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Merge pull request #55 from s-kuberski/feature/rwf

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Ensure correctness of idl in RWFs and t0
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Fabian Joswig 2022-02-04 09:27:31 +00:00 • committed by GitHub
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1 changed files with 86 additions and 21 deletions
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107
pyerrors/input/openQCD.py
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@ -3,6 +3,7 @@ import fnmatch
import re import re
import struct import struct
import numpy as np # Thinly-wrapped numpy import numpy as np # Thinly-wrapped numpy
import warnings
import matplotlib.pyplot as plt import matplotlib.pyplot as plt
from matplotlib import gridspec from matplotlib import gridspec
from ..obs import Obs from ..obs import Obs
@ -69,8 +70,7 @@ def read_rwms(path, prefix, version='2.0', names=None, **kwargs):
r_start = kwargs.get('r_start') r_start = kwargs.get('r_start')
if len(r_start) != replica: if len(r_start) != replica:
raise Exception('r_start does not match number of replicas') raise Exception('r_start does not match number of replicas')
# Adjust Configuration numbering to python index r_start = [o if o else None for o in r_start]
r_start = [o - 1 if o else None for o in r_start]
else: else:
r_start = [None] * replica r_start = [None] * replica
@ -105,6 +105,10 @@ def read_rwms(path, prefix, version='2.0', names=None, **kwargs):
deltas = [] deltas = []
configlist = []
r_start_index = []
r_stop_index = []
for rep in range(replica): for rep in range(replica):
tmp_array = [] tmp_array = []
with open(path + '/' + ls[rep], 'rb') as fp: with open(path + '/' + ls[rep], 'rb') as fp:
@ -141,15 +145,13 @@ def read_rwms(path, prefix, version='2.0', names=None, **kwargs):
if not struct.unpack('i', fp.read(4))[0] == 0: if not struct.unpack('i', fp.read(4))[0] == 0:
print('something is wrong!') print('something is wrong!')
if r_start[rep] is None: configlist.append([])
r_start[rep] = 0
while 0 < 1: while 0 < 1:
t = fp.read(4) t = fp.read(4)
if len(t) < 4: if len(t) < 4:
break break
if print_err: config_no = struct.unpack('i', t)[0]
config_no = struct.unpack('i', t) configlist[-1].append(config_no)
for i in range(nrw): for i in range(nrw):
if(version == '2.0'): if(version == '2.0'):
tmpd = _read_array_openQCD2(fp) tmpd = _read_array_openQCD2(fp)
@ -179,14 +181,37 @@ def read_rwms(path, prefix, version='2.0', names=None, **kwargs):
print('Sources:', np.exp(-np.asarray(tmp_rw))) print('Sources:', np.exp(-np.asarray(tmp_rw)))
print('Partial factor:', tmp_nfct) print('Partial factor:', tmp_nfct)
tmp_array[i].append(tmp_nfct) tmp_array[i].append(tmp_nfct)
if r_start[rep] is None:
r_start_index.append(0)
else:
try:
r_start_index.append(configlist[-1].index(r_start[rep]))
except ValueError:
raise Exception('Config %d not in file with range [%d, %d]' % (
r_start[rep], configlist[-1][0], configlist[-1][-1])) from None
if r_stop[rep] is None: if r_stop[rep] is None:
r_stop[rep] = len(tmp_array[0]) r_stop_index.append(len(configlist[-1]) - 1)
else:
try:
r_stop_index.append(configlist[-1].index(r_stop[rep]))
except ValueError:
raise Exception('Config %d not in file with range [%d, %d]' % (
r_stop[rep], configlist[-1][0], configlist[-1][-1])) from None
for k in range(nrw): for k in range(nrw):
deltas[k].append(tmp_array[k][r_start[rep]:r_stop[rep]][::r_step]) deltas[k].append(tmp_array[k][r_start_index[rep]:r_stop_index[rep]][::r_step])
if np.any([len(np.unique(np.diff(cl))) != 1 for cl in configlist]):
raise Exception('Irregular spaced data in input file!', [len(np.unique(np.diff(cl))) for cl in configlist])
stepsizes = [list(np.unique(np.diff(cl)))[0] for cl in configlist]
if np.any([step != 1 for step in stepsizes]):
warnings.warn('Stepsize between configurations is greater than one!' + str(stepsizes), RuntimeWarning)
print(',', nrw, 'reweighting factors with', nsrc, 'sources') print(',', nrw, 'reweighting factors with', nsrc, 'sources')
result = [] result = []
idl = [range(r_start[rep] + 1, r_stop[rep] + 1, r_step) for rep in range(replica)] idl = [range(configlist[rep][r_start_index[rep]], configlist[rep][r_stop_index[rep]], r_step) for rep in range(replica)]
for t in range(nrw): for t in range(nrw):
result.append(Obs(deltas[t], rep_names, idl=idl)) result.append(Obs(deltas[t], rep_names, idl=idl))
return result return result
@ -201,7 +226,12 @@ def extract_t0(path, prefix, dtr_read, xmin,
The data around the zero crossing of t^2<E> - 0.3 The data around the zero crossing of t^2<E> - 0.3
is fitted with a linear function is fitted with a linear function
from which the exact root is extracted. from which the exact root is extracted.
Only works with openQCD v 1.2. Only works with openQCD
It is assumed that one measurement is performed for each config.
If this is not the case, the resulting idl, as well as the handling
of r_start, r_stop and r_step is wrong and the user has to correct
this in the resulting observable.
