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| subroutine, public | qs_ks_utils::low_spin_roks (energy, qs_env, dft_control, do_hfx, just_energy, calculate_forces, auxbas_pw_pool) |
| | do ROKS calculations yielding low spin states More...
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| subroutine, public | qs_ks_utils::sic_explicit_orbitals (energy, qs_env, dft_control, poisson_env, just_energy, calculate_forces, auxbas_pw_pool) |
| | do sic calculations on explicit orbitals More...
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| subroutine, public | qs_ks_utils::calc_v_sic_rspace (v_sic_rspace, energy, qs_env, dft_control, rho, poisson_env, just_energy, calculate_forces, auxbas_pw_pool) |
| | do sic calculations on the spin density More...
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| subroutine, public | qs_ks_utils::print_densities (qs_env, rho) |
| | ... More...
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| subroutine, public | qs_ks_utils::print_detailed_energy (qs_env, dft_control, input, energy, mulliken_order_p) |
| | Print detailed energies. More...
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| subroutine, public | qs_ks_utils::compute_matrix_vxc (qs_env, v_rspace, matrix_vxc) |
| | compute matrix_vxc, defined via the potential created by qs_vxc_create ignores things like tau functional, gapw, sic, ... so only OK for GGA & GPW right now More...
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| subroutine, public | qs_ks_utils::sum_up_and_integrate (qs_env, ks_matrix, rho, my_rho, vppl_rspace, v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, v_sic_rspace, v_spin_ddapc_rest_r, v_sccs_rspace, v_rspace_embed, cdft_control, calculate_forces) |
| | Sum up all potentials defined on the grid and integrate. More...
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| subroutine, public | qs_ks_utils::calculate_zmp_potential (qs_env, v_rspace_new, rho, exc) |
| | Calculate the ZMP potential and energy as in Zhao, Morrison Parr PRA 50i, 2138 (1994) V_c^\lambda defined as int_rho-rho_0/r-r' or rho-rho_0 times a Lagrange multiplier, plus Fermi-Amaldi potential that should give the V_xc in the limit \lambda --> \infty. More...
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| subroutine, public | qs_ks_utils::get_embed_potential_energy (qs_env, rho, v_rspace_embed, dft_control, embed_corr, just_energy) |
| | ... More...
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1.9.1