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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. More...
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subroutine, public | qs_fb_env_methods::fb_env_read_input (fb_env, scf_section) |
| Read input sections for filter matrix method. More...
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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. More...
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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. More...
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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. More...
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