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subroutine, public | admm_methods::admm_mo_calc_rho_aux (qs_env) |
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subroutine, public | admm_methods::admm_mo_calc_rho_aux_kp (qs_env) |
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subroutine, public | admm_methods::admm_update_ks_atom (qs_env, calculate_forces) |
| Adds the GAPW exchange contribution to the aux_fit ks matrices. More...
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subroutine, public | admm_methods::admm_mo_merge_ks_matrix (qs_env) |
| ... More...
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subroutine, public | admm_methods::admm_mo_merge_derivs (ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, mo_derivs, mo_derivs_aux_fit, matrix_ks_aux_fit) |
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subroutine, public | admm_methods::admm_fit_mo_coeffs (admm_env, matrix_s_aux_fit, matrix_s_mixed, mos, mos_aux_fit, geometry_did_change) |
| ... More...
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subroutine, public | admm_methods::scale_dm (qs_env, rho_ao_orb, scale_back) |
| Scale density matrix by gsi(ispin), is needed for force scaling in ADMMP. More...
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subroutine, public | admm_methods::calc_admm_mo_derivatives (qs_env, mo_derivs) |
| Calculate the derivative of the AUX_FIT mo, based on the ORB mo_derivs. More...
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subroutine, public | admm_methods::calc_admm_ovlp_forces (qs_env) |
| Calculate the forces due to the AUX/ORB basis overlap in ADMM. More...
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subroutine, public | admm_methods::calc_admm_ovlp_forces_kp (qs_env) |
| Calculate the forces due to the AUX/ORB basis overlap in ADMM, in the KP case. More...
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subroutine, public | admm_methods::admm_projection_derivative (qs_env, matrix_hz, matrix_pz, fval) |
| Calculate derivatives terms from overlap matrices. More...
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subroutine, public | admm_methods::calc_mixed_overlap_force (qs_env) |
| Calculates contribution of forces due to basis transformation. More...
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subroutine, public | admm_methods::admm_aux_response_density (qs_env, dm, dm_admm) |
| Calculate ADMM auxiliary response density. More...
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subroutine, public | admm_methods::kpoint_calc_admm_matrices (qs_env, calculate_forces) |
| Fill the ADMM overlp and basis change matrices in the KP env based on the real-space array. More...
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