Refactor: Input and parameter module (deepmodeling#4508)

Refactor: Input and parameter module --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> Co-authored-by: pxlxingliang <[email protected]>
Shen-Zhen-Xiong · Jul 9, 2024 · 52a9600 · 52a9600
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diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -677,6 +677,7 @@ target_link_libraries(
   planewave
   surchem
   neighbor
+  io_input
   io_basic
   io_advanced
   relax
@@ -692,6 +693,7 @@ target_link_libraries(
   psi_initializer
   esolver
   vdw
+  parameter
   device
   container)
 

diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
@@ -47,7 +47,7 @@
     - [pw\_diag\_thr](#pw_diag_thr)
     - [pw\_diag\_nmax](#pw_diag_nmax)
     - [pw\_diag\_ndim](#pw_diag_ndim)
-    - [diago_full_acc](#diago_full_acc)
+    - [diago\_full\_acc](#diago_full_acc)
     - [erf\_ecut](#erf_ecut)
     - [fft\_mode](#fft_mode)
     - [erf\_height](#erf_height)
@@ -147,6 +147,8 @@
     - [out\_mat\_t](#out_mat_t)
     - [out\_mat\_dh](#out_mat_dh)
     - [out\_mat\_xc](#out_mat_xc)
+    - [out\_hr\_npz/out\_dm\_npz](#out_hr_npzout_dm_npz)
+    - [dm\_to\_rho](#dm_to_rho)
     - [out\_app\_flag](#out_app_flag)
     - [out\_ndigits](#out_ndigits)
     - [out\_interval](#out_interval)
@@ -172,6 +174,7 @@
   - [DeePKS](#deepks)
     - [deepks\_out\_labels](#deepks_out_labels)
     - [deepks\_scf](#deepks_scf)
+    - [deepks\_equiv](#deepks_equiv)
     - [deepks\_model](#deepks_model)
     - [bessel\_descriptor\_lmax](#bessel_descriptor_lmax)
     - [bessel\_descriptor\_ecut](#bessel_descriptor_ecut)
@@ -954,6 +957,7 @@ calculations.
   - **cg**: cg method.
   - **bpcg**: bpcg method, which is a block-parallel Conjugate Gradient (CG) method, typically exhibits higher acceleration in a GPU environment.
   - **dav**: the Davidson algorithm.
+  - **dav_subspace**: subspace Davidson algorithm
 
   For atomic orbitals basis,
 
@@ -2664,7 +2668,7 @@ These variables are used to control DFT+U correlated parameters
   - 1: For p-electron orbits, the plus U correction is needed.
   - 2: For d-electron orbits, the plus U correction is needed.
   - 3: For f-electron orbits, the plus U correction is needed.
-- **Default**: None
+- **Default**: -1
 
 ### hubbard_u
 

diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt
@@ -15,6 +15,7 @@ add_subdirectory(module_hamilt_lcao/module_gint)
 add_subdirectory(module_io)
 add_subdirectory(module_relax)
 add_subdirectory(module_ri)
+add_subdirectory(module_parameter)
 
 add_library(
     driver

diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -65,6 +65,7 @@ VPATH=./src_global:\
 ./module_io/json_output:\
 ./src_ri:\
 ./module_ri:\
+./module_parameter:\
 ./\
 
 OBJS_ABACUS_PW=${OBJS_MAIN}\
@@ -109,6 +110,7 @@ ${OBJS_HSOLVER_PEXSI}\
 OBJS_MAIN=main.o\
     driver.o\
     driver_run.o\
+    parameter.o
 
 OBJS_BASE=abfs-vector3_order.o\
     assoc_laguerre.o\
@@ -426,6 +428,7 @@ OBJS_XC=xc_functional.o\
     xc_funct_hcth.o\
 
 OBJS_IO=input.o\
+    input_conv_tmp.o\
     input_conv.o\
     berryphase.o\
     bessel_basis.o\
@@ -456,7 +459,6 @@ OBJS_IO=input.o\
     unk_overlap_pw.o\
     write_wfc_pw.o\
     winput.o\
-    write_input.o\
     write_cube.o\
     write_rho.o\
     write_pot.o\
@@ -474,6 +476,15 @@ OBJS_IO=input.o\
     readin_info.o\
     output_info.o\
     parse_args.o\
+    read_input.o\
+    read_input_item_general.o\
+    read_input_item_pw.o\
+    read_input_item_sdft.o\
+    read_input_item_relax.o\
+    read_input_item_lcao.o\
+    read_input_item_postprocess.o\
+    read_input_item_md.o\
+    read_input_item_other.o\
 
