Skip to content

OneDFT bindings: Export CMake flag and Fortran XC functions #202

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

Open
franzpoeschel wants to merge 3 commits into
base: skala
Choose a base branch
from
+3 −0
Open

OneDFT bindings: Export CMake flag and Fortran XC functions #202

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
28a6381
Add bindings and CMake variable for OneDFT
franzpoeschel May 13, 2026
1b9b4e9
Revert "Add bindings and CMake variable for OneDFT"
franzpoeschel May 13, 2026
e22da3b
Export a CMake flag for OneDFT, export OneDFT Fortran bindings
May 13, 2026
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
1 change: 1 addition & 0 deletions include/gauxc/gauxc_config.f.in
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -10,6 +10,7 @@
#cmakedefine GAUXC_HAS_CUTLASS
#cmakedefine GAUXC_HAS_GAU2GRID
#cmakedefine GAUXC_HAS_HDF5
#cmakedefine GAUXC_HAS_ONEDFT
#cmakedefine GAUXC_USE_FAST_RSQRT

#ifdef GAUXC_HAS_HOST
Expand Down
2 changes: 2 additions & 0 deletions src/fortran-api/xc_integrator.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -27,9 +27,11 @@ module gauxc_integrator
& gauxc_integrator_eval_exc_gks, &
& gauxc_integrator_eval_exc_vxc_rks, &
& gauxc_integrator_eval_exc_vxc_uks, &
& gauxc_integrator_eval_exc_vxc_onedft_uks, &
& gauxc_integrator_eval_exc_vxc_gks, &
& gauxc_integrator_eval_exc_grad_rks, &
& gauxc_integrator_eval_exc_grad_uks, &
& gauxc_integrator_eval_exc_grad_onedft_uks, &
& gauxc_integrator_eval_exx_rks, &
& gauxc_integrator_eval_fxc_contraction_rks, &
& gauxc_integrator_eval_fxc_contraction_uks
Expand Down