qs_density_fit.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_density_fit
	Constrained fitting of a real-space density by an AO density matrix. This is a dense reference implementation with cubic spectral projections.

Functions/Subroutines
subroutine, public	qs_density_fit::fit_constrained_density (qs_env, rho_struct, max_iter, eps_rms, step_size, max_backtrack)
	Fits the density currently stored in rho_struct with a spin-restricted AO density matrix. The density matrix is projected in an orthonormal AO representation onto 0 <= P <= 2 and Tr(P) = Ne after every gradient step.
subroutine, public	qs_density_fit::fit_relative_entropy_density (qs_env, rho_struct, prior_hamiltonian, temperature, entropy_weight, max_iter, eps_rms, step_size, max_backtrack)
	Reconstructs an AO density matrix using the Fermi matrix of H[n_cube] as a fermionic relative-entropy prior.