Skip to content

Adapt to latest EQM to remove complex couplings #300

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
cortner merged 3 commits into from
Oct 1, 2025
Merged

Adapt to latest EQM to remove complex couplings #300

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
cd7ed2e
Adapt to latest EQM to remove complex couplings
zhanglw0521 Sep 26, 2025
171f4ba
A minor change so that the AA2BB_map has the same size as before
zhanglw0521 Sep 30, 2025
5777a9a
adjust test tolerance
cortner Oct 1, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
4 changes: 2 additions & 2 deletions Project.toml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -56,7 +56,7 @@ AtomsCalculators = "0.2"
AtomsCalculatorsUtilities = "0.1"
Bumper = "0.6"
ChunkSplitters = "3.0"
EquivariantModels = "0.0.5"
EquivariantModels = "0.0.6"
ExtXYZ = "0.2.0"
Interpolations = "0.15"
PrettyTables = "1.3, 2.0"
Expand All @@ -65,7 +65,7 @@ StaticArrays = "1"
YAML = "0.4"
Lux = "0.5"
LuxCore = "0.1"
RepLieGroups = "0.0.3"
RepLieGroups = "0.1.1"
Optimisers = "0.3.4"
Polynomials4ML = "0.3"
Zygote = "0.6"
Expand Down
5 changes: 2 additions & 3 deletions src/models/ace.jl
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -104,11 +104,10 @@ function _generate_ace_model(rbasis, Ytype::Symbol, AA_spec::AbstractVector,
model_meta = Dict{String, Any}()

# generate the coupling coefficients
cgen = EquivariantModels.Rot3DCoeffs_real(0)
AA2BB_map = EquivariantModels._rpi_A2B_matrix(cgen, AA_spec)
AA2BB_map = EquivariantModels._rpi_A2B_matrix(0, AA_spec; basis = real)

# find which AA basis functions are actually used and discard the rest
keep_AA_idx = findall(sum(abs, AA2BB_map; dims = 1)[:] .> 0)
keep_AA_idx = findall(sum(abs, AA2BB_map; dims = 1)[:] .> 1e-12)
AA_spec = AA_spec[keep_AA_idx]
AA2BB_map = AA2BB_map[:, keep_AA_idx]

Expand Down
4 changes: 2 additions & 2 deletions test/test_silicon.jl
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -81,8 +81,8 @@ rmse_blr = Dict(
"isolated_atom" => Dict("E"=>0.0, "F"=>0.0),
"set" => Dict("V"=>0.068, "E"=>0.0028, "F"=>0.14),
"dia" => Dict("V"=>0.0333255, "E"=>0.0016, "F"=>0.03),
"liq" => Dict("V"=>0.035, "E"=>0.00035, "F"=>0.19),
"bt" => Dict("V"=>0.09, "E"=>0.0036, "F"=>0.073),)
"liq" => Dict("V"=>0.035, "E"=>0.0004, "F"=>0.19),
"bt" => Dict("V"=>0.09, "E"=>0.0038, "F"=>0.073),)


acefit!(data, model;
Expand Down
Loading