Device UKS/GKS Implementation#91

Merged

wavefunction91 merged 81 commits into

wavefunction91:masterfrom

mikovtun:UKS_device

Jul 30, 2024

Commits on Nov 21, 2023

add uks device data structures
mikovtun
committed

Commits on Nov 22, 2023

Commits on Nov 23, 2023

Commits on Nov 27, 2023

migrate working files from laptop to cluster
mikovtun
committed
fixed uks gpu den eval bug and added some debug prints
Mikael Alexander Kovtun
committed

Commits on Nov 28, 2023

fixed malloc bug, passes test now
Mikael Alexander Kovtun
committed
enable all tests
Mikael Alexander Kovtun
committed
refactor for unification
Mikael Alexander Kovtun
committed
fix memory-related bugs
Mikael Alexander Kovtun
committed

Commits on Nov 30, 2023

unify shellbatched exc vxc
Mikael Alexander Kovtun
committed
removed overloaded eval_xmat
Mikael Alexander Kovtun
committed
replace unlabelled RKS densities with scalar-labeled ones and removed some overloaded funcs
Mikael Alexander Kovtun
committed
remove overloaded data handling functions
Mikael Alexander Kovtun
committed
consolidate eval_uvvars
Mikael Alexander Kovtun
committed

Commits on Dec 1, 2023

zmat consistent naming scheme
Mikael Alexander Kovtun
committed
unify inc_vxc and symmetrize_vxc
Mikael Alexander Kovtun
committed
tabs->spaces and re-enabled tests (whoops)
Mikael Alexander Kovtun
committed

Commits on Dec 2, 2023

Cleaned up memory management for GGAs. Implemented gga lwd funcs up to eval_kern
Mikael Alexander Kovtun
committed

Commits on Dec 4, 2023

bugfixes and added awareness of job type to memory manager
Mikael Alexander Kovtun
committed

Commits on Dec 5, 2023

fix vgamma memory allocation bug and implement eval_zmat_gga_uks
Mikael Alexander Kovtun
committed
fix typo
Mikael Alexander Kovtun
committed
bugfix and re-enable tests. Passes EXC/VXC tests now
Mikael Alexander Kovtun
committed

Commits on Dec 6, 2023

bugfix
Mikael Alexander Kovtun
committed

Commits on Dec 9, 2023

implemented magma data handling
Mikael Alexander Kovtun
committed

Commits on Dec 11, 2023

Commits on Dec 12, 2023

Commits on Dec 14, 2023

Commits on Jan 4, 2024

Commits on Jan 8, 2024

laptop->cluster wip
mikovtun
committed

Commits on Jan 9, 2024

bugfix thread handling in uvvars
Mikael Alexander Kovtun
committed

Commits on Jan 10, 2024

migrate cudaMemcpy to device backend
Mikael Alexander Kovtun
committed

Commits on Jan 11, 2024

fix grid_gamma_size causing bug in WSL
mikovtun
committed

Commits on Feb 5, 2024

update standalone_driver
mikovtun
committed

Commits on Feb 13, 2024

Fix memory management bug
mikovtun
committed

Commits on Feb 21, 2024

device memory manager fix 2
mikovtun
committed

Commits on Feb 28, 2024

Commits on Feb 29, 2024

Commits on Mar 1, 2024

Commits on Apr 3, 2024

Merge changes from master
mikovtun
committed

Commits on Apr 4, 2024

Merge with upstream master
mikovtun
committed

Commits on May 8, 2024

Commits on May 10, 2024

Commits on May 15, 2024

Update device collocation code generation for laplacian
mikovtun
committed

Commits on May 21, 2024

Merge with master
mikovtun
committed

Commits on Jun 3, 2024

Merged #121 and enabled EXC-only interface for UKS/GKS on device
mikovtun
committed

Commits on Jul 3, 2024

Merge remote-tracking branch 'upstream/master' into UKS_device
mikovtun
committed

Commits on Jul 10, 2024

Fixed CUTLASS compilation. Error out if CUTLASS + U/GKS is attempted.
mikovtun
committed

Commits on Jul 11, 2024

Commits on Jul 30, 2024