Update modelnac to adapt namd_lmi

.github/workflows/release-binaries.yml

@@ -42,43 +42,20 @@ jobs:
 
   linux-x86_64:
     runs-on: ubuntu-latest
-    container: centos:7
     steps:
       - uses: actions/checkout@v1
-      - uses: actions/setup-node@v3
+      - uses: actions-rs/toolchain@v1
         with:
-          node-version: '16'
-
-      - name: Install Rust
-        run: |
-          sed -i.bak \
-            -e 's|^mirrorlist=|#mirrorlist=|g' \
-            -e 's|^#baseurl=http://mirror.centos.org/centos|baseurl=https://vault.centos.org/centos|g' \
-            /etc/yum.repos.d/CentOS-Base.repo
-          yum makecache
-          yum group install -y 'Development Tools'
-          yum install -y which
-          yum install -y epel-release
-          yum install -y cmake3
-          alternatives --install /usr/local/bin/cmake cmake /usr/bin/cmake 10 \
-            --slave /usr/local/bin/ctest ctest /usr/bin/ctest \
-            --slave /usr/local/bin/cpack cpack /usr/bin/cpack \
-            --slave /usr/local/bin/ccmake ccmake /usr/bin/ccmake \
-            --family cmake
-          alternatives --install /usr/local/bin/cmake cmake /usr/bin/cmake3 20 \
-            --slave /usr/local/bin/ctest ctest /usr/bin/ctest3 \
-            --slave /usr/local/bin/cpack cpack /usr/bin/cpack3 \
-            --slave /usr/local/bin/ccmake ccmake /usr/bin/ccmake3 \
-            --family cmake
-          curl --proto '=https' --tlsv1.2 -sSf https://sh.rustup.rs | bash -s -- -y --target x86_64-unknown-linux-gnu
-          echo $HOME/.cargo/bin >> $GITHUB_PATH
-          source $HOME/.cargo/env
-          which rustup
-          which cargo
+          profile: minimal
+          toolchain: stable
+          default: true
 
       - name: Build
-        run: |
-          cargo build --verbose --release --target x86_64-unknown-linux-gnu
+        uses: actions-rs/cargo@v1
+        with:
+          command: build
+          args: --verbose --release --target x86_64-unknown-linux-gnu --no-default-features
+          use-cross: true
 
       - name: Optimize and package binary
         run: |

Cross.toml

@@ -0,0 +1,6 @@
+[build]
+xargo = false
+default-target = "x86_64-unknown-linux-gnu"
+
+[target.x86_64-unknown-linux-gnu]
+image = "ghcr.io/cross-rs/x86_64-unknown-linux-gnu:main-centos"

src/commands/modelnac.rs

@@ -141,10 +141,11 @@ I suggest providing `gamma_half` argument to avoid confusion.");
         // <i|p|j>, transition dipole moment
         let mut pijs  = na::Array5::<c64>::zeros((nsw, nspin, 3, nbrange, nbrange));
 
-        let nspinor = match wav.wavecar_type {
-            WavecarType::NonCollinear => 2,
-            _ => 1usize,
+        let lncl    = match wav.wavecar_type {
+            WavecarType::NonCollinear => true,
+            _ => false,
         };
+        let nspinor = if lncl { 2usize } else { 1 };
         let nplw = wav.nplws[ikpoint - 1] as usize;
         let mut phi = na::Array2::<c64>::zeros((nbrange, nplw));
         let gvecs = na::arr2(&wav.generate_fft_grid_cart(ikpoint as u64 - 1))
@@ -192,6 +193,7 @@ I suggest providing `gamma_half` argument to avoid confusion.");
 
         f.new_dataset::<usize>().create("ikpoint")?.write_scalar(&self.ikpoint)?;
         f.new_dataset::<usize>().create("nspin")?.write_scalar(&nspin)?;
+        f.new_dataset::<bool>().create("lncl")?.write_scalar(&lncl)?;
         f.new_dataset::<usize>().create("nbands")?.write_scalar(&nbands)?;
         f.new_dataset::<usize>().create("ndigit")?.write_scalar(&4)?;
         f.new_dataset::<[usize;2]>().create("brange")?.write_scalar(&brange)?;