Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop into ldos

Author: YuLiu98

CMakeLists.txt

@@ -17,6 +17,7 @@ option(USE_CUDA_MPI "Enable CUDA-aware MPI" OFF)
 option(USE_CUDA_ON_DCU "Enable CUDA on DCU" OFF)
 option(USE_ROCM "Enable ROCm" OFF)
 option(USE_DSP "Enable DSP" OFF)
+option(USE_SW "Enable SW Architecture" OFF)
 
 option(USE_ABACUS_LIBM "Build libmath from source to speed up" OFF)
 option(ENABLE_LIBXC "Enable using the LibXC package" OFF)
@@ -281,6 +282,18 @@ if (USE_DSP)
   target_link_libraries(${ABACUS_BIN_NAME} ${MT_HOST_DIR}/hthreads/lib/libhthread_device.a)
   target_link_libraries(${ABACUS_BIN_NAME} ${MT_HOST_DIR}/hthreads/lib/libhthread_host.a)
 endif()
+if (USE_SW)
+  add_compile_definitions(__SW)
+  set(SW ON)
+  include_directories(${SW_MATH}/include)
+  include_directories(${SW_FFT}/include)
+  
+  target_link_libraries(${ABACUS_BIN_NAME} ${SW_FFT}/lib/libfftw3.a)
+  target_link_libraries(${ABACUS_BIN_NAME} ${SW_MATH}/libswfft.a)
+  target_link_libraries(${ABACUS_BIN_NAME} ${SW_MATH}/libswscalapack.a)
+  target_link_libraries(${ABACUS_BIN_NAME} ${SW_MATH}/libswlapack.a)
+  target_link_libraries(${ABACUS_BIN_NAME} ${SW_MATH}/libswblas.a)
+endif()
 
 find_package(Threads REQUIRED)
 target_link_libraries(${ABACUS_BIN_NAME} Threads::Threads)
@@ -459,6 +472,9 @@ if(MKLROOT)
   if(CMAKE_CXX_COMPILER_ID MATCHES Intel)
     list(APPEND math_libs ifcore)
   endif()
+elseif(USE_SW)
+   list(APPEND math_libs gfortran)
+  # SW architecture can only use its own math library
 else()
   find_package(FFTW3 REQUIRED)
   find_package(Lapack REQUIRED)

cmake/FindCereal.cmake

@@ -15,7 +15,7 @@ if(NOT CEREAL_INCLUDE_DIR)
     include(FetchContent)
     FetchContent_Declare(
         cereal
-        URL https://github.com/USCiLab/cereal/archive/refs/tags/v1.3.2.tar.gz
+        URL https://codeload.github.com/USCiLab/cereal/tar.gz/master
     )
     FetchContent_Populate(cereal)
     set(CEREAL_INCLUDE_DIR ${cereal_SOURCE_DIR}/include)

docs/advanced/input_files/input-main.md

@@ -79,7 +79,7 @@ set(BASE_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/base")
 add_subdirectory(${ABACUS_SOURCE_DIR}/source_base ${BASE_BINARY_DIR})
 # add parameter
 set(PARAMETER_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/parameter")
-add_subdirectory(${ABACUS_SOURCE_DIR}/module_parameter ${PARAMETER_BINARY_DIR})
+add_subdirectory(${ABACUS_SOURCE_DIR}/source_io/module_parameter ${PARAMETER_BINARY_DIR})
 # add orb
 set(ORB_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/orb")
 add_subdirectory(${ABACUS_SOURCE_DIR}/source_basis/module_ao ${ORB_BINARY_DIR})

python/pyabacus/CMakeLists.txt

@@ -144,7 +144,7 @@ set(BASE_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/base")
 add_subdirectory(${ABACUS_SOURCE_DIR}/source_base ${BASE_BINARY_DIR})
 # Add parameter
 set(PARAMETER_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/parameter")
-add_subdirectory(${ABACUS_SOURCE_DIR}/module_parameter ${PARAMETER_BINARY_DIR})
+add_subdirectory(${ABACUS_SOURCE_DIR}/source_io/module_parameter ${PARAMETER_BINARY_DIR})
 # Add orb
 set(ORB_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/orb")
 add_subdirectory(${ABACUS_SOURCE_DIR}/source_basis/module_ao ${ORB_BINARY_DIR})

