diff --git a/docs/parameters.yaml b/docs/parameters.yaml index 73726df8b3..1e8f2be296 100644 --- a/docs/parameters.yaml +++ b/docs/parameters.yaml @@ -940,9 +940,9 @@ parameters: type: Integer description: | Only useful when you use ks_solver = cg/dav/dav_subspace/bpcg. It indicates the maximal iteration number for cg/david/dav_subspace/bpcg method. - default_value: "40" + default_value: "50" unit: "" - availability: "" + availability: "basis_type==pw, ks_solver== cg/dav/dav_subspace/bpcg" - name: pw_diag_ndim category: Plane wave related variables type: Integer diff --git a/source/source_io/module_parameter/input_parameter.h b/source/source_io/module_parameter/input_parameter.h index aa6e432f4b..9a5638ff8b 100644 --- a/source/source_io/module_parameter/input_parameter.h +++ b/source/source_io/module_parameter/input_parameter.h @@ -83,7 +83,7 @@ struct Input_para bool pseudo_mesh = false; ///< 0: use msh to normalize radial wave functions; 1: ///< use mesh, which is used in QE. int nspin = 1; ///< LDA ; LSDA ; non-linear spin - int pw_diag_nmax = 50; + int pw_diag_nmax = 50; ///< max number of iterations for pw diagonalization double pw_diag_thr = 0.01; ///< used in cg method bool diago_smooth_ethr = false; ///< smooth ethr for iter methods int pw_diag_ndim = 4; ///< dimension of workspace for Davidson diagonalization @@ -368,12 +368,12 @@ struct Input_para = {}; ///< the number of basis functions for each atom type used in FHI-aims (for benchmark) // ============== #Parameters (11.Output) =========================== bool out_stru = false; ///< outut stru file each ion step - int out_freq_elec = 0; ///< print information every few electronic steps - int out_freq_ion = 0; ///< print information every few ionic steps + int out_freq_elec = 0; ///< print information every few electronic steps + int out_freq_ion = 0; ///< print information every few ionic steps int out_freq_td = 0; ///< print information every few completed electronic iterations in RT-TDDFT std::vector out_chg = {0, 3}; ///< output charge density. 0: no; 1: yes std::vector out_xc_r = {-1, 3}; ///< output xc(r). -1: no; >=0: output the order of xc(r) - std::vector out_pot = {0, 8}; ///< output potential + std::vector out_pot = {0, 8}; ///< output potential int out_wfc_pw = 0; ///< 0: no; 1: txt; 2: dat std::vector out_band = {0, 8}; ///< band calculation pengfei 2014-10-13 int out_dos = 0; ///< dos calculation. mohan add 20090909 diff --git a/source/source_io/module_parameter/read_input_item_elec_stru.cpp b/source/source_io/module_parameter/read_input_item_elec_stru.cpp index 1a16db5577..c2521c0047 100644 --- a/source/source_io/module_parameter/read_input_item_elec_stru.cpp +++ b/source/source_io/module_parameter/read_input_item_elec_stru.cpp @@ -1094,9 +1094,9 @@ Use case: When experimental or high-level theoretical results suggest that the S item.category = "Plane wave related variables"; item.type = "Integer"; item.description = "Only useful when you use ks_solver = cg/dav/dav_subspace/bpcg. It indicates the maximal iteration number for cg/david/dav_subspace/bpcg method."; - item.default_value = "40"; + item.default_value = "50"; item.unit = ""; - item.availability = ""; + item.availability = "basis_type==pw, ks_solver==cg/dav/dav_subspace/bpcg"; read_sync_int(input.pw_diag_nmax); this->add_item(item); }