Bugfix in output arguments for hybrid functionals (#32)

* Fix hybrid output argument assignment

* up

* Update .gitlab-ci.yml

.gitlab-ci.yml

@@ -4,27 +4,27 @@ stages:
 # This job tests DFTK.jl with Julia 1.9 on Noctua 2
 # It only runs when:
 #    - Commit in master
-#    - PR from branch with name ending in "gpu"
+#    - PR from branch with name ending in 'gpu'
 #    - Manual run triggered
 julia/1.9-n2:
   stage: test
   variables:
-    SCHEDULER_PARAMETERS: "-N 1 -n 1 -c 16 --gres=gpu:a100:1 --qos=devel -p dgx -t 00:20:00 -A hpc-prf-dftkjl"
-    JULIA_DEPOT_PATH: "/scratch/hpc-prf-dftkjl/dftkjl01/.julia-ci"
-    JULIA_NUM_THREADS: "1"  # GPU and multi-threading not yet compatible
+    SCHEDULER_PARAMETERS: -N 1 -n 1 -c 16 --gres=gpu:a100:1 --qos=devel -p dgx -t 01:30:00 -A hpc-prf-dftkjl
+    JULIA_DEPOT_PATH: /scratch/hpc-prf-dftkjl/dftkjl01/.julia-ci
+    JULIA_NUM_THREADS: 1  # GPU and multi-threading not yet compatible
   coverage: '/\(\d+.\d+\%\) covered/'
   rules:
-    - if: $CI_COMMIT_BRANCH   == "master"
-    - if: $CI_PIPELINE_SOURCE == "external_pull_request_event" && $CI_EXTERNAL_PULL_REQUEST_SOURCE_BRANCH_NAME =~ /gpu$/
-    - if: $CI_PIPELINE_SOURCE == "external_pull_request_event"
+    - if: $CI_COMMIT_BRANCH   == 'master'
+    - if: $CI_PIPELINE_SOURCE == 'external_pull_request_event' && $CI_EXTERNAL_PULL_REQUEST_SOURCE_BRANCH_NAME =~ /gpu$/
+    - if: $CI_PIPELINE_SOURCE == 'external_pull_request_event'
       when: manual
   script:
     - module load lang/JuliaHPC/1.9.3-foss-2022a-CUDA-11.7.0
     - julia --project=. -e '
         using Pkg; Pkg.instantiate();
         Pkg.add("CUDA");
         using CUDA;
-        CUDA.set_runtime_version!(v"11.7"; local_toolkit=true)
+        CUDA.set_runtime_version!(v"11.7"; local_toolkit=true);
       '
     - julia --color=yes --project=. -e '
         using Pkg;

Project.toml

@@ -1,7 +1,7 @@
 authors = ["Jason Eu <[email protected]>", "Michael F. Herbst <[email protected]>"]
 name = "Libxc"
 uuid = "66e17ffc-8502-11e9-23b5-c9248d0eb96d"
-version = "0.3.17"
+version = "0.3.18"
 
 [compat]
 CUDA = "5"

src/evaluate.jl

@@ -30,8 +30,8 @@ const ARGUMENTS = Dict(
 
 # Hybrid or not, the arguments are the same
 ARGUMENTS[:hyb_lda] = ARGUMENTS[:lda]
-ARGUMENTS[:hyb_gga] = ARGUMENTS[:lda]
-ARGUMENTS[:hyb_mgga] = ARGUMENTS[:lda]
+ARGUMENTS[:hyb_gga] = ARGUMENTS[:gga]
+ARGUMENTS[:hyb_mgga] = ARGUMENTS[:mgga]
 
 const INPUT = Dict(
     :lda => [:rho],

test/cpu.jl

@@ -8,13 +8,13 @@ using Libxc
 
     # LDA
     lda_x = Functional(:lda_x)
-    result = evaluate(lda_x, rho=rho, derivatives=0).zk
-    @test result ≈ [-0.342809, -0.431912, -0.494416, -0.544175, -0.586194] atol=1e-5
+    result = evaluate(lda_x, rho=rho, derivatives=0:1)
+    @test result.zk ≈ [-0.342809, -0.431912, -0.494416, -0.544175, -0.586194] atol=1e-5
 
     # GGA
     gga_x = Functional(:gga_x_pbe)
-    result = evaluate(gga_x, rho=rho, sigma=sigma, derivatives=0).zk
-    @test result ≈ [-0.452598, -0.478878, -0.520674, -0.561428, -0.598661] atol=1e-5
+    result = evaluate(gga_x, rho=rho, sigma=sigma, derivatives=0:1)
+    @test result.zk ≈ [-0.452598, -0.478878, -0.520674, -0.561428, -0.598661] atol=1e-5
 end
 
 @testset "Hybrid LDA and Hybrid GGA evaluate" begin
@@ -24,13 +24,13 @@ end
 
     # LDA
     hyb_lda_xc = Functional(:hyb_lda_xc_bn05)
-    result = evaluate(hyb_lda_xc, rho=rho, derivatives=0).zk
-    @test result ≈ [-0.162837, -0.234719, -0.286980, -0.329442, -0.365816] atol=1e-5
+    result = evaluate(hyb_lda_xc, rho=rho, derivatives=0:1)
+    @test result.zk ≈ [-0.162837, -0.234719, -0.286980, -0.329442, -0.365816] atol=1e-5
 
     # GGA
     gga_x = Functional(:hyb_gga_x_s12h)
-    result = evaluate(gga_x, rho=rho, sigma=sigma, derivatives=0).zk
-    @test result ≈ [-0.350425, -0.362603, -0.389472, -0.421598, -0.452075] atol=1e-5
+    result = evaluate(gga_x, rho=rho, sigma=sigma, derivatives=0:1)
+    @test result.zk ≈ [-0.350425, -0.362603, -0.389472, -0.421598, -0.452075] atol=1e-5
 end
 
 @testset "LDA and GGA evaluate!" begin