Merge branch 'develop' into refactor/hegvd_op

Author: Cstandardlib

.github/workflows/test.yml

@@ -132,12 +132,12 @@ jobs:
         run: |
           cmake --build build --target test ARGS="-V --timeout 1700 -R 03_NAO_multik"
 
-      - name: 04_LJ_DP Test
+      - name: 04_FF Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R 04_LJ_DP"
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 04_FF"
 
       - name: 05_rtTDDFT Test
         env:
@@ -186,4 +186,4 @@ jobs:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|source_psi|MODULE_RI'"
+          cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_FF|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|source_psi|MODULE_RI'"

CMakeLists.txt

@@ -654,6 +654,15 @@ if(DEFINED DeePMD_DIR)
   endif()
 endif()
 
+if(DEFINED NEP_DIR)
+  find_package(NEP REQUIRED)
+
+  if(NEP_FOUND)
+    add_compile_definitions(__NEP)
+    target_link_libraries(${ABACUS_BIN_NAME} NEP::nep)
+  endif()
+endif()
+
 if(DEFINED TensorFlow_DIR)
   find_package(TensorFlow REQUIRED)
   include_directories(${TensorFlow_DIR}/include)

cmake/FindNEP.cmake

@@ -0,0 +1,49 @@
+###############################################################################
+# - Find NEP
+# Finds the NEP header and library.
+#
+# This module will search for the NEP library, looking for a hint
+# from the NEP_DIR environment variable or CMake variable.
+#
+# This module defines the following variables:
+#
+#  NEP_FOUND        - True if the NEP library and headers were found.
+#  NEP_INCLUDE_DIR  - The directory where nep.h is located.
+#  NEP_LIBRARY      - The full path to the NEP library.
+#
+# It also defines the following imported target:
+#
+#  NEP::nep     - The NEP library target.
+#
+###############################################################################
+# Note: Currently only CPU version is supported, Since the NEP interface with GPU support is not available yet.
+#       In feature, if available, we can use USE_CUDA to switch between CPU and GPU version.
+
+find_path(NEP_INCLUDE_DIR nep.h
+    HINTS ${NEP_DIR}
+    PATH_SUFFIXES "include"
+    )
+
+find_library(NEP_LIBRARY
+    NAMES nep
+    HINTS ${NEP_DIR}
+    PATH_SUFFIXES "lib"
+    )
+
+include(FindPackageHandleStandardArgs)
+find_package_handle_standard_args(NEP
+    DEFAULT_MSG
+    NEP_LIBRARY NEP_INCLUDE_DIR)
+
+if(NEP_FOUND)
+    if(NOT TARGET NEP::nep)
+        add_library(NEP::nep UNKNOWN IMPORTED)
+        set_target_properties(NEP::nep PROPERTIES
+            IMPORTED_LINK_INTERFACE_LANGUAGES "C"
+            IMPORTED_LOCATION "${NEP_LIBRARY}"
+            INTERFACE_INCLUDE_DIRECTORIES "${NEP_INCLUDE_DIR}"
+        )
+    endif()
+endif()
+
+mark_as_advanced(NEP_INCLUDE_DIR NEP_LIBRARY)

docs/advanced/input_files/input-main.md

@@ -147,7 +147,6 @@
     - [out\_band](#out_band)
     - [out\_proj\_band](#out_proj_band)
     - [out\_stru](#out_stru)
-    - [out\_bandgap](#out_bandgap)
     - [out\_level](#out_level)
     - [out\_alllog](#out_alllog)
     - [out\_mat\_hs](#out_mat_hs)
@@ -536,6 +535,7 @@ These variables are used to control general system parameters.
   - tddft: real-time time-dependent density functional theory (TDDFT)
   - lj: Leonard Jones potential
   - dp: DeeP potential, see details in [md.md](../md.md#dpmd)
+  - nep: Neuroevolution Potential, see details in [md.md](../md.md#nep)
   - ks-lr: Kohn-Sham density functional theory + LR-TDDFT (Under Development Feature)
   - lr: LR-TDDFT with given KS orbitals (Under Development Feature)
 - **Default**: ksdft
@@ -1844,14 +1844,6 @@ These variables are used to control the output of properties.
 - **Description**: Whether to output structure files per ionic step in geometry relaxation calculations into `OUT.${suffix}/STRU_ION${istep}_D`, where `${istep}` is the ionic step.
 - **Default**: False
 
