diff --git a/src/gw_utils.F b/src/gw_utils.F index 4ce47c34e7..0a83d4504f 100644 --- a/src/gw_utils.F +++ b/src/gw_utils.F @@ -282,6 +282,7 @@ CONTAINS CALL section_vals_val_get(gw_sec, "CUTOFF_RADIUS_RI", r_val=bs_env%ri_metric%cutoff_radius) CALL section_vals_val_get(gw_sec, "MEMORY_PER_PROC", r_val=bs_env%input_memory_per_proc_GB) CALL section_vals_val_get(gw_sec, "APPROX_KP_EXTRAPOL", l_val=bs_env%approx_kp_extrapol) + CALL section_vals_val_get(gw_sec, "SIZE_LATTICE_SUM", i_val=bs_env%size_lattice_sum_V) CALL section_vals_val_get(gw_sec, "HEDIN_SHIFT", l_val=bs_env%do_hedin_shift) CALL timestop(handle) @@ -1471,11 +1472,6 @@ CONTAINS CALL timeset(routineN, handle) - ! Determines number of cells used for summing the cells R in the Coulomb matrix, - ! V_PQ(k) = \sum_R . SIZE_LATTICE_SUM_V 3 gives - ! good convergence - bs_env%size_lattice_sum_V = 3 - ! for generating numerically stable minimax Fourier integration weights bs_env%num_points_per_magnitude = 200 diff --git a/src/input_cp2k_properties_dft.F b/src/input_cp2k_properties_dft.F index 6c234e75cd..4df0bb89b9 100644 --- a/src/input_cp2k_properties_dft.F +++ b/src/input_cp2k_properties_dft.F @@ -2137,6 +2137,18 @@ CONTAINS CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="SIZE_LATTICE_SUM", & + description="Parameter determines how many neighbor cells $\mathbf{R}$ "// & + "are used for computing "// & + "$V_{PQ}(\mathbf{k}) = "//& + "\sum_{\mathbf{R}} e^{i\mathbf{k}\cdot\mathbf{R}}\,\langle P, "// & + "\text{cell}{=}\mathbf{0}|1/r|Q,\text{cell}{=}\mathbf{R}\rangle$."// & + "Normally, parameter does not need to be touched.", & + usage="SIZE_LATTICE_SUM 4", & + default_i_val=3) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="HEDIN_SHIFT", & description="If true, use Hedin's shift in G0W0, evGW and evGW0. "// & "Details see in Li et al. JCTC 18, 7570 "// &