qs_harris_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_harris_methods
	Harris method calculations.

Functions/Subroutines
subroutine, public	qs_harris_methods::harris_energy_correction (qs_env, calculate_forces)
	...
subroutine, public	qs_harris_methods::harris_direct_density_matrix_energy (qs_env)
	Evaluates the fitted AO density matrix without solving a NONSCF eigenproblem.
subroutine, public	qs_harris_methods::harris_relative_entropy_reconstruction (qs_env)
	Builds H[n_cube] once and reconstructs the AO density matrix by minimizing a density residual regularized by fermionic relative entropy to its Fermi matrix.