Module objective 

Objective function and gradient computation. Exact port of computef.f90, computeg.f90, fparc.f90, gparc.f90.

Traits

Objective

Abstracts the packer’s objective function so the optimizer can talk to any (f, g) oracle, not just PackContext.

Functions

compute_f

Compute objective function value and update sys.xcart. Port of computef.f90.

compute_fg

Compute objective function value and gradient in one pass over geometry/state. This avoids rebuilding Cartesian coordinates and cell lists twice.

compute_g

Compute gradient g from current system state. Port of computeg.f90.