qs_fb_env_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_fb_env_methods

Functions/Subroutines
subroutine, public	qs_fb_env_methods::fb_env_do_diag (fb_env, qs_env, matrix_ks, matrix_s, scf_section, diis_step)
	Do filtered matrix method diagonalisation.
subroutine, public	qs_fb_env_methods::fb_env_read_input (fb_env, scf_section)
	Read input sections for filter matrix method.
subroutine, public	qs_fb_env_methods::fb_env_build_rcut_auto (fb_env, qs_env)
	Automatically generate the cutoff radii of atoms used for constructing the atomic halos, based on basis set cutoff ranges for each kind.
subroutine, public	qs_fb_env_methods::fb_env_build_atomic_halos (fb_env, qs_env, scf_section)
	Builds an fb_atomic_halo_list object using information from fb_env.
subroutine, public	qs_fb_env_methods::fb_env_write_info (fb_env, qs_env, scf_section)
	Write out parameters used for the filter matrix method to output.