Merge branch 'develop' into ccp_framework

Author: 1041176461

docs/CONTRIBUTING.md

@@ -57,7 +57,7 @@ For those who are interested in the source code, the following figure shows the
 |-- module_elecstate            The module for defining the electronic state and its operations.
 |   |-- module_charge           The module for calculating the charge density, charge mixing
 |   |-- potentials              The module for calculating the potentials, including Hartree, exchange-correlation, local pseudopotential, etc.
-|-- module_esolver              The module defining task-specific driver of corresponding workflow for evaluating energies, forces, etc., including lj, dp, ks, sdft, ofdft, etc.
+|-- source_esolver              The module defining task-specific driver of corresponding workflow for evaluating energies, forces, etc., including lj, dp, ks, sdft, ofdft, etc.
 |   |                           TDDFT, Orbital-free DFT, etc.
 |-- module_hamilt_general       The module for defining general Hamiltonian that can be used both in PW and LCAO calculations.
 |   |-- module_ewald            The module for calculating the Ewald summation.
@@ -77,7 +77,7 @@ For those who are interested in the source code, the following figure shows the
 |   |-- hamilt_pwdft            The module for defining the Hamiltonian in PW-DFT calculations.
 |   |   |-- operator_pw         The module for defining the operators in PW-DFT calculations.
 |   `-- hamilt_stodft           The module for defining the Hamiltonian in STODFT calculations.
-|-- module_hsolver              The module for solving the Hamiltonian with different diagonalization methods, including CG, Davidson in PW
+|-- source_hsolver              The module for solving the Hamiltonian with different diagonalization methods, including CG, Davidson in PW
 |   |                           calculations, and scalapack and genelpa in LCAO calculations.
 |-- module_io                   The module for reading of INPUT files and output properties including band structure, density of states, charge density, etc.
 |-- module_md                   The module for performing molecular dynamics.

docs/advanced/acceleration/cuda.md

@@ -12,7 +12,7 @@ In ABACUS, we provide the option to use GPU devices to accelerate performance. T
 
 - **Parallel strategy**: K point parallel.
 
-Unlike PW basis, only the grid integration module (module_gint) and the diagonalization of the Hamiltonian matrix (module_hsolver) have been implemented with GPU acceleration under LCAO basis.
+Unlike PW basis, only the grid integration module (module_gint) and the diagonalization of the Hamiltonian matrix (source_hsolver) have been implemented with GPU acceleration under LCAO basis.
 
 ## Required hardware/software
 

docs/advanced/input_files/input-main.md

@@ -134,6 +134,7 @@
   - [Output Variables](#variables-related-to-output-information)
     - [out\_freq\_elec](#out_freq_elec)
     - [out\_chg](#out_chg)
+    - [out\_xc\_r](#out_xc_r)
     - [out\_pot](#out_pot)
     - [out\_dm](#out_dmk)
     - [out\_dm1](#out_dmr)
@@ -1652,6 +1653,25 @@ These variables are used to control the output of properties.
 - **Default**: 0 3
 - **Note**: In the 3.10-LTS version, the file names are SPIN1_CHG.cube and SPIN1_CHG_INI.cube, etc. 
 
+### out_xc_r
+
+- **Type**: Integer \[Integer\](optional)
+- **Description**: 
+  The first integer controls whether to output the exchange-correlation (in Bohr^-3) on real space grids using Libxc to folder `OUT.${suffix}`:
+  - 0: rho, amag, sigma, exc
+  - 1: vrho, vsigma
+  - 2: v2rho2, v2rhosigma, v2sigma2
+  - 3: v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3
+  - 4: v4rho4, v4rho3sigma, v4rho2sigma2, v4rhosigma3, v4sigma4
+  The meaning of the files is presented in [Libxc](https://libxc.gitlab.io/manual/libxc-5.1.x/)
+
+  The second integer controls the precision of the charge density output, if not given, will use `3` as default.
+
+  ---
+  The circle order of the charge density on real space grids is: x is the outer loop, then y and finally z (z is moving fastest).
+
+- **Default**: -1 3
+
 ### out_pot
 
 - **Type**: Integer

python/pyabacus/CMakeLists.txt

@@ -14,7 +14,7 @@ find_package(pybind11 CONFIG REQUIRED)
 set(ABACUS_SOURCE_DIR "${PROJECT_SOURCE_DIR}/../../source")
 set(BASE_PATH "${ABACUS_SOURCE_DIR}/module_base")
 set(NAO_PATH "${ABACUS_SOURCE_DIR}/module_basis/module_nao")
-set(HSOLVER_PATH "${ABACUS_SOURCE_DIR}/module_hsolver")
+set(HSOLVER_PATH "${ABACUS_SOURCE_DIR}/source_hsolver")
 set(PSI_PATH "${ABACUS_SOURCE_DIR}/module_psi")
 set(ENABLE_LCAO ON)
 list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/../../cmake")

