Skip to content

Commit f1b8063

Browse files
committed
Document PPCG use of pw_diag_ndim
1 parent caacb1f commit f1b8063

3 files changed

Lines changed: 7 additions & 6 deletions

File tree

docs/advanced/input_files/input-main.md

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1006,7 +1006,8 @@
10061006
### pw_diag_ndim
10071007

10081008
- **Type**: Integer
1009-
- **Description**: Only useful when you use ks_solver = dav or ks_solver = dav_subspace. It indicates dimension of workspace(number of wavefunction packets, at least 2 needed) for the Davidson method. A larger value may yield a smaller number of iterations in the algorithm but uses more memory and more CPU time in subspace diagonalization.
1009+
- **Availability**: *basis_type==pw, ks_solver==dav/dav_subspace/ppcg*
1010+
- **Description**: Only useful when you use ks_solver = dav, dav_subspace, or ppcg. It indicates dimension of workspace(number of wavefunction packets, at least 2 needed) for the Davidson method, and the PPCG block size/Rayleigh-Ritz interval for the PPCG method. A larger value may yield a smaller number of iterations in the algorithm but uses more memory and more CPU time in subspace diagonalization.
10101011
- **Default**: 4
10111012

10121013
### diago_cg_prec

docs/parameters.yaml

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -975,10 +975,10 @@ parameters:
975975
category: Plane wave related variables
976976
type: Integer
977977
description: |
978-
Only useful when you use ks_solver = dav or ks_solver = dav_subspace. It indicates dimension of workspace(number of wavefunction packets, at least 2 needed) for the Davidson method. A larger value may yield a smaller number of iterations in the algorithm but uses more memory and more CPU time in subspace diagonalization.
978+
Only useful when you use ks_solver = dav, dav_subspace, or ppcg. It indicates dimension of workspace(number of wavefunction packets, at least 2 needed) for the Davidson method, and the PPCG block size/Rayleigh-Ritz interval for the PPCG method. A larger value may yield a smaller number of iterations in the algorithm but uses more memory and more CPU time in subspace diagonalization.
979979
default_value: "4"
980980
unit: ""
981-
availability: ""
981+
availability: "basis_type==pw, ks_solver==dav/dav_subspace/ppcg"
982982
- name: diago_cg_prec
983983
category: Plane wave related variables
984984
type: Integer

source/source_io/module_parameter/read_input_item_elec_stru.cpp

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -1112,13 +1112,13 @@ Use case: When experimental or high-level theoretical results suggest that the S
11121112
}
11131113
{
11141114
Input_Item item("pw_diag_ndim");
1115-
item.annotation = "dimension of workspace for Davidson diagonalization";
1115+
item.annotation = "dimension of workspace for iterative PW diagonalization";
11161116
item.category = "Plane wave related variables";
11171117
item.type = "Integer";
1118-
item.description = "Only useful when you use ks_solver = dav or ks_solver = dav_subspace. It indicates dimension of workspace(number of wavefunction packets, at least 2 needed) for the Davidson method. A larger value may yield a smaller number of iterations in the algorithm but uses more memory and more CPU time in subspace diagonalization.";
1118+
item.description = "Only useful when you use ks_solver = dav, dav_subspace, or ppcg. It indicates dimension of workspace(number of wavefunction packets, at least 2 needed) for the Davidson method, and the PPCG block size/Rayleigh-Ritz interval for the PPCG method. A larger value may yield a smaller number of iterations in the algorithm but uses more memory and more CPU time in subspace diagonalization.";
11191119
item.default_value = "4";
11201120
item.unit = "";
1121-
item.availability = "";
1121+
item.availability = "basis_type==pw, ks_solver==dav/dav_subspace/ppcg";
11221122
read_sync_int(input.pw_diag_ndim);
11231123
this->add_item(item);
11241124
}

0 commit comments

Comments
 (0)