atom_optimization.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	atom_optimization::atom_history_type

Modules
module	atom_optimization
	Optimizer for the atomic code.

Functions/Subroutines
pure subroutine, public	atom_optimization::atom_history_init (history, optimization, matrix)
	Initialise a circular buffer to keep Kohn-Sham and density matrices from previous iteration.
pure subroutine, public	atom_optimization::atom_history_update (history, pmat, fmat, emat, energy, error)
	Add matrices from the current iteration into the circular buffer.
pure subroutine, public	atom_optimization::atom_history_release (history)
	Release circular buffer to keep historic matrices.
subroutine, public	atom_optimization::atom_opt_fmat (fmat, history, err)
	Construct a Kohn-Sham matrix for the next iteration based on the historic data.