kg_correction Module Reference

Routines for a Kim-Gordon-like partitioning into molecular subunits. More...

Functions/Subroutines
subroutine, public	kg_ekin_subset (qs_env, ks_matrix, ekin_mol, calc_force, do_kernel, pmat_ext)
	Calculates the subsystem Hohenberg-Kohn kinetic energy and the forces. More...

Detailed Description

Routines for a Kim-Gordon-like partitioning into molecular subunits.

History

2012.06 created [Martin Haeufel]

Author

Martin Haeufel and Florian Schiffmann

Function/Subroutine Documentation

kg_ekin_subset()

subroutine, public kg_correction::kg_ekin_subset	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	ks_matrix,
		real(kind=dp), intent(out)	ekin_mol,
		logical, intent(in)	calc_force,
		logical, intent(in)	do_kernel,
		type(dbcsr_p_type), dimension(:), optional, pointer	pmat_ext
	)

Calculates the subsystem Hohenberg-Kohn kinetic energy and the forces.

Parameters

qs_env	...
ks_matrix	...
ekin_mol	...
calc_force	...
do_kernel	Contribution of kinetic energy functional to kernel in response calculation
pmat_ext	Response density used to fold 2nd deriv or to integrate kinetic energy functional

History

2012.06 created [Martin Haeufel] 2014.01 added atomic potential option [JGH] 2020.01 Added KG contribution to linear response [fbelle]

Author

Martin Haeufel and Florian Schiffmann

Definition at line 87 of file kg_correction.F.

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