Searched defs:qs_ks_build_kohn_sham_matrix (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_ks_methods.F | 213 CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_ks_build_kohn_sham_matrix', & argument
217 INTEGER :: handle, iatom, idir, img, ispin, &
218 nimages, ns, nspins
219 LOGICAL :: do_adiabatic_rescaling, do_ddapc, do_hfx, do_ppl, gapw, gapw_xc, &
220 hfx_treat_lsd_in_core, just_energy_xc, lrigpw, my_print, rigpw, use_virial
221 REAL(KIND=dp) :: ecore_ppl, edisp, ee_ener, ekin_mol, &
230 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_h, matrix_s, my_rho, &
239 TYPE(pw_p_type) :: rho_tot_gspace, v_efield_rspace, v_hartree_gspace, v_hartree_rspace, &
240 v_minus_veps, v_sccs_rspace, v_sic_rspace, v_spin_ddapc_rest_r
244 TYPE(pw_p_type), POINTER :: rho0_s_rs, rho_core, rho_nlcc, vee, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_ks_methods.F | 210 CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_ks_build_kohn_sham_matrix', & argument
214 INTEGER :: handle, iatom, idir, img, ispin, &
215 nimages, ns, nspins
216 LOGICAL :: do_adiabatic_rescaling, do_ddapc, do_hfx, do_ppl, gapw, gapw_xc, &
217 hfx_treat_lsd_in_core, just_energy_xc, lrigpw, my_print, rigpw, use_virial
218 REAL(KIND=dp) :: ecore_ppl, edisp, ee_ener, ekin_mol, &
227 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_h, matrix_s, my_rho, &
234 TYPE(pw_p_type) :: rho_tot_gspace, v_efield_rspace, v_hartree_gspace, v_hartree_rspace, &
235 v_minus_veps, v_sccs_rspace, v_sic_rspace, v_spin_ddapc_rest_r
239 TYPE(pw_p_type), POINTER :: rho0_s_rs, rho_core, rho_nlcc, vee, &
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