Inverter

class CADMium.Inverter(grid, solver, optInv={})[source]

Bases: object

Inverter handles inversion algorithms

Variables

  • ~Inverter.vs (numpy array) – Kohn Sham Potential

  • ~Inverter.us (float) – Chemical Potential

  • ~Inverter.ts_WFI – Kinetic energy density using laplacian

  • ~Inverter.ts_WFII – Kinetic energy density using gradient

  • ~Inverter.Ts (float) – Kinetic Energy

Convergence and Algorithm Parameters

Use_Iterativelogical

Set to True to use iterative sovler with orbital invert or eigesolveinvert. Otherwise direct solver will be used which may take a long time for large grids.

Kvalfloag

Parameter for iterative preconditioner

TolLinsolvefloat

Tolerance for iterative solution to linear solve

MaxIterLinsolve: int

Maximum number of iterations for solution to linear solve

TolInvert: float

Requested tolerance for inversion

MaxIterInvert: int

Maximum iterations for inversions

ResFactor: 1e0

Determines choice of update in orbitalinvert

Methods Summary

invert(n0, vs0[, phi0, e0, ispin, Qi])

Do the inverstion

linresponse(n0, vs0, ispin)

Methods Documentation

invert(n0, vs0, phi0=[], e0=[], ispin=0, Qi=[])[source]

Do the inverstion

linresponse(n0, vs0, ispin)[source]