-### out_bandgap
-
-- **Type**: Boolean
-- **Description**: Whether to print the bandgap per electronic iteration into `OUT.${suffix}/running_${calculation}.log`. The value of bandgaps can be obtained by searching for the keyword:
-  - [nupdown](#nupdown) > 0: `E_bandgap_up` and `E_bandgap_dw`
-  - [nupdown](#nupdown) = 0: `E_bandgap`
-- **Default**: False
-
 ### out_level
 
 - **Type**: String
@@ -2319,7 +2311,7 @@ Warning: this function is not robust enough for the current version. Please try
   - 0: Don't include bandgap label
   - 1: Include target bandgap label (see [deepks\_band\_range](#deepks_band_range) for more details)
   - 2: Include multiple bandgap label (see [deepks\_band\_range](#deepks_band_range) for more details)
-  - 3: For systems containing H atoms only, HOMO is defined as the max occupation expect H atoms and the bandgap label is the energy between HOMO and (HOMO + 1)
+  - 3: Used for systems containing H atoms. Here HOMO is defined as the max occupation except H atoms and the bandgap label is the energy between HOMO and (HOMO + 1)
 - **Default**: 0
 
 ### deepks_band_range
@@ -3336,7 +3328,7 @@ These variables are used to control molecular dynamics calculations. For more in
 ### pot_file
 
 - **Type**: String
-- **Description**: The filename of DP potential files, see [md.md](../md.md#dpmd) in detail.
+- **Description**: The filename of DP/NEP potential files, see [md.md](../md.md#dpmd) in detail.
 - **Default**: graph.pb
 
 ### dp_rescaling

docs/advanced/install.md

@@ -55,6 +55,17 @@ Similarly, DeePMD-kit supports PyTorch backend but its libraries are placed at a
 cmake -B build -DDeePMD_DIR=/dir_to_deepmd-kit -DTorch_DIR=/dir_to_pytorch
 ```
 
+## Build with NEP
+This interface enables running MD simulations with the NEP model. It requires the [NEP_CPU](https://github.com/brucefan1983/NEP_CPU) library, which can be easily installed using toolchain as shown below:
+```bash
+./install_abacus_toolchain.sh --with-nep=install
+```
+
+To build ABACUS:
+```bash
+cmake -B build -DNEP_DIR=/path/to/nep_cpu
+```
+
 ## Build with LibRI and LibComm
 
 The new EXX implementation depends on two external libraries:

docs/advanced/interface/TB2J.md

@@ -66,7 +66,6 @@ out_mul                        1
 #Parameters (4.Relaxation)
 ks_solver                      genelpa
 scf_nmax                       200
-out_bandgap                    0
 
 #Parameters (5.LCAO)
 basis_type                     lcao

docs/advanced/md.md

@@ -87,4 +87,8 @@ ABACUS performs the [Multi-Scale Shock Technique (MSST) integration](https://jou
 Compiling ABACUS with [DeePMD-kit](https://github.com/deepmodeling/deepmd-kit), MD calculations based on machine learning DP model is enabled.
 
 To employ DPMD calculations, [esolver_type](./input_files/input-main.md#esolver_type) should be set to `dp`.
-And the filename of DP model is specified by keyword [pot_file](./input_files/input-main.md#pot_file).
+And the filename of DP model is specified by keyword [pot_file](./input_files/input-main.md#pot_file).
+
+## NEP
+
+If ABACUS is compiled with the Neuroevolution Potential ([NEP](https://gpumd.org/potentials/nep.html)), MD simulations using  NEP models are enabled. To use this feature, set [esolver_type](./input_files/input-main.md#esolver_type) to `nep` and specify the potential file path with the [pot_file](./input_files/input-main.md#pot_file) keyword in your INPUT file.

examples/03_spin_polarized/ATOM/INPUT

@@ -46,7 +46,6 @@ cal_force          1
 cal_stress         1
 out_stru           1  # print STRU in OUT
 out_chg            0  # print CHG or not
-out_bandgap        1  # if bandgap and mul out, chg will out
 out_mul            1  # print Mulliken charge and mag of atom in mulliken.txt
 # out_wfc_lcao       1
 # out_interval       1

examples/19_dftu/NiO/INPUT

@@ -28,7 +28,6 @@ dft_plus_u    1
 orbital_corr    2 2 -1
 hubbard_u    5.0 5.0 0.0
 
-out_bandgap 1
 out_chg 1
 out_mul 1
 

examples/relax/pw_output/INPUT

@@ -37,7 +37,6 @@ out_dos         1  # dos.txt g
 out_elf         1  # elf.txt
 out_band        1  # eig.txt
 out_stru        1  # g
-out_bandgap     1
 
 out_app_flag    0