comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-27 21:55:16 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Allow FIT line search mode for cell optimization (#5262)

Browse source
This commit is contained in:
SY Wang 2026-05-22 17:51:05 +08:00 • committed by GitHub
parent 418b37c462
commit bcc6cf9f18
No known key found for this signature in database
GPG key ID: B5690EEEBB952194
1 changed files with 3 additions and 0 deletions
Download patch file Download diff file Expand all files Collapse all files

3
src/motion/cg_utils.F
View file

@ -105,6 +105,9 @@ CONTAINS
CASE (ls_2pnt)
CALL linmin_2pnt(gopt_env, xvec, xi, g, opt_energy, gopt_param, use_only_grad=.TRUE., &
output_unit=output_unit)
CASE (ls_fit)
CALL linmin_fit(gopt_env, xvec, xi, opt_energy, gopt_param%cg_ls%brack_limit, &
gopt_param%cg_ls%initial_step, output_unit, gopt_param, globenv)
CASE (ls_gold)
CALL linmin_gold(gopt_env, xvec, xi, opt_energy, gopt_param%cg_ls%brent_tol, &
gopt_param%cg_ls%brent_max_iter, gopt_param%cg_ls%brack_limit, &