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Fix some bugs in EIG calculator. 

Now we can use either standard inversion or power method to
compute the spectral radii and plot the results.
This commit is contained in:
Sylvain Tricot 2020-03-11 11:08:17 +01:00
parent 4b63973c9f
commit ff600a2e3d
4 changed files with 39 additions and 17 deletions
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6
src/msspec/calcio.py
View File

@ -594,7 +594,7 @@ class SpecIO(object):
else:
nlines = 1
table = np.chararray((nlines, 4), unicode=True)
table[:] = str(p.get_parameter('eigval_ispectrum_ne').default)
table[:] = str(p.get_parameter('eigval_ispectrum_ne').value)
for i in range(nlines):
line = create_line("I_SPECTRUM(NE)")
for j, o in enumerate((9, 19, 29, 39)):
@ -944,8 +944,8 @@ class SpecIO(object):
skip = rows2skip[spectro]
data = np.loadtxt(filename, skiprows=skip, unpack=True)
#if len(data.shape) <= 1:
# data = data.reshape((1, data.shape[0]))
if len(data.shape) <= 1:
data = data.reshape((2,-1))
return data
def load_facdif(self, filename='facdif1.dat'):

7
src/msspec/calculator.py
View File

@ -916,6 +916,10 @@ class _EIG(_MSCALCULATOR):
self.spectroscopy_parameters.set_parameter('level', level)
# ensure that if the alogorithm is 'inversion' the IPWM must be set to 0
if self.global_parameters.algorithm.lower() == 'inversion':
self.spec_parameters.eigval_ipwm = 0
self.get_tmatrix()
self.run_spec()
@ -939,7 +943,8 @@ class _EIG(_MSCALCULATOR):
title = 'Spectral radii versus kinetic energy'
xlabel = r'Kinetic energy (eV)'
ylabel = r'Spectral radius'
view = dset.add_view("Spectral radius", title=title, xlabel=xlabel, ylabel=ylabel)
view = dset.add_view("Spectral radius", title=title, xlabel=xlabel, ylabel=ylabel,
marker='o')
view.select('energy', 'spectral_radius')
# add the cluster to the dataset

40
src/msspec/parameters.py
View File

@ -575,7 +575,7 @@ class SpecParameters(BaseParameters):
fmt='d'),
Parameter('calc_igr', types=int, limits=[0, 2], default=0, fmt='d'),
Parameter('calc_iren', types=int, limits=[0, 4], default=1, fmt='d'),
Parameter('calc_iren', types=int, limits=[0, 5], default=1, fmt='d'),
Parameter('calc_nren', types=int, limits=[1, None], default=1, fmt='d'),
Parameter('calc_renr', types=float, limits=[None, None], default=1., fmt='.3f'),
Parameter('calc_reni', types=float, limits=[None, None], default=0., fmt='.3f'),
@ -1384,18 +1384,14 @@ class CalculationParameters(BaseParameters):
The scattering order. Only meaningful for the 'expansion' algorithm.
Its value is limited to 10.""")),
Parameter('renormalization_mode', allowed_values=(None, 'G_n', 'Sigma_n',
'Z_n', 'K^2'),
'Z_n', 'Pi_1', 'Lowdin'),
types=(type(None), str), default=None,
doc=textwrap.dedent("""
Enable the calculation of the coefficients for the renormalization of
the multiple scattering series.
You can choose to renormalize in terms of the :math:`\\Sigma_n`, the
:math:`G_n`, the :math:`Z_n` or the Lowdin :math:`K^2` matrices.
.. note::
Please note that the last two renormalization methods only work
for the Eigen Value mode.""")),
You can choose to renormalize in terms of the :math:`G_n`, the
:math:`\\Sigma_n`, the :math:`Z_n`, the :math:`\\Pi_1` or the Lowdin
:math:`K^2` matrices""")),
Parameter('renormalization_omega', types=(int,float,complex),
default=1.+0j,
doc=textwrap.dedent("""
@ -1530,18 +1526,21 @@ class CalculationParameters(BaseParameters):
'G_n' : 1,
'Sigma_n': 2,
'Z_n' : 3,
'K^2' : 4}
'Pi_1' : 4,
'Lowdin' : 5}
# Check that the method is neither 'Z_n' nor 'K^2' for other
# 'spetroscopy' than EIG
try:
if (self.global_parameters.spectroscopy == 'PED'
and self.global_parameters.algorithm == 'expansion'):
assert( p.value in (None, 'Sigma_n', 'G_n') )
#assert( p.value in (None, 'Sigma_n', 'G_n') )
assert( p.value in p.allowed_values)
elif (self.global_parameters.spectroscopy == 'EIG'
and self.global_parameters.algorithm == 'inversion'):
and self.global_parameters.algorithm == 'power'):
assert( p.value in p.allowed_values)
else:
assert( p.value is None )
print(iren_map[p.value])
self.spec_parameters.calc_iren = iren_map[p.value]
LOGGER.info("Renormalization activated with \'{}\' method".format(p.value))
except AssertionError:
@ -1794,6 +1793,14 @@ class EIGParameters(BaseParameters):
Parameter('kernel_matrix_spectrum', types=(bool,), default=False, doc=textwrap.dedent("""
Whether to output the kernel matrix spectrum for each energy point.
""")),
Parameter('method', types=(str,), default='EPSI',
allowed_values=['AITK', 'RICH', 'SALZ', 'EPSI', 'EPSG',
'RHOA', 'THET', 'LEGE', 'CHEB', 'OVER',
'DURB', 'DLEV', 'TLEV', 'ULEV', 'VLEV',
'ELEV', 'EULE', 'GBWT', 'VARI', 'ITHE',
'EALG'],
doc=textwrap.dedent("""The convergence acceleration scheme to be used.
""")),
)
BaseParameters.__init__(self)
self.add_parameters(*parameters)
@ -1811,3 +1818,12 @@ class EIGParameters(BaseParameters):
self.spec_parameters.ped_li = li
self.spec_parameters.ped_so = so
self.spec_parameters.extra_level = p.value
def bind_method(self, p):
self.spec_parameters.eigval_method = p.value
def bind_kernel_matrix_spectrum(self, p):
value = int(p.value)
self.spec_parameters.eigval_ispectrum_ne = value

3
src/msspec/spec/fortran/eig/pw/do_main.f
View File

@ -1229,7 +1229,8 @@ c ENDIF
C
IF((ISOM.NE.0).OR.(NFICHLEC.EQ.1)) CLOSE(IUO1)
IF(ISOM.NE.0) CLOSE(IUO2)
STOP
CST STOP
return
C
1 WRITE(IUO1,60)
STOP