qmctorch.scf.calculator package
Submodules
Module contents
- class qmctorch.scf.calculator.CalculatorBase(atoms, atom_coords, basis, scf, units, molname, calcname, savefile)[source]
Bases:
object
- class qmctorch.scf.calculator.CalculatorADF(atoms, atom_coords, basis, scf, units, molname, savefile)[source]
Bases:
CalculatorBase
- class qmctorch.scf.calculator.CalculatorADF2019(atoms, atom_coords, basis, scf, units, molname, savefile)[source]
Bases:
CalculatorADF
- class qmctorch.scf.calculator.CalculatorPySCF(atoms, atom_coords, basis, scf, units, molname, savefile)[source]
Bases:
CalculatorBase