Skip to content

Commit f12f6eb

Browse files
author
Fei Yang
committed
fix INPUT problem
1 parent 5c477b0 commit f12f6eb

File tree

1 file changed

+3
-1
lines changed

1 file changed

+3
-1
lines changed

docs/advanced/input_files/input-main.md

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1468,13 +1468,15 @@ These variables are used to control the geometry relaxation.
14681468
the first element:
14691469
- cg: using the conjugate gradient (CG) algorithm. Note that there are two implementations of the conjugate gradient (CG) method, see [relax_new](#relax_new).
14701470
- bfgs : using the Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm.
1471+
- lbfgs: using the Limited-memory Broyden–Fletcher–Goldfarb–Shanno (LBFGS) algorithm.
14711472
- cg_bfgs: using the CG method for the initial steps, and switching to BFGS method when the force convergence is smaller than [relax_cg_thr](#relax_cg_thr).
14721473
- sd: using the steepest descent (SD) algorithm.
14731474
- fire: the Fast Inertial Relaxation Engine method (FIRE), a kind of molecular-dynamics-based relaxation algorithm, is implemented in the molecular dynamics (MD) module. The algorithm can be used by setting [calculation](#calculation) to `md` and [md_type](#md_type) to `fire`. Also ionic velocities should be set in this case. See [fire](../md.md#fire) for more details.
14741475

14751476
the second element:
1476-
when the first element is bfgs, if the second parameter is 1, it indicates the use of the new BFGS algorithm; if the second parameter is not 1, it indicates the use of the old BFGS algorithm.
1477+
when the first element is bfgs, if the second parameter is 1, it indicates the use of the new BFGS algorithm; if the second parameter is not 1, it indicates the use of the old BFGS algorithm.
14771478
- **Default**: cg 1
1479+
- **Note**:In the 3.10-LTS version, the type of this parameter is std::string. It can be set to "cg","bfgs","cg_bfgs","bfgs_trad","lbfgs","sd","fire".
14781480

14791481
### relax_new
14801482

0 commit comments

Comments
 (0)