qs_density_fit Module Reference

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

Functions/Subroutines
subroutine, public	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	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.

Detailed Description

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

Author

CP2K developers group

Function/Subroutine Documentation

fit_constrained_density()

subroutine, public qs_density_fit::fit_constrained_density	(	type(qs_environment_type), pointer	qs_env,
		type(qs_rho_type), intent(inout)	rho_struct,
		integer, intent(in)	max_iter,
		real(kind=dp), intent(in)	eps_rms,
		real(kind=dp), intent(in)	step_size,
		integer, intent(in)	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.

Parameters

qs_env	QS environment
rho_struct	density structure containing the target density on entry and the fit on exit
max_iter	maximum number of projected-gradient iterations
eps_rms	requested RMS density residual
step_size	initial spectral projected-gradient step
max_backtrack	maximum number of step halvings per iteration

Definition at line 85 of file qs_density_fit.F.

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fit_relative_entropy_density()

subroutine, public qs_density_fit::fit_relative_entropy_density	(	type(qs_environment_type), pointer	qs_env,
		type(qs_rho_type), intent(inout)	rho_struct,
		type(dbcsr_type), intent(in)	prior_hamiltonian,
		real(kind=dp), intent(in)	temperature,
		real(kind=dp), intent(in)	entropy_weight,
		integer, intent(in)	max_iter,
		real(kind=dp), intent(in)	eps_rms,
		real(kind=dp), intent(in)	step_size,
		integer, intent(in)	max_backtrack
	)

Reconstructs an AO density matrix using the Fermi matrix of H[n_cube] as a fermionic relative-entropy prior.

Parameters

qs_env	QS environment
rho_struct	density structure containing the target density on entry and the fit on exit
prior_hamiltonian	frozen Kohn-Sham matrix built from the target cube density
temperature	electronic temperature of the Fermi prior
entropy_weight	weight of the dimensionless fermionic relative entropy
max_iter	maximum number of projected-gradient iterations
eps_rms	requested RMS density residual
step_size	initial spectral projected-gradient step
max_backtrack	maximum number of step halvings per iteration

Definition at line 109 of file qs_density_fit.F.

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