scnc
/
qmcpack
mirror of https://github.com/QMCPACK/qmcpack.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

nexus: move kecorr and add comments

This commit is contained in:
Jaron Krogel 2019-10-25 10:27:06 -04:00
parent 695e9a2011
commit 085feadf41
1 changed files with 25 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

33
nexus/bin/qmca
View File

@ -1847,10 +1847,15 @@ class DatAnalyzer(QBase):
stats.Variance = self.stat_value(v[nbe:])
#end if
# find finite size corrected energy
# Find finite size corrected energy
if 'LocalEnergy' in data and ('MPC' in data or 'KEcorr' in data):
ce = None
# Assume there is no correction that can be made
ce = None
# Attempt to make a correction that is right regardless of whether
# ElecElec/MPC are present or "physical" in QMCPACK's parlance.
if 'Kinetic' in data:
# Attempt to reconstruct the total energy w/o e-e contribution
non_ee_energies = self.non_ee_potentials
nee = data.Kinetic.copy()
for pot in self.non_ee_potentials:
@ -1858,7 +1863,12 @@ class DatAnalyzer(QBase):
nee += data[pot]
#end if
#end for
# allow the correction only if the local energy sum is correct
# Allow the correction only if the local energy sum is correct.
# This might not be possible if the non-e-e potential energy terms
# listed in non_ee_potentials are not comprehensive for whatever
# reason (e.g. the user included a new potential of their own making
# that qmca is not aware of).
le_recovered = False
le_ref = data.LocalEnergy.sum()
for ee in ('ElecElec','MPC'):
@ -1867,6 +1877,9 @@ class DatAnalyzer(QBase):
le_recovered |= abs((le_sum-le_ref)/le_ref)<1e-8
#end if
#end if
# Provided the local energy can be recovered, the corrected
# local energy is always correct if MPC is used when present.
if le_recovered:
ce = nee
if 'MPC' in data:
@ -1874,21 +1887,25 @@ class DatAnalyzer(QBase):
elif 'ElecElec' in data:
ce += data.ElecElec
#end if
if 'KEcorr' in data:
ce += data.KEcorr
#end if
#end if
#end if
# Fall back to using LocalEnergy alone in case attempt above is
# flawed due to imperfect knowledge. This case represents an
# assumption that MPC is used only as a post-correction.
if ce is None:
ce = data.LocalEnergy.copy()
if 'MPC' in data and 'ElecElec' in data:
ce += data.MPC - data.ElecElec
#end if
#end if
# If a correction is possible, store the data.
if ce is not None:
# Add in the kinetic energy correction, if present.
if 'KEcorr' in data:
ce += data.KEcorr
#end if
#end if
if ce is not None:
data.CorrectedEnergy = ce
stats.CorrectedEnergy = self.stat_value(ce[nbe:])
#end if