Parameters Parameters
---------- ----------
@ -238,6 +268,11 @@ def extract_t0(path, prefix, dtr_read, xmin,
files performed if given. files performed if given.
plot_fit : bool plot_fit : bool
If true, the fit for the extraction of t0 is shown together with the data. If true, the fit for the extraction of t0 is shown together with the data.
assume_thermalization : bool
If True: If the first record divided by the distance between two measurements is larger than
1, it is assumed that this is due to thermalization and the first measurement belongs
to the first config (default).
If False: The config numbers are assumed to be traj_number // difference
""" """
ls = [] ls = []
@ -262,7 +297,7 @@ def extract_t0(path, prefix, dtr_read, xmin,
r_start = kwargs.get('r_start') r_start = kwargs.get('r_start')
if len(r_start) != replica: if len(r_start) != replica:
raise Exception('r_start does not match number of replicas') raise Exception('r_start does not match number of replicas')
r_start = [o - 1 if o else None for o in r_start] r_start = [o if o else None for o in r_start]
else: else:
r_start = [None] * replica r_start = [None] * replica
@ -291,6 +326,10 @@ def extract_t0(path, prefix, dtr_read, xmin,
Ysum = [] Ysum = []
configlist = []
r_start_index = []
r_stop_index = []
for rep in range(replica): for rep in range(replica):
with open(path + '/' + ls[rep], 'rb') as fp: with open(path + '/' + ls[rep], 'rb') as fp:
@ -312,15 +351,13 @@ def extract_t0(path, prefix, dtr_read, xmin,
Ysl = [] Ysl = []
if r_start[rep] is None: configlist.append([])
r_start[rep] = 0
cfgcount = -1
while 0 < 1: while 0 < 1:
t = fp.read(4) t = fp.read(4)
if(len(t) < 4): if(len(t) < 4):
break break
nc = struct.unpack('i', t)[0] nc = struct.unpack('i', t)[0]
configlist[-1].append(nc)
t = fp.read(8 * tmax * (nn + 1)) t = fp.read(8 * tmax * (nn + 1))
if kwargs.get('plaquette'): if kwargs.get('plaquette'):
@ -332,16 +369,44 @@ def extract_t0(path, prefix, dtr_read, xmin,
Ysl.append(struct.unpack('d' * tmax * (nn + 1), t)) Ysl.append(struct.unpack('d' * tmax * (nn + 1), t))
t = fp.read(8 * tmax * (nn + 1)) t = fp.read(8 * tmax * (nn + 1))
cfgcount += 1
if r_stop[rep] is None:
r_stop[rep] = cfgcount
Ysum.append([]) Ysum.append([])
for i, item in enumerate(Ysl): for i, item in enumerate(Ysl):
Ysum[-1].append([np.mean(item[current + xmin: Ysum[-1].append([np.mean(item[current + xmin:
current + tmax - xmin]) current + tmax - xmin])
for current in range(0, len(item), tmax)]) for current in range(0, len(item), tmax)])
idl = [range(r_start[rep] + 1, r_stop[rep] + 1, r_step) for rep in range(len(r_start))] diffmeas = configlist[-1][-1] - configlist[-1][-2]
configlist[-1] = [item // diffmeas for item in configlist[-1]]
if kwargs.get('assume_thermalization', True) and configlist[-1][0] > 1:
warnings.warn('Assume thermalization and that the first measurement belongs to the first config.')
offset = configlist[-1][0] - 1
configlist[-1] = [item - offset for item in configlist[-1]]
if r_start[rep] is None:
r_start_index.append(0)
else:
try:
r_start_index.append(configlist[-1].index(r_start[rep]))
except ValueError:
raise Exception('Config %d not in file with range [%d, %d]' % (
r_start[rep], configlist[-1][0], configlist[-1][-1])) from None
if r_stop[rep] is None:
r_stop_index.append(len(configlist[-1]) - 1)
else:
try:
r_stop_index.append(configlist[-1].index(r_stop[rep]))
except ValueError:
raise Exception('Config %d not in file with range [%d, %d]' % (
r_stop[rep], configlist[-1][0], configlist[-1][-1])) from None
if np.any([len(np.unique(np.diff(cl))) != 1 for cl in configlist]):
raise Exception('Irregular spaced data in input file!', [len(np.unique(np.diff(cl))) for cl in configlist])
stepsizes = [list(np.unique(np.diff(cl)))[0] for cl in configlist]
if np.any([step != 1 for step in stepsizes]):
warnings.warn('Stepsize between configurations is greater than one!' + str(stepsizes), RuntimeWarning)
idl = [range(configlist[rep][r_start_index[rep]], configlist[rep][r_stop_index[rep]], r_step) for rep in range(replica)]
t2E_dict = {} t2E_dict = {}
for n in range(nn + 1): for n in range(nn + 1):
samples = [] samples = []
@ -349,7 +414,7 @@ def extract_t0(path, prefix, dtr_read, xmin,
samples.append([]) samples.append([])
for cnfg in rep: for cnfg in rep:
samples[-1].append(cnfg[n]) samples[-1].append(cnfg[n])
samples[-1] = samples[-1][r_start[nrep]:r_stop[nrep]][::r_step] samples[-1] = samples[-1][r_start_index[nrep]:r_stop_index[nrep]][::r_step]
new_obs = Obs(samples, rep_names, idl=idl) new_obs = Obs(samples, rep_names, idl=idl)
t2E_dict[n * dn * eps] = (n * dn * eps) ** 2 * new_obs / (spatial_extent ** 3) - 0.3 t2E_dict[n * dn * eps] = (n * dn * eps) ** 2 * new_obs / (spatial_extent ** 3) - 0.3