 OBJS_IO_LCAO=cal_r_overlap_R.o\
       write_orb_info.o\

diff --git a/source/driver.cpp b/source/driver.cpp
@@ -1,5 +1,6 @@
 #include "driver.h"
 
+#include "module_base/global_file.h"
 #include "module_base/memory.h"
 #include "module_base/timer.h"
 #include "module_esolver/esolver.h"
@@ -9,7 +10,9 @@
 #include "module_io/input_conv.h"
 #include "module_io/para_json.h"
 #include "module_io/print_info.h"
+#include "module_io/read_input.h"
 #include "module_io/winput.h"
+#include "module_parameter/parameter.h"
 Driver::Driver()
 {
 }
@@ -27,10 +30,12 @@ void Driver::init()
 
     time_t time_start = std::time(nullptr);
     ModuleBase::timer::start();
+    // (0) print the start information
+    this->print_start_info();
 
     // (1) read the input parameters.
-    // INPUT should be initalized here and then pass to atomic world, mohan 2024-05-12
-    // INPUT should not be GlobalC, mohan 2024-05-12
+    // INPUT should be initalized here and then pass to atomic world, mohan
+    // 2024-05-12 INPUT should not be GlobalC, mohan 2024-05-12
     Driver::reading();
 
     // (2) welcome to the atomic world!
@@ -41,24 +46,97 @@ void Driver::init()
     Print_Info::print_time(time_start, time_finish);
 
     // (4) close all of the running logs
-    INPUT.close_log();
+    ModuleBase::Global_File::close_all_log(GlobalV::MY_RANK, PARAM.inp.out_alllog);
 
     // (5) output the json file
     // Json::create_Json(&GlobalC::ucell.symm,GlobalC::ucell.atoms,&INPUT);
     Json::create_Json(&GlobalC::ucell, &INPUT);
 }
 
+void Driver::print_start_info()
+{
+#ifdef VERSION
+    const char* version = VERSION;
+#else
+    const char* version = "unknown";
+#endif
+#ifdef COMMIT_INFO
+#include "commit.h"
+    const char* commit = COMMIT;
+#else
+    const char* commit = "unknown";
+#endif
+    time_t time_now = time(nullptr);
+
+    INPUT.start_time = time_now;
+    PARAM.set_start_time(time_now);
+    GlobalV::ofs_running << "                                                  "
+                            "                                   "
+                         << std::endl;
+    GlobalV::ofs_running << "                              ABACUS " << version << std::endl << std::endl;
+    GlobalV::ofs_running << "               Atomic-orbital Based Ab-initio "
+                            "Computation at UStc                    "
+                         << std::endl
+                         << std::endl;
+    GlobalV::ofs_running << "                     Website: http://abacus.ustc.edu.cn/           "
+                            "                  "
+                         << std::endl;
+    GlobalV::ofs_running << "               Documentation: https://abacus.deepmodeling.com/     "
+                            "                  "
+                         << std::endl;
+    GlobalV::ofs_running << "                  Repository: "
+                            "https://github.com/abacusmodeling/abacus-develop       "
+                         << std::endl;
+    GlobalV::ofs_running << "                              "
+                            "https://github.com/deepmodeling/abacus-develop         "
+                         << std::endl;
+    GlobalV::ofs_running << "                      Commit: " << commit << std::endl << std::endl;
+    GlobalV::ofs_running << std::setiosflags(std::ios::right);
+
+#ifdef __MPI
+    // GlobalV::ofs_running << "    Version: Parallel, under ALPHA test" <<
+    // std::endl; GlobalV::ofs_running << "    Version: Parallel, in
+    // development" << std::endl; GlobalV::ofs_running << "    Processor Number
+    // is " << GlobalV::NPROC << std::endl;
+    ModuleBase::TITLE("Input", "init");
+    ModuleBase::TITLE("Input", "Bcast");
+#else
+    GlobalV::ofs_running << "    This is SERIES version." << std::endl;
+    ModuleBase::TITLE("Input", "init");
+#endif
+    GlobalV::ofs_running << "    Start Time is " << ctime(&time_now);
+    GlobalV::ofs_running << "                                                  "
+                            "                                   "
+                         << std::endl;
+    GlobalV::ofs_running << " -------------------------------------------------"
+                            "-----------------------------------"
+                         << std::endl;
+}
+
 void Driver::reading()
 {
     ModuleBase::timer::tick("Driver", "reading");
+    // temperarily
+    GlobalV::MY_RANK = PARAM.sys.myrank;
+    GlobalV::NPROC = PARAM.sys.nproc;
 
