hfx_ace_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	hfx_ace_methods
	Adaptively Compressed Exchange (ACE) operator for HFX. Reference: Lin, J. Chem. Theory Comput. 2016, 12, 5, 2242-2249.

Functions/Subroutines
subroutine, public	hfx_ace_methods::hfx_ace_ks_matrix (qs_env, ks_matrix, rho, energy, calculate_forces, just_energy, v_rspace_new, v_tau_rspace, ace_rebuild_frequency, ext_xc_section)
	Main ACE entry point, replacing hfx_ks_matrix in qs_ks_methods.
subroutine, public	hfx_ace_methods::hfx_ace_release (iw_opt)
	Release all ACE storage and reset state flags.
subroutine, public	hfx_ace_methods::hfx_ace_set_dynamic_mode (is_dynamic)
	Mark this run as dynamic (GEO_OPT/MD) so Bypass C fires for geo step 0. Call this once from the geo_opt or MD driver before the first SCF.