Make some computations in DFTK GPU-compatible (#712)

Co-authored-by: Michael F. Herbst <[email protected]>

Author: GVigne

.github/workflows/documentation.yaml

@@ -6,6 +6,11 @@ on:
     tags:
       - 'v*'
   pull_request:
+concurrency:
+  # Skip intermediate builds: always.
+  # Cancel intermediate builds: only if it is a pull request build.
+  group: ${{ github.workflow }}-${{ github.ref }}
+  cancel-in-progress: ${{ startsWith(github.ref, 'refs/pull/') }}
 
 jobs:
   docs:

Project.toml

@@ -35,6 +35,7 @@ Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
 ProgressMeter = "92933f4c-e287-5a05-a399-4b506db050ca"
 PseudoPotentialIO = "cb339c56-07fa-4cb2-923a-142469552264"
 PyCall = "438e738f-606a-5dbb-bf0a-cddfbfd45ab0"
+Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
 Requires = "ae029012-a4dd-5104-9daa-d747884805df"
 Roots = "f2b01f46-fcfa-551c-844a-d8ac1e96c665"
 SparseArrays = "2f01184e-e22b-5df5-ae63-d93ebab69eaf"

examples/gpu.jl

@@ -0,0 +1,19 @@
+using DFTK
+using CUDA
+
+a = 10.26  # Silicon lattice constant in Bohr
+lattice = a / 2 * [[0 1 1.];
+                   [1 0 1.];
+                   [1 1 0.]]
+Si = ElementPsp(:Si, psp=load_psp("hgh/lda/Si-q4"))
+atoms     = [Si, Si]
+positions = [ones(3)/8, -ones(3)/8]
+model = model_DFT(lattice, atoms, positions, []; temperature=1e-3)
+
+# If available, use CUDA to store DFT quantities and perform main computations
+architecture = has_cuda() ? DFTK.GPU(CuArray) : DFTK.CPU()
+
+basis  = PlaneWaveBasis(model; Ecut=30, kgrid=(1, 1, 1), architecture)
+scfres = self_consistent_field(basis; tol=1e-3,
+                               solver=scf_damping_solver(),
+                               mixing=KerkerMixing())

src/DFTK.jl

@@ -13,6 +13,9 @@ using spglib_jll
 using Unitful
 using UnitfulAtomic
 using ForwardDiff
+using AbstractFFTs
+using GPUArraysCore
+using Random
 using ChainRulesCore
 
 export Vec3
@@ -31,6 +34,7 @@ include("common/mpi.jl")
 include("common/threading.jl")
 include("common/printing.jl")
 include("common/cis2pi.jl")
+include("architecture.jl")
 include("common/zeros_like.jl")
 include("common/norm.jl")
 

src/Model.jl

@@ -279,13 +279,25 @@ Examples of covectors are forces.
 Reciprocal vectors are a special case: they are covectors, but conventionally have an
 additional factor of 2π in their definition, so they transform rather with 2π times the
 inverse lattice transpose: q_cart = 2π lattice' \ q_red = recip_lattice * q_red.
+
+For each of the function there is a one-argument version (returning a function to do the
+transformation) and a two-argument version applying the transformation to a passed vector.
 =#
-vector_red_to_cart(model::Model, rred)        = model.lattice * rred
-vector_cart_to_red(model::Model, rcart)       = model.inv_lattice * rcart
-covector_red_to_cart(model::Model, fred)      = model.inv_lattice' * fred
-covector_cart_to_red(model::Model, fcart)     = model.lattice' * fcart
-recip_vector_red_to_cart(model::Model, qred)  = model.recip_lattice * qred
-recip_vector_cart_to_red(model::Model, qcart) = model.inv_recip_lattice * qcart
+@inline _gen_matmul(mat) = vec -> mat * vec
+
+vector_red_to_cart(model::Model)       = _gen_matmul(model.lattice)
+vector_cart_to_red(model::Model)       = _gen_matmul(model.inv_lattice)
+covector_red_to_cart(model::Model)     = _gen_matmul(model.inv_lattice')
+covector_cart_to_red(model::Model)     = _gen_matmul(model.lattice')
+recip_vector_red_to_cart(model::Model) = _gen_matmul(model.recip_lattice)
+recip_vector_cart_to_red(model::Model) = _gen_matmul(model.inv_recip_lattice)
+
+vector_red_to_cart(model::Model, vec)       = vector_red_to_cart(model)(vec)
+vector_cart_to_red(model::Model, vec)       = vector_cart_to_red(model)(vec)
+covector_red_to_cart(model::Model, vec)     = covector_red_to_cart(model)(vec)
+covector_cart_to_red(model::Model, vec)     = covector_cart_to_red(model)(vec)
+recip_vector_red_to_cart(model::Model, vec) = recip_vector_red_to_cart(model)(vec)
+recip_vector_cart_to_red(model::Model, vec) = recip_vector_cart_to_red(model)(vec)
 
 #=
 Transformations on vectors and covectors are matrices and comatrices.
@@ -300,7 +312,14 @@ s_cart = L s_red = L A_red r_red = L A_red L⁻¹ r_cart, thus A_cart = L A_red
 Examples of matrices are the symmetries in real space (W)
 Examples of comatrices are the symmetries in reciprocal space (S)
 =#
-matrix_red_to_cart(model::Model, Ared)    = model.lattice * Ared * model.inv_lattice
-matrix_cart_to_red(model::Model, Acart)   = model.inv_lattice * Acart * model.lattice
-comatrix_red_to_cart(model::Model, Bred)  = model.inv_lattice' * Bred * model.lattice'
-comatrix_cart_to_red(model::Model, Bcart) = model.lattice' * Bcart * model.inv_lattice'
+@inline _gen_matmatmul(M, Minv) = mat -> M * mat * Minv
+
+matrix_red_to_cart(model::Model)   = _gen_matmatmul(model.lattice,      model.inv_lattice)
+matrix_cart_to_red(model::Model)   = _gen_matmatmul(model.inv_lattice,  model.lattice)
+comatrix_red_to_cart(model::Model) = _gen_matmatmul(model.inv_lattice', model.lattice')
+comatrix_cart_to_red(model::Model) = _gen_matmatmul(model.lattice',     model.inv_lattice')
+
+matrix_red_to_cart(model::Model, Ared)    = matrix_red_to_cart(model)(Ared)
+matrix_cart_to_red(model::Model, Acart)   = matrix_cart_to_red(model)(Acart)
+comatrix_red_to_cart(model::Model, Bred)  = comatrix_red_to_cart(model)(Bred)
+comatrix_cart_to_red(model::Model, Bcart) = comatrix_cart_to_red(model)(Bcart)