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module | qs_ks_methods |
| routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
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subroutine, public | qs_ks_methods::qs_ks_build_kohn_sham_matrix (qs_env, calculate_forces, just_energy, print_active, ext_ks_matrix) |
| routine where the real calculations are made: the KS matrix is calculated More...
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subroutine, public | qs_ks_methods::calc_rho_tot_gspace (rho_tot_gspace, qs_env, rho, skip_nuclear_density) |
| ... More...
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subroutine, public | qs_ks_methods::qs_ks_update_qs_env (qs_env, calculate_forces, just_energy, print_active) |
| updates the Kohn Sham matrix of the given qs_env (facility method) More...
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subroutine, public | qs_ks_methods::qs_ks_allocate_basics (qs_env, is_complex) |
| Allocate ks_matrix if necessary, take current overlap matrix as template. More...
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