Merge branch 'develop' of https://github.com/mohanchen/abacus-mc into develop

Author: mohanchen

.github/workflows/version_check.yml

@@ -0,0 +1,45 @@
+name: Version Check
+on:
+  release:
+    types: [published]
+
+jobs:
+  validate_version:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0  # Fetch complete git history for version comparison
+
+      # Extract last two tags for version comparison
+      - name: Get version history
+        id: versions
+        run: |
+          # Get previous tag (skip current tag)
+          PREV_TAG=$(git describe --tags --abbrev=0 $(git rev-list --tags --skip=1 --max-count=1))
+          # Current tag being published (extracted from GITHUB_REF)
+          CURRENT_TAG=${GITHUB_REF#refs/tags/}
+          echo "prev_tag=${PREV_TAG}" >> $GITHUB_OUTPUT
+          echo "current_tag=${CURRENT_TAG}" >> $GITHUB_OUTPUT
+
+      # Validate version.h matches the release tag
+      - name: Assert version increment
+        run: |
+          CODE_VERSION=$(grep -oP '#define\s+VERSION\s+"\K\d+(\.\d+){2,3}' source/version.h)
+
+          if [[ -z "$CODE_VERSION" ]]; then
+            echo "::error::Failed to extract version from source/version.h"
+            exit 1
+          fi
+
+          # Verify that the version in version.h matches the tag
+          if [[ "${{ steps.versions.outputs.current_tag }}" != "v${CODE_VERSION}" ]]; then
+            echo "::error::Version mismatch: tag=${{ steps.versions.outputs.current_tag }} ≠ code=${CODE_VERSION}"
+            exit 1
+          fi
+
+          # Ensure the version has been incremented
+          if [[ "${{ steps.versions.outputs.prev_tag}}" == "${{ steps.versions.outputs.current_tag }}" ]]; then
+            echo "::error::Version unchanged: ${{ steps.versions.outputs.current_tag }}"
+            exit 1
+          fi

source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.cpp

@@ -271,7 +271,13 @@ void pseudopot_cell_vnl::init(const UnitCell& ucell,
             resmem_sh_op()(s_tab, this->tab.getSize());
             resmem_ch_op()(c_vkb, nkb * npwx);
         }
+        #ifdef __DSP
+        base_device::memory::resize_memory_op_mt<std::complex<double>, base_device::DEVICE_CPU>()
+        (this->z_vkb, this->vkb.size, "Nonlocal<PW>::ps");
+        memcpy(this->z_vkb,this->vkb.c,this->vkb.size*16);
+        #else
         this->z_vkb = this->vkb.c;
+        #endif
         this->d_tab = this->tab.ptr;
         // There's no need to delete double precision pointers while in a CPU environment.
     }

source/module_hamilt_pw/hamilt_pwdft/operator_pw/nonlocal_pw.cpp

@@ -185,7 +185,12 @@ void Nonlocal<OperatorPW<T, Device>>::add_nonlocal_pp(T *hpsi_in, const T *becp,
         int npm = m;
         //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
         // denghui replace 2022-10-20
-        gemm_op()(
+        #ifdef __DSP
+            ModuleBase::gemm_op_mt<T, Device>()
+        #else
+            gemm_op()
+        #endif
+            (
             transa,
             transb,
             this->npw,
@@ -259,7 +264,12 @@ void Nonlocal<OperatorPW<T, Device>>::act(
             int npm = nbands;
             //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
             // denghui replace 2022-10-20
-            gemm_op()(
+            #ifdef __DSP
+            ModuleBase::gemm_op_mt<T, Device>()
+            #else
+            gemm_op()
+            #endif
+            (
                 transa,
                 transb,
                 nkb,

source/module_hamilt_pw/hamilt_pwdft/operator_pw/nonlocal_pw.h

@@ -89,8 +89,13 @@ class Nonlocal<OperatorPW<T, Device>> : public OperatorPW<T, Device>
     using gemm_op = ModuleBase::gemm_op<T, Device>;
     using nonlocal_op = nonlocal_pw_op<Real, Device>;
     using setmem_complex_op = base_device::memory::set_memory_op<T, Device>;
+    #ifdef __DSP
+    using resmem_complex_op = base_device::memory::resize_memory_op_mt<T, Device>;
+    using delmem_complex_op = base_device::memory::delete_memory_op_mt<T, Device>;
+    #else
     using resmem_complex_op = base_device::memory::resize_memory_op<T, Device>;
     using delmem_complex_op = base_device::memory::delete_memory_op<T, Device>;
+    #endif
     using syncmem_complex_h2d_op = base_device::memory::synchronize_memory_op<T, Device, base_device::DEVICE_CPU>;
 
     T one{1, 0};

source/module_io/read_input_item_system.cpp

@@ -812,7 +812,12 @@ void ReadInput::item_system()
                 const std::string warningstr = nofound_str(avail_list, "precision");
                 ModuleBase::WARNING_QUIT("ReadInput", warningstr);
             }
-
+            if (para.inp.precision == "single" && para.inp.basis_type == "lcao")
+            {
+                ModuleBase::WARNING_QUIT(
+                    "ReadInput",
+                    "Single precision is not supported for NAO basis,\nPlease use double precision for NAO basis.\n");
+            }
             // cpu single precision is not supported while float_fftw lib is not available
             if (para.inp.device == "cpu" && para.inp.precision == "single")
             {

source/version.h

@@ -1,3 +1,3 @@
 #ifndef VERSION
-#define VERSION "v3.9.0.6"
+#define VERSION "v3.9.0.7"
 #endif