Set of routines to apply restraints to the KS hamiltonian. More...

Functions/Subroutines
subroutine, public	qs_ks_cdft_constraint (qs_env, auxbas_pw_pool, calculate_forces, cdft_control)
	Apply a CDFT constraint. More...

subroutine, public	qs_ks_mulliken_restraint (energy, dft_control, just_energy, para_env, ks_matrix, matrix_s, rho, mulliken_order_p)
	... More...

subroutine, public	qs_ks_s2_restraint (dft_control, qs_env, matrix_s, energy, calculate_forces, just_energy)
	... More...

Detailed Description

Set of routines to apply restraints to the KS hamiltonian.

Function/Subroutine Documentation

subroutine, public qs_ks_apply_restraints::qs_ks_cdft_constraint	(	type(qs_environment_type), pointer	qs_env,
		type(pw_pool_type), pointer	auxbas_pw_pool,
		logical, intent(in)	calculate_forces,
		type(cdft_control_type), pointer	cdft_control
	)

Apply a CDFT constraint.

Parameters

qs_env	the qs_env where to apply the constraint
auxbas_pw_pool	the pool that owns the real space grid where the CDFT potential is defined
calculate_forces	if forces should be calculated
cdft_control	the CDFT control type

Definition at line 58 of file qs_ks_apply_restraints.F.

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subroutine, public qs_ks_apply_restraints::qs_ks_mulliken_restraint	(	type(qs_energy_type), pointer	energy,
		type(dft_control_type), pointer	dft_control,
		logical, intent(in)	just_energy,
		type(mp_para_env_type), pointer	para_env,
		type(dbcsr_p_type), dimension(:, :), pointer	ks_matrix,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_s,
		type(qs_rho_type), pointer	rho,
		real(kind=dp)	mulliken_order_p
	)

...

Parameters

Definition at line 136 of file qs_ks_apply_restraints.F.

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subroutine, public qs_ks_apply_restraints::qs_ks_s2_restraint	(	type(dft_control_type), pointer	dft_control,
		type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_s,
		type(qs_energy_type), pointer	energy,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	just_energy
	)

...

Parameters

Definition at line 182 of file qs_ks_apply_restraints.F.

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