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Commit 8ed40576 authored by Honghui Shang's avatar Honghui Shang
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etotal is added for QboxParser.

parent 4094dfb6
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......@@ -262,9 +262,9 @@ def build_QboxMainFileSimpleMatcher():
# (3.3) submatcher for OUPUT totalenergy
####################################################################
totalenergySubMatcher = SM(name = 'Totalenergy',
startReStr = r"\s*Optimization Cycle",
startReStr = r"\s*total_electronic_charge",
subMatchers = [
SM(r"\s*opt==\s+[0-9]+\s+(?P<energy_total__hartree>[-+0-9.eEdD]+)\s+[-+0-9.eEdD]+\s+[-+0-9.eEdD]+\s+[-+0-9.eEdD]+", repeats = True)
SM(r"\s*<etotal>\s+(?P<energy_total__hartree>[-+0-9.eEdD]+)\s+</etotal>",repeats = True )
])
......@@ -321,16 +321,34 @@ def build_QboxMainFileSimpleMatcher():
subMatchers = [
#-----------(1) header---------------------
headerSubMatcher
headerSubMatcher,
#----------(2.1) INPUT : geometry----------
#----------(2.1) INPUT : geometry in *.r----------
#geometrySubMatcher,
#----------(2.2) INPUT : control-----------
#----------(2.2) INPUT : method in *.i-----------
#calculationMethodSubMatcher,
SM(name = "single configuration matcher",
startReStr = r"\s*<iteration count*",
#endReStr = r"\s*~~~~~~~~*\s*End Computing SCF Energy/Gradient\s*~~~~~~~~~~*",
repeats = True,
sections = ['section_single_configuration_calculation'],
subMatchers = [
#----------(3.1) OUTPUT : SCF----------------------
#scfSubMatcher,
#----------(3.2) OUTPUT : eigenvalues--------------
#eigenvalueSubMatcher,
#----------(3.4) OUTPUT : relaxation_geometry----------------------
#geometryrelaxationSubMatcher,
###---???shanghui find this will mismacth the frequencies geometry.
#----------(3.3) OUTPUT : totalenergy--------------
totalenergySubMatcher
]
),
#----------(3.6) OUTPUT : frequencies----------------------
]) # CLOSING SM NewRun
......
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