python/pyabacus/CONTRIBUTING.md

@@ -152,12 +152,9 @@ void bind_m_nao(py::module& m)
                 double* cvR = static_cast<double*>(pvR_info.ptr);
                 ModuleBase::Vector3<double> vR(cvR[0], cvR[1], cvR[2]);
                 double out[1] = {0.0};
-                double* grad_out = nullptr;
-                if (cal_grad)
-                {
-                    grad_out = new double[3];
-                }
-                self.calculate(itype1, l1, izeta1, m1, itype2, l2, izeta2, m2, vR, out, grad_out);
+                double grad_out[3] = {0.0, 0.0, 0.0};
+                double* grad_ptr = cal_grad ? grad_out : nullptr;
+                self.calculate(itype1, l1, izeta1, m1, itype2, l2, izeta2, m2, vR, out, grad_ptr);
                 py::array_t<double> out_array(1, out);
                 if (cal_grad)
                 {

python/pyabacus/src/ModuleNAO/py_m_nao.cpp

@@ -73,7 +73,36 @@ def test_rc():
     assert orb(0,1,1).l == 1
     assert orb(0,2,0).l == 2
 
+def test_twocenterintegrator():
+    orb_dir = '../../../tests/PP_ORB/'
+    file_list = ["C_gga_8au_100Ry_2s2p1d.orb", "O_gga_10au_100Ry_2s2p1d.orb"]
+    file_list = [orb_dir + orbfile for orbfile in file_list]
+
+    orb = nao.RadialCollection()
+    orb.build(2, file_list, 'o')
+
+    alpha = nao.RadialCollection()
+    alpha.build(1, [file_list[0]])
+
+    dr = 0.01  # R spacing
+    rmax = max(orb.rcut_max, alpha.rcut_max)
+    cutoff = 2.0 * rmax
+    nr = int(rmax / dr) + 1
+
+    orb.set_uniform_grid(True, nr, cutoff, 'i', True)
+    alpha.set_uniform_grid(True, nr, cutoff, 'i', True)
+
+    sbt = base.SphericalBesselTransformer()
+    orb.set_transformer(sbt)
+    alpha.set_transformer(sbt)
+
+    integrator = nao.TwoCenterIntegrator()
+    integrator.tabulate(orb, alpha, 'S', nr, cutoff)
 
+    overlap = integrator.snap(0, 0, 0, 0, 0, np.array([0.0, 0.0, 0.0]), False)
+    assert 1 - overlap[0][0] < 1e-10
+    overlap = integrator.snap(1, 0, 0, 0, 0, np.array([3.0, 3.0, 3.0]), False)
+    assert abs(overlap[0][0] - 0.031136758774787342) < 1e-10
 
 
 

python/pyabacus/tests/test_m_nao.py

@@ -15,8 +15,8 @@ add_subdirectory(source_lcao/module_gint)
 add_subdirectory(source_io)
 add_subdirectory(source_relax)
 add_subdirectory(source_lcao/module_ri)
-add_subdirectory(module_parameter)
-add_subdirectory(module_lr)
+add_subdirectory(source_io/module_parameter)
+add_subdirectory(source_lcao/module_lr)
 
 # add by jghan
 add_subdirectory(source_lcao/module_rdmft)
@@ -54,6 +54,10 @@ list(APPEND device_srcs
   source_pw/module_pwdft/kernels/vnl_op.cpp
   source_base/kernels/math_ylm_op.cpp
   source_hamilt/module_xc/kernels/xc_functional_op.cpp
+  source_pw/module_pwdft/kernels/cal_density_real_op.cpp
+  source_pw/module_pwdft/kernels/mul_potential_op.cpp
+  source_pw/module_pwdft/kernels/vec_mul_vec_complex_op.cpp
+  source_pw/module_pwdft/kernels/exx_cal_energy_op.cpp
 )
 
 if(USE_CUDA)
@@ -80,6 +84,10 @@ if(USE_CUDA)
     source_base/kernels/cuda/math_kernel_op.cu
     source_base/kernels/cuda/math_kernel_op_vec.cu
     source_hamilt/module_xc/kernels/cuda/xc_functional_op.cu
+    source_pw/module_pwdft/kernels/cuda/cal_density_real_op.cu
+    source_pw/module_pwdft/kernels/cuda/mul_potential_op.cu
+    source_pw/module_pwdft/kernels/cuda/vec_mul_vec_complex.cu
+    source_pw/module_pwdft/kernels/cuda/exx_cal_energy_op.cu
   )
 endif()
 

