Functions/Subroutines
subroutine, public	charge_mixing (mixing_method, mixing_store, charges, para_env, iter_count, scc_mixer, tblite_mixer_iterations, tblite_mixer_damping, tblite_mixer_memory, tblite_mixer_omega0, tblite_mixer_min_weight, tblite_mixer_max_weight, tblite_mixer_weight_factor)
	Driver for TB SCC variable mixing, calls the requested method.
pure real(kind=dp) function, public	tblite_scc_error_on_cp2k_scale (raw_error, eps_scf, pconv)
	Map a raw tblite SCC residual to CP2K's EPS_SCF reporting scale.
real(kind=dp) function, public	charge_mixing_scc_error (mixing_store, eps_scf)
	Return the CP2K-side tblite SCC-mixer residual on the CP2K EPS_SCF scale.

Variables
real(kind=dp), parameter, public	tblite_scc_pconv = 2.0E-5_dp

Function/Subroutine Documentation

◆ charge_mixing()

subroutine, public qs_charge_mixing::charge_mixing	(	integer, intent(in)	mixing_method,
		type(mixing_storage_type), pointer	mixing_store,
		real(kind=dp), dimension(:, :), intent(inout)	charges,
		type(mp_para_env_type), pointer	para_env,
		integer, intent(in)	iter_count,
		integer, intent(in), optional	scc_mixer,
		integer, intent(in), optional	tblite_mixer_iterations,
		real(kind=dp), intent(in), optional	tblite_mixer_damping,
		integer, intent(in), optional	tblite_mixer_memory,
		real(kind=dp), intent(in), optional	tblite_mixer_omega0,
		real(kind=dp), intent(in), optional	tblite_mixer_min_weight,
		real(kind=dp), intent(in), optional	tblite_mixer_max_weight,
		real(kind=dp), intent(in), optional	tblite_mixer_weight_factor )

Driver for TB SCC variable mixing, calls the requested method.

Parameters

Definition at line 67 of file qs_charge_mixing.F.

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pure real(kind=dp) function, public qs_charge_mixing::tblite_scc_error_on_cp2k_scale	(	real(kind=dp), intent(in)	raw_error,
		real(kind=dp), intent(in)	eps_scf,
		real(kind=dp), intent(in)	pconv )

Map a raw tblite SCC residual to CP2K's EPS_SCF reporting scale.

Parameters

raw_error	raw tblite SCC residual
eps_scf	CP2K SCF convergence threshold
pconv	tblite SCC convergence reference

Definition at line 225 of file qs_charge_mixing.F.

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real(kind=dp) function, public qs_charge_mixing::charge_mixing_scc_error	(	type(mixing_storage_type), pointer	mixing_store,
		real(kind=dp), intent(in)	eps_scf )

Return the CP2K-side tblite SCC-mixer residual on the CP2K EPS_SCF scale.

Parameters

mixing_store	...
eps_scf	...

Definition at line 243 of file qs_charge_mixing.F.

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real(kind=dp), parameter, public qs_charge_mixing::tblite_scc_pconv = 2.0E-5_dp

Definition at line 45 of file qs_charge_mixing.F.