Merge branch 'develop' into LC_Exx-new

Author: 1041176461

.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

docs/advanced/input_files/input-main.md

@@ -156,7 +156,6 @@
     - [out\_mat\_xc2](#out_mat_xc2)
     - [out\_mat\_l](#out_mat_l)
     - [out\_eband\_terms](#out_eband_terms)
-    - [out\_hr\_npz/out\_dm\_npz](#out_hr_npzout_dm_npz)
     - [dm\_to\_rho](#dm_to_rho)
     - [out\_mul](#out_mul)
     - [out\_app\_flag](#out_app_flag)
@@ -1881,13 +1880,6 @@ These variables are used to control the output of properties.
 - **Description**: Whether to print the band energy terms separately in the file `OUT.${suffix}/${term}_out.dat`. The terms include the kinetic, pseudopotential (local + nonlocal), Hartree and exchange-correlation (including exact exchange if calculated).
 - **Default**: False
 
-### out_hr_npz/out_dm_npz (Under Development Feature)
-
-- **Type**: Boolean
-- **Availability**: Numerical atomic orbital basis
-- **Description**: Whether to print Hamiltonian matrices $H(R)$/density matrics $DM(R)$ in npz format. This feature does not work for gamma-only calculations.
-- **Default**: False
-
 ### dm_to_rho (Under Development Feature)
 
 - **Type**: Boolean
@@ -1919,7 +1911,7 @@ These variables are used to control the output of properties.
 ### out_interval
 
 - **Type**: Integer
-- **Description**: Control the interval for printing charge density, local potential, electrostatic potential, Mulliken population analysis, $r(R)$, $H(R)$, $S(R)$, $T(R)$, $dH(R)$, $H(k)$, $S(k)$ and $\psi(k)$ matrices during molecular dynamics calculations. Check input parameters [out_chg](#out_chg), [out_pot](#out_pot), [out_mul](#out_mul), [out_mat_r](#out_mat_r), [out_mat_hs2](#out_mat_hs2), [out_mat_t](#out_mat_t), [out_mat_dh](#out_mat_dh), [out_mat_hs](#out_mat_hs) and [out_wfc_lcao](#out_wfc_lcao) for more information, respectively.
+- **Description**: After self-consistent-field calculations, control the interval of ionic movements for printing properties. These properties cover charge density, local potential, electrostatic potential, Hamiltonian matrix, overlap matrix, density matrix, Mulliken population analysis and so on.
 - **Default**: 1
 
 ### out_element_info

source/Makefile.Objects

@@ -538,6 +538,7 @@ OBJS_IO=input_conv.o\
     write_wfc_r.o\
     output_log.o\
     output_mat_sparse.o\
+    ctrl_output_lcao.o\
     para_json.o\
     abacusjson.o\
     general_info.o\

source/module_elecstate/elecstate.h

@@ -1,5 +1,6 @@
 #ifndef ELECSTATE_H
 #define ELECSTATE_H
+
 #include "fp_energy.h"
 #include "module_cell/klist.h"
 #include "module_elecstate/module_charge/charge.h"
@@ -169,8 +170,6 @@ class ElecState
 
     bool skip_weights = false;
 };
-    
-
 
 } // namespace elecstate
 #endif

source/module_elecstate/elecstate_lcao.h

@@ -1,5 +1,5 @@
-#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_ELECSTATE_ELECSTATE_LCAO_H
-#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_ELECSTATE_ELECSTATE_LCAO_H
+#ifndef ELECSTATE_LCAO_H
+#define ELECSTATE_LCAO_H
 
 #include "elecstate.h"
 #include "module_elecstate/module_dm/density_matrix.h"