qs_charge_mixing.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_charge_mixing

Functions/Subroutines
subroutine, public	qs_charge_mixing::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	qs_charge_mixing::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	qs_charge_mixing::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	qs_charge_mixing::tblite_scc_pconv = 2.0E-5_dp