Python package for making QDng calculations inputs
Module:
inpxml.py: InpXML class with methods designed for the creation of xml structures intended as input files for quantum chemistry calculations with QDng package. Requires lxml.
Example:
In: mCO = 1240 T = {'head':'T', 'name':"GridNablaSq", 'mass':mCO} Vg = {'head':'V', 'name':"GridPotential", 'file':'pot_Vg'} Ve = {'head':'V', 'name':"GridPotential", 'file':'pot_Ve'} mel = {'head':'m0.0', 'name':'Sum', 'Opes':[T, Vg]}
Hparams = {'type':'Sum', 'Mels':mel}
WFpar = {'type':'file', 'states':1, 'file':'wfguess', 'normalize':False}
propapar = {'dt': 0.165697, 'steps': 500, 'wcycle': 100, 'dir': 'propa_files', 'nfile': 'norm'}
prop = InpXML()
prop.program('propa', propapar, WFpar)
prop.propagation('Cheby', Hparams)
prop.addfilter('filterpost', {'expeconly':{'name':'Flux', 'int':'True'}})
prop.show()
Out:
<qdng>
<propa dt="0.165697" steps="500" wcycle="100" dir="propa_files" nfile="norm">
<propagator name="Cheby">
<hamiltonian name="Sum">
<T name="GridNablaSq" mass="1240"/>
<V name="GridPotential" file="pot_Vg"/>
</hamiltonian>
</propagator>
<wf file="wfguess"/>
<filterpost>
<expeconly name="Flux" int="True"/>
</filterpost>
</propa>
</qdng>
1 maintainer
Metadata
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Release files for pqinput 0.0.321
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