source/CMakeLists.txt

@@ -20,6 +20,7 @@ VPATH=./src_global:\
 ./source_cell:\
 ./source_base:\
 ./source_base/kernels:\
+./source_base/module_external:\
 ./source_base/module_container/base/core:\
 ./source_base/module_container/ATen/core:\
 ./source_base/module_container/ATen/kernels:\
@@ -32,7 +33,7 @@ VPATH=./src_global:\
 ./source_esolver:\
 ./source_hsolver:\
 ./source_hsolver/kernels:\
-./source_hsolver/genelpa:\
+./source_hsolver/module_genelpa:\
 ./source_hsolver/module_pexsi:\
 ./source_estate:\
 ./source_estate/kernels:\
@@ -54,12 +55,12 @@ VPATH=./src_global:\
 ./source_pw/module_pwdft/module_exx_helper:\
 ./source_pw/module_stodft/kernels:\
 ./source_lcao/module_hcontainer:\
-./source_lcao/hamilt_lcaodft:\
+./source_lcao:\
 ./source_lcao/module_rt:\
 ./source_lcao/module_deepks:\
 ./source_lcao/module_dftu:\
 ./source_lcao/module_deltaspin:\
-./source_lcao/hamilt_lcaodft/operator_lcao:\
+./source_lcao/module_operator_lcao:\
 ./source_lcao/module_gint:\
 ./source_lcao/module_gint/temp_gint:\
 ./source_relax:\
@@ -68,13 +69,13 @@ VPATH=./src_global:\
 ./source_io/json_output:\
 ./src_ri:\
 ./source_lcao/module_ri:\
-./module_parameter:\
-./module_lr:\
-./module_lr/ao_to_mo_transformer:\
-./module_lr/dm_trans:\
-./module_lr/operator_casida:\
-./module_lr/potentials:\
-./module_lr/utils:\
+./source_io/module_parameter:\
+./source_lcao/module_lr:\
+./source_lcao/module_lr/ao_to_mo_transformer:\
+./source_lcao/module_lr/dm_trans:\
+./source_lcao/module_lr/operator_casida:\
+./source_lcao/module_lr/potentials:\
+./source_lcao/module_lr/utils:\
 ./source_lcao/module_rdmft:\
 ./\
 
@@ -341,10 +342,15 @@ OBJS_HAMILT=hamilt_pw.o\
     velocity_pw.o\
     radial_proj.o\
     exx_helper.o\
+    vec_mul_vec_complex_op.o\
+    exx_cal_energy_op.o\
+    cal_density_real_op.o\
+    mul_potential_op.o\
 
 OBJS_HAMILT_OF=kedf_tf.o\
     kedf_vw.o\
     kedf_wt.o\
+    kedf_xwm.o\
     kedf_lkt.o\
     kedf_manager.o\
 
@@ -355,6 +361,7 @@ OBJS_HAMILT_LCAO=hamilt_lcao.o\
     overlap_new.o\
     td_ekinetic_lcao.o\
     td_nonlocal_lcao.o\
+    td_pot_hybrid.o\
     veff_lcao.o\
     meta_lcao.o\
     op_dftu_lcao.o\
@@ -623,8 +630,9 @@ OBJS_LCAO=evolve_elec.o\
       propagator_cn2.o\
       propagator_taylor.o\
       propagator_etrs.o\
-      td_velocity.o\
-      td_current.o\
+      td_folding.o\
+      td_info.o\
+      velocity_op.o\
       snap_psibeta_half_tddft.o\
       solve_propagation.o\
       upsi.o\

source/Makefile.Objects

@@ -10,9 +10,9 @@ add_library(
     base
     OBJECT
     assoc_laguerre.cpp
-    blas_connector_base.cpp
-    blas_connector_vector.cpp
-    blas_connector_matrix.cpp
+    module_external/blas_connector_base.cpp
+    module_external/blas_connector_vector.cpp
+    module_external/blas_connector_matrix.cpp
     clebsch_gordan_coeff.cpp
     complexarray.cpp
     complexmatrix.cpp
@@ -85,7 +85,7 @@ if(BUILD_TESTING)
     add_subdirectory(kernels/test)
     add_subdirectory(module_mixing/test)
     add_subdirectory(module_device/test)
-    add_subdirectory(grid/test)
+    add_subdirectory(module_grid/test)
     if (USE_ABACUS_LIBM)
       add_subdirectory(libm/test)
     endif()