Metadata-Version: 2.1
Name: pqinput
Version: 0.0.321
Summary: Create input files for QDng calculations
Home-page: https://gitlab.fysik.su.se/lucas.borges/inputxml
Author: Lucas Borges
Author-email: Lucas Borges <lucas.borges@fysik.su.se>
License: MIT
Project-URL: Homepage, https://gitlab.fysik.su.se/lucas.borges/pqinput
Keywords: qdng
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENSE.txt

# 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:
```xml
<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>
```



