aseSHORT

Essential Dacapo
Minimal headers	from Dacapo import Dacapo
Minimal headers	from ASE import Atom, ListOfAtoms

Geometry setup
atomic positions	`ListOfAtoms()`	`a=ListOfAtoms(([Atom('El', (x, y, z)),...], periodic=True)` (x,y,z) internal coordinates; El- chemical symbol


reading old configuration	ReadAtoms()	`a = Dacapo.ReadAtoms('file')`
defining of the unit cell	`SetUnitCell()`	`a.SetUnitCell(a,b,c,)`
magnetic moment	SetSpinPolarized()	`a.SetSpins((1,1))`
accessing atomic properties	`GetCartesianPositions()`	`a[1].GetCartesianPosition()`
accessing atomic properties	`GetKineticEnergies()`
setting up calculations	`SetCalculator()`	`calc = Dacapo(atoms=a)`
	SetCalculator()	`a.SetCalculator(calc)`
		`a.GetPotentialEnergy()`
Charge related stuff
correction for a dipole	`DipoleCorrection()`	`calc.DipoleCorrection(`
moment in slab calculations		`mixingparameter=0.2,initialvalue=0.0)`
Electrostatic decoupling in 3D	`SetElectrostaticDecoupling()`	`calc.SetElectrostaticDecoupling(`
Electrostatic decoupling in 3D		`numberofgaussians=3,ecutoff=100)`
extra dipole for a slab	`ExternalDipolePotential()`
extra charge	`ExtraCharge()`
IO control
Naming files	`SetNetCDFFile()`	`calc.SetNetCDFFile('test.nc')`
Naming files	`SetTxtFile()`	`calc.SetTxtFile('test.txt')`
details to be saved	`PrintElectronicWorkfunction()`
	`CalculateAtomicDOS()`
	`PrintAtomProjectedDOS()`
Geometry optimization
atomic relaxation	`Dynamics`	`dyn = ConjugateGradient(a,fmax=number, lineMin=LM1(number))` default: `number=0.05`
external provided by ASE	ConjugateGradient(...)
	Converge()
		`dyn.Converge()`
	`SetSymmetryOff()`
unit cell stresses	`CalculateStress()`	`calc.CalculateStress(True)`
Electronic structure
Basic setup	`SetPlaneWaveCutoff()`	`calc.SetPlaneWaveCutoff(340)`
Basic setup	`SetNumberOfBands()`	`calc.SetNumberOfBands(N)` NO DEFAULT
XC functional	`SetXCFunctional(exc)`	`calc.SetXCFunctional('PW91')` also: `'VWN'`, `'PBE'`,`'RPBE'`
XC functional
k sampling	`SetBZKPoints(kpts)`	`calc.SetBZKPoints(8,8,8)` `MonkhorstPack` and `ChadiCohen`
k sampling		`calc.SetBZKPoints(8,8,8)` `MonkhorstPack` and `ChadiCohen`
efficiency		`calc.SetOccupationStatistics(` `'MethfesselPaxton')` default: `'FermiDirac'`
	SetPseudoPotential(PSP)

	`SetElectronicTemperature(temp)`	default: `temp=0.2 eV` [kT]
	`SetChargeMixing()`	`calc.SetChargeMixing(True)`default: `False`
		`calc.SetChargeMixing(True)`default: `False`
		`calc.SetKerkerPreconditioning(True)` default: `False`
		`calc.SetKerkerPreconditioning(True)` default: `False`
		calc.SetEigenvalueSolver('rmm-diis') default: `'eigsolve'`
		calc.SetEigenvalueSolver('rmm-diis') default: `'eigsolve'`
	`SetSpinPolarized()`	`calc.SetSpinPolarized(True)`