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Merged
merged 9 commits into from
Dec 14, 2024
Merged

update bfgs_trad method #5662

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2a79ecb
update bfgs method
19hello Dec 2, 2024
0b52719
update bfgs method and modify the parameter force in relax_step to be…
19hello Dec 2, 2024
f79ab76
update bfgs method and modify the parameter force in relax_step to be…
19hello Dec 2, 2024
808feb5
Introduce the differences between the two BFGS methods
19hello Dec 10, 2024
ebdac58
Add & in relax_step input parameters
19hello Dec 11, 2024
f3b9541
Merge branch 'develop' into updatebfgstrad
19hello Dec 13, 2024
31d81b4
Merge branch 'develop' into updatebfgstrad
19hello Dec 13, 2024
44b974b
fix confilct
19hello Dec 13, 2024
9ca9366
Merge branch 'updatebfgstrad' of https://github.com/19hello/myrepo in…
19hello Dec 13, 2024
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2 changes: 1 addition & 1 deletion docs/advanced/input_files/input-main.md
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Expand Up @@ -1369,7 +1369,7 @@ These variables are used to control the geometry relaxation.
- **Description**: The methods to do geometry optimization.
- cg: using the conjugate gradient (CG) algorithm. Note that there are two implementations of the conjugate gradient (CG) method, see [relax_new](#relax_new).
- bfgs: using the Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm.
- bfgs_trad: using BFGS algorithm consistent with the BFGS algorithm in ASE.
- bfgs_trad: using the standard Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm.
- 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).
- sd: using the steepest descent (SD) algorithm.
- 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.
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4 changes: 2 additions & 2 deletions docs/advanced/opt.md
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Expand Up @@ -24,9 +24,9 @@ The [BFGS method](https://en.wikipedia.org/wiki/Broyden%E2%80%93Fletcher%E2%80%9

In ABACUS, we implemented the BFGS method for doing fixed-cell structural relaxation.

### BFGS_TRAD method
We have alse implemented an alternative BFGS method, which can be called by using the keyword 'bfgs_trad'.

The BFGS_TRAD method is an algorithm implemented in ABACUS, referencing the BFGS method from ASE. The previous BFGS method in ABACUS did not perform well for some tests and the BFGS_TRAD method now produces results that are consistant with the BFGS method in ASE. In cases where the previous BFGS method could not converge within a limited number of steps, the BFGS_TRAD method can successfully converge.
The bfgs_trad method is a quasi-Newton method that substitute an approximate matrix B for the Hessian matrix. The optimization direction is determined by the inverse of B, therefore, only the inverse of B is iteratively updated and no time-consuming operations such as matrix inversion are involved.

### SD method

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