qs_cdft_methods Module Reference

Subroutines for building CDFT constraints. More...

Functions/Subroutines
subroutine, public	becke_constraint (qs_env, calc_pot, calculate_forces)
	Driver routine for calculating a Becke constraint.
subroutine, public	hirshfeld_constraint (qs_env, calc_pot, calculate_forces)
	Driver routine for calculating a Hirshfeld constraint.

Detailed Description

Subroutines for building CDFT constraints.

History

separated from et_coupling [03.2017]

Author

Nico Holmberg [03.2017]

Function/Subroutine Documentation

becke_constraint()

subroutine, public qs_cdft_methods::becke_constraint	(	type(qs_environment_type), pointer	qs_env,
		logical	calc_pot,
		logical	calculate_forces
	)

Driver routine for calculating a Becke constraint.

Parameters

qs_env	the qs_env where to build the constraint
calc_pot	if the potential needs to be recalculated or just integrated
calculate_forces	logical if potential has to be calculated or only_energy

History

Created 01.2007 [fschiff] Extended functionality 12/15-12/16 [Nico Holmberg]

Definition at line 104 of file qs_cdft_methods.F.

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hirshfeld_constraint()

subroutine, public qs_cdft_methods::hirshfeld_constraint	(	type(qs_environment_type), pointer	qs_env,
		logical	calc_pot,
		logical	calculate_forces
	)

Driver routine for calculating a Hirshfeld constraint.

Parameters

qs_env	...
calc_pot	...
calculate_forces	...

Definition at line 587 of file qs_cdft_methods.F.

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