smat_poles(self):
cal = rk.get_asym_calc(cu.hartrees, [0,0])
csmat = rw.get_Smat_fun(1.0,2.0,2.0,cal,1.0)
dsmat = csmat.discretise(1.,8.,100)
mcsmatfit = rk.get_tool(rk.mcsmatfit, dsmat, archive_root=TEST_ROOT,
silent=True)
cfins = mcsmatfit.get_elastic_Fins(range(2,4,2))
mcsmatfit.find_stable_Smat_poles(cfins)
# Import again with same config and check no exception
rk.get_tool(rk.mcsmatfit, dsmat, archive_root=TEST_ROOT, silent=True)
testPath = fileDir+os.sep+"test_mcsmatfit_data1"+os.sep+"default.yaml"
self.assertRaises(Exception, rk.get_tool, rk.mcsmatfit, dsmat,
archive_root=TEST_ROOT, param_file_path=testPath,
silent=True)
testPath = fileDir+os.sep+"test_mcsmatfit_data2"+os.sep+"default.yaml"
self.assertRaises(Exception, rk.get_tool, rk.mcsmatfit, dsmat,
archive_root=TEST_ROOT, param_file_path=testPath,
silent=True)
input_data_file = "kmatrix_input_pbq.txt"
ang_mom = [1,3,3]
sl = slice(0,624)
num_plot_points = 312
param_path = "test_configuration_2.yaml"
else:
raise Exception(exceptStr)
rk.use_mpmath_types(dps=100)
if input_data_file is None:
# System is a radial well
# Get a calculator with units and channel angular momentum
calc = rk.get_asym_calc(rk.hartrees, ang_mom)
# Get a function pointer for the S matrix
csmat = tcrw.get_Smat_fun(1.0, 2.0, 2.0, calc, 1.0)
# Initialise the data into the required container
dmat = rk.get_dmat_from_continuous(rk.Smat, csmat, calc, 1., 8., 1200,
desc_str)
else:
# System is a molecule
# Read in the K matrix data
# Get a calculator with units and channel angular momentum
calc = rk.get_asym_calc(rk.rydbergs, ang_mom)
kmatdict,_ = rmol.read_Kmats(input_data_file)
# Initialise the data into the required container
dmat = rk.get_dmat_from_discrete(rk.Kmat, kmatdict, calc, desc_str)
# Slice the data set
if sl is not None:
dmat = dmat[sl]
rk.safe_mode = False
import channelutil as cu
import twochanradialwell as rw
if len(sys.argv) > 1 and sys.argv[1] == "mpmath":
cu.use_mpmath_types()
print "mpmath"
else:
print "python"
TEST_ROOT = "chart"
if os.path.isdir(TEST_ROOT):
shutil.rmtree(TEST_ROOT)
cal = cu.AsymCalc(cu.hartrees, [0, 0])
csmat = rw.get_Smat_fun(1.0, 2.0, 2.0, cal, 1.0)
print "Plot all data as S-matrix, direct from continuous data. No archive."
chart = rk.get_tool(rk.chart, csmat)
chart.plot_Smatrix()
print "Use discretised data."
dsmat = csmat.discretise(1., 8., 100)
chart = rk.get_tool(rk.chart, dsmat)
print "Plot all data as S-matrix. No archive. Row."
chart.plot_Smatrix(i=0)
print "Archive created"
chart = rk.get_tool(rk.chart, dsmat, TEST_ROOT)
def get_dsmat(self):
cal = rk.get_asym_calc(cu.hartrees, [0, 0])
csmat = rw.get_Smat_fun(1.0, 2.0, 2.0, cal, 1.0)
return csmat.discretise(1., 8., 100)