-    // (1) read INPUT
-    INPUT.Init(GlobalV::global_in_card);
+    // (1) read the input file
+    ModuleIO::ReadInput read_input(PARAM.sys.myrank);
+    read_input.read_parameters(PARAM, GlobalV::global_in_card);
 
-    // (2) copy the variables from INPUT to each class
+    // (2) create the output directory
+    read_input.create_directory(PARAM);
+
+    // (3) write the input file
+    std::stringstream ss1;
+    ss1 << GlobalV::global_out_dir << GlobalV::global_in_card;
+    read_input.write_parameters(PARAM, ss1.str());
+
+    // (*temp*) copy the variables from INPUT to each class
+    Input_Conv::tmp_convert();
     Input_Conv::Convert();
 
-    // (3) define the 'DIAGONALIZATION' world in MPI
+    // (4) define the 'DIAGONALIZATION' world in MPI
     Parallel_Global::split_diag_world(GlobalV::DIAGO_PROC,
                                       GlobalV::NPROC,
                                       GlobalV::MY_RANK,
@@ -77,7 +155,8 @@ void Driver::reading()
     ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "GSIZE", GlobalV::GSIZE);
 
 #ifdef __MPI
-    // (4)  divide the GlobalV::NPROC processors into GlobalV::KPAR for k-points parallelization.
+    // (5)  divide the GlobalV::NPROC processors into GlobalV::KPAR for k-points
+    // parallelization.
     Parallel_Global::init_pools(GlobalV::NPROC,
                                 GlobalV::MY_RANK,
                                 GlobalV::NSTOGROUP,
@@ -90,15 +169,9 @@ void Driver::reading()
                                 GlobalV::MY_POOL);
 #endif
 
-    // (5) Read in parameters about wannier functions.
+    // (6) Read in parameters about wannier functions.
     winput::Init(GlobalV::global_wannier_card);
 
-    // (6) Print the parameters into INPUT file.
-    std::stringstream ss1;
-    ss1 << GlobalV::global_out_dir << GlobalV::global_in_card;
-    INPUT.Print(ss1.str());
-    // ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"READING CARDS");
-
     ModuleBase::timer::tick("Driver", "reading");
 }
 

diff --git a/source/driver.h b/source/driver.h
@@ -14,6 +14,11 @@ class Driver
     void init();
 
   private:
+    /**
+     * @brief Print the start information.
+     *
+     */
+    void print_start_info();
     /**
      * @brief Reading the parameters and split the MPI world.
      * This function read the parameter in "INPUT", "STRU" etc,

diff --git a/source/main.cpp b/source/main.cpp
@@ -5,9 +5,9 @@
 
 #include "driver.h"
 #include "fftw3.h"
-#include "module_base/global_variable.h"
 #include "module_base/parallel_global.h"
 #include "module_io/parse_args.h"
+#include "module_parameter/parameter.h"
 #ifdef _OPENMP
 #include <omp.h>
 #endif
@@ -25,12 +25,15 @@ int main(int argc, char** argv)
     read the mpi parameters in the command-line,
     initialize the mpi environment.
     */
-    Parallel_Global::read_mpi_parameters(argc, argv, GlobalV::NPROC, GlobalV::MY_RANK);
+    int nproc = 1;
+    int my_rank = 0;
+    Parallel_Global::read_mpi_parameters(argc, argv, nproc, my_rank);
 #ifdef _OPENMP
     // ref: https://www.fftw.org/fftw3_doc/Usage-of-Multi_002dthreaded-FFTW.html
     fftw_init_threads();
     fftw_plan_with_nthreads(omp_get_max_threads());
 #endif
+    PARAM.set_rank_nproc(my_rank, nproc);
 
     /*
     main program for doing electronic structure calculations.