qs_scf_loop_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_scf_loop_utils
	Utility routines for qs_scf.

Functions/Subroutines
subroutine, public	qs_scf_loop_utils::qs_scf_set_loop_flags (scf_env, diis_step, energy_only, just_energy, exit_inner_loop)
	computes properties for a given hamiltonian using the current wfn
subroutine, public	qs_scf_loop_utils::qs_scf_new_mos (qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
	takes known energy and derivatives and produces new wfns and or density matrix
subroutine, public	qs_scf_loop_utils::qs_scf_new_mos_kp (qs_env, scf_env, scf_control, diis_step)
	Updates MOs and density matrix using diagonalization Kpoint code.
subroutine, public	qs_scf_loop_utils::qs_scf_density_mixing (scf_env, rho, para_env, diis_step)
	Performs the requested density mixing if any needed.
subroutine, public	qs_scf_loop_utils::qs_scf_check_outer_exit (qs_env, scf_env, scf_control, should_stop, outer_loop_converged, exit_outer_loop)
	checks whether exit conditions for outer loop are satisfied
subroutine, public	qs_scf_loop_utils::qs_scf_check_inner_exit (qs_env, scf_env, scf_control, should_stop, just_energy, exit_inner_loop, inner_loop_converged, output_unit)
	checks whether exit conditions for inner loop are satisfied
subroutine, public	qs_scf_loop_utils::qs_scf_rho_update (rho, qs_env, scf_env, ks_env, mix_rho)
	Performs the updates rho (takes care of mixing as well)
subroutine, public	qs_scf_loop_utils::qs_scf_inner_finalize (scf_env, qs_env, diis_step, output_unit)
	Performs the necessary steps before leaving innner scf loop.