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Fix pw_diag_nmax default value #6985

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Merged
mohanchen merged 1 commit into from
Feb 27, 2026
Merged

Fix pw_diag_nmax default value #6985

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4 changes: 2 additions & 2 deletions docs/parameters.yaml
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Expand Up @@ -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
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8 changes: 4 additions & 4 deletions source/source_io/module_parameter/input_parameter.h
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Expand Up @@ -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
Expand Down Expand Up @@ -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<int> out_chg = {0, 3}; ///< output charge density. 0: no; 1: yes
std::vector<int> out_xc_r = {-1, 3}; ///< output xc(r). -1: no; >=0: output the order of xc(r)
std::vector<int> out_pot = {0, 8}; ///< output potential
std::vector<int> out_pot = {0, 8}; ///< output potential
int out_wfc_pw = 0; ///< 0: no; 1: txt; 2: dat
std::vector<int> out_band = {0, 8}; ///< band calculation pengfei 2014-10-13
int out_dos = 0; ///< dos calculation. mohan add 20090909
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4 changes: 2 additions & 2 deletions source/source_io/module_parameter/read_input_item_elec_stru.cpp
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Expand Up @@ -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);
}
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