qs_harris_methods Module Reference

Harris method calculations. More...

Functions/Subroutines
subroutine, public	harris_energy_correction (qs_env, calculate_forces)
	...
subroutine, public	harris_direct_density_matrix_energy (qs_env)
	Evaluates the fitted AO density matrix without solving a NONSCF eigenproblem.
subroutine, public	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.

Detailed Description

Harris method calculations.

History

2026.07 split from qs_harris_utils

Author

JGH

Function/Subroutine Documentation

harris_energy_correction()

subroutine, public qs_harris_methods::harris_energy_correction	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calculate_forces
	)

...

Parameters

qs_env	...
calculate_forces	...

Definition at line 84 of file qs_harris_methods.F.

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harris_direct_density_matrix_energy()

subroutine, public qs_harris_methods::harris_direct_density_matrix_energy

(

type(qs_environment_type), pointer

qs_env

)

Evaluates the fitted AO density matrix without solving a NONSCF eigenproblem.

First, the fitted density matrix and its collocated density are used consistently. The second energy keeps all density-matrix-dependent terms from this evaluation and replaces only the Hartree and semilocal XC contributions by those obtained from the original cube density. For GPW this is algebraically equivalent to the Harris expression with P_fit in the band trace.

Parameters

qs_env

Quickstep environment

Definition at line 187 of file qs_harris_methods.F.

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harris_relative_entropy_reconstruction()

subroutine, public qs_harris_methods::harris_relative_entropy_reconstruction

(

type(qs_environment_type), pointer

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.

Parameters

qs_env

Quickstep environment with the target cube density active

Definition at line 255 of file qs_harris_methods.F.

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