python/pyabacus/CONTRIBUTING.md

@@ -74,7 +74,7 @@ find_package(pybind11 CONFIG REQUIRED)
 set(ABACUS_SOURCE_DIR "${PROJECT_SOURCE_DIR}/../../source")
 set(BASE_PATH "${ABACUS_SOURCE_DIR}/module_base")
 set(NAO_PATH "${ABACUS_SOURCE_DIR}/module_basis/module_nao")
-set(HSOLVER_PATH "${ABACUS_SOURCE_DIR}/module_hsolver")
+set(HSOLVER_PATH "${ABACUS_SOURCE_DIR}/source_hsolver")
 set(PSI_PATH "${ABACUS_SOURCE_DIR}/module_psi")
 set(ENABLE_LCAO ON)
 list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/../../cmake")

python/pyabacus/src/hsolver/py_diago_cg.hpp

@@ -14,7 +14,7 @@
 #include <ATen/core/tensor_map.h>
 #include <ATen/core/tensor_types.h>
 
-#include "module_hsolver/diago_cg.h"
+#include "source_hsolver/diago_cg.h"
 #include "module_base/module_device/memory_op.h"
 
 namespace py = pybind11;

python/pyabacus/src/hsolver/py_diago_dav_subspace.hpp

@@ -10,7 +10,7 @@
 #include <pybind11/numpy.h>
 #include <pybind11/stl.h>
 
-#include "module_hsolver/diago_dav_subspace.h"
+#include "source_hsolver/diago_dav_subspace.h"
 
 namespace py = pybind11;
 

python/pyabacus/src/hsolver/py_diago_david.hpp

@@ -10,7 +10,7 @@
 #include <pybind11/numpy.h>
 #include <pybind11/stl.h>
 
-#include "module_hsolver/diago_david.h"
+#include "source_hsolver/diago_david.h"
 
 namespace py = pybind11;
 

python/pyabacus/src/hsolver/py_hsolver.cpp

@@ -5,7 +5,7 @@
 #include <pybind11/complex.h>
 #include <pybind11/numpy.h>
 
-#include "module_hsolver/diago_dav_subspace.h"
+#include "source_hsolver/diago_dav_subspace.h"
 #include "module_base/kernels/math_kernel_op.h"
 #include "module_base/module_device/types.h"
 

source/CMakeLists.txt

@@ -5,12 +5,12 @@ add_subdirectory(module_elecstate)
 add_subdirectory(module_hamilt_general)
 add_subdirectory(module_hamilt_pw)
 add_subdirectory(module_hamilt_lcao)
-add_subdirectory(module_hsolver)
+add_subdirectory(source_hsolver)
 add_subdirectory(module_basis/module_ao)
 add_subdirectory(module_basis/module_nao)
 add_subdirectory(module_md)
 add_subdirectory(module_basis/module_pw)
-add_subdirectory(module_esolver)
+add_subdirectory(source_esolver)
 add_subdirectory(module_hamilt_lcao/module_gint)
 add_subdirectory(module_io)
 add_subdirectory(module_relax)
@@ -35,8 +35,8 @@ list(APPEND device_srcs
   module_hamilt_pw/hamilt_pwdft/kernels/meta_op.cpp
   module_hamilt_pw/hamilt_stodft/kernels/hpsi_norm_op.cpp
   module_basis/module_pw/kernels/pw_op.cpp
-  module_hsolver/kernels/dngvd_op.cpp
-  module_hsolver/kernels/bpcg_kernel_op.cpp
+  source_hsolver/kernels/dngvd_op.cpp
+  source_hsolver/kernels/bpcg_kernel_op.cpp
   module_elecstate/kernels/elecstate_op.cpp
 
   # module_psi/kernels/psi_memory_op.cpp
@@ -65,8 +65,8 @@ if(USE_CUDA)
     module_hamilt_pw/hamilt_stodft/kernels/cuda/hpsi_norm_op.cu
     module_hamilt_pw/hamilt_pwdft/kernels/cuda/onsite_op.cu
     module_basis/module_pw/kernels/cuda/pw_op.cu
-    module_hsolver/kernels/cuda/dngvd_op.cu
-    module_hsolver/kernels/cuda/bpcg_kernel_op.cu
+    source_hsolver/kernels/cuda/dngvd_op.cu
+    source_hsolver/kernels/cuda/bpcg_kernel_op.cu
     module_elecstate/kernels/cuda/elecstate_op.cu
 
     # module_psi/kernels/cuda/memory_op.cu
@@ -92,8 +92,8 @@ if(USE_ROCM)
     module_hamilt_pw/hamilt_pwdft/kernels/rocm/onsite_op.hip.cu
     module_hamilt_pw/hamilt_stodft/kernels/rocm/hpsi_norm_op.hip.cu
     module_basis/module_pw/kernels/rocm/pw_op.hip.cu
-    module_hsolver/kernels/rocm/dngvd_op.hip.cu
-    module_hsolver/kernels/rocm/bpcg_kernel_op.hip.cu
+    source_hsolver/kernels/rocm/dngvd_op.hip.cu
+    source_hsolver/kernels/rocm/bpcg_kernel_op.hip.cu
     module_elecstate/kernels/rocm/elecstate_op.hip.cu
 
     # module_psi/kernels/rocm/memory_op.hip.cu