pqinput 0.0.3

Create input files for QDng calculations

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>