refactor: add pw_basis for esolver_fp

fix: Makefile cannot compile
change the name of repeated files: hamilt_pw.cpp diago_cg.cpp diago_david.cpp basis_pw.cpp to hamilt_pw_old.cpp diago_cg_old.cpp diago_david_old.cpp basis_pw_old.cpp

Author: Qianruipku

source/Makefile

@@ -14,10 +14,15 @@ VPATH=./src_global\
 :./module_cell\
 :./module_base\
 :./module_md\
+:./module_pw\
 :./module_surchem\
 :./module_deepks\
 :./module_xc\
 :./module_esolver\
+:./module_hsolver\
+:./module_elecstate\
+:./module_psi\
+:./module_hamilt\
 :./src_pw\
 :./src_lcao\
 :./src_ions\

source/Makefile.Objects

@@ -260,12 +260,47 @@ xc_functional_wrapper_tauxc.o \
 xc_functional_wrapper_xc.o \
 xc_functional.o \
 
+OBJ_PLANEWAVE=fft.o\
+pw_basis.o\
+pw_basis_k.o\
+pw_distributeg.o\
+pw_distributeg_method1.o\
+pw_distributeg_method2.o\
+pw_distributer.o\
+pw_init.o\
+pw_operation.o\
+pw_transform.o\
+pw_transform_k.o
+
+OBJ_HSOLVER=diago_blas.o\
+diago_cg.o\
+diago_david.o\
+diago_elpa.o\
+diago_iter_assist.o\
+hsolver_lcao.o\
+hsolver_pw.o\
+
+OBJ_ELECSTATES=elecstate.o\
+dm2d_to_grid.o\
+elecstate_lcao.o\
+elecstate_pw.o\
+
+OBJ_PSI=psi.o
+
+OBJ_HAMILT=hamilt_lcao.o\
+hamilt_pw.o
+
 OBJS_FIRST_PRINCIPLES=$(OBJS_MAIN)\
 $(OBJS_PW)\
 $(OBJS_LCAO)\
 $(OBJS_ESOLVER)\
 $(OBJS_XC)\
 $(OBJS_SURCHEM)\
+$(OBJ_PLANEWAVE)\
+$(OBJ_HSOLVER)\
+$(OBJ_ELECSTATES)\
+$(OBJ_PSI)\
+${OBJ_HAMILT}\
 charge.o \
 charge_mixing.o \
 charge_pulay.o \
@@ -323,14 +358,14 @@ dmft.o \
 
 OBJS_COMMON=atom_spec.o \
 unitcell.o \
-pw_basis.o\
+pw_basis_old.o\
 bspline_sf.o\
 hamilt.o \
 pw_complement.o\
 wf_local.o \
-hamilt_pw.o \
-diago_david.o\
-diago_cg.o\
+hamilt_pw_old.o \
+diago_david_old.o\
+diago_cg_old.o\
 output.o  \
 run_md_classic.o\
 LJ_potential.o\

source/module_elecstate/test/CMakeLists.txt

@@ -6,7 +6,7 @@ remove_definitions(-D__ROCM)
 AddTest(
   TARGET EState_updaterhok_pw
   LIBS ${math_libs} base 
-  SOURCES updaterhok_pw_test.cpp ../../src_pw/charge.cpp ../../src_parallel/parallel_reduce.cpp ../../src_parallel/ft.cpp ../../src_pw/pw_basis.cpp ../../src_pw/pw_complement.cpp ../../src_pw/klist.cpp ../../src_parallel/parallel_kpoints.cpp ../../src_pw/occupy.cpp  ../../module_elecstate/elecstate_pw.cpp ../../module_elecstate/elecstate.cpp
+  SOURCES updaterhok_pw_test.cpp ../../src_pw/charge.cpp ../../src_parallel/parallel_reduce.cpp ../../src_parallel/ft.cpp ../../src_pw/pw_basis_old.cpp ../../src_pw/pw_complement.cpp ../../src_pw/klist.cpp ../../src_parallel/parallel_kpoints.cpp ../../src_pw/occupy.cpp  ../../module_elecstate/elecstate_pw.cpp ../../module_elecstate/elecstate.cpp
 )
 
 install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})

source/module_esolver/esolver_fp.cpp

@@ -0,0 +1,12 @@
+#include "esolver_fp.h"
+#include "../module_base/global_variable.h"
+namespace ModuleESolver
+{
+    void ESolver_FP::Init(Input& inp, UnitCell_pseudo& cell)
+    {
+        this->pw_rho.initgrids(cell.lat0, cell.latvec, 4 * inp.ecutwfc, GlobalV::NPROC_IN_POOL, GlobalV::RANK_IN_POOL);
+        this->pw_rho.initparameters(false, 4 * inp.ecutwfc);
+        this->pw_rho.setuptransform();
+        this->pw_rho.collect_local_pw(); 
+    }
+}

source/module_esolver/esolver_fp.h

@@ -1,12 +1,15 @@
 #ifndef ESOLVER_FP_H
 #define ESOLVER_FP_H
 #include "./esolver.h"
+#include "../module_pw/pw_basis.h"
 // #include "hamilt.h"
 namespace ModuleESolver
 {
     class ESolver_FP : public ESolver
     {
     public:
+        ModulePW::PW_Basis pw_rho;
+        virtual void Init(Input& inp, UnitCell_pseudo& cell) override;
         // Hamilt* phamilt;
     };
 }

source/module_pw/pw_basis.h

@@ -53,26 +53,26 @@ class PW_Basis
 
     //Init the grids for FFT
     void initgrids(
-        double lat0_in, //unit length (unit in bohr)
-        ModuleBase::Matrix3 latvec_in, // Unitcell lattice vectors (unit in lat0) 
-        double gridecut, //unit in Ry, ecut to set up grids
-        int poolnproc_in, // Number of processors in this pool
-        int poolrank_in // Rank in this pool
+        const double lat0_in, //unit length (unit in bohr)
+        const ModuleBase::Matrix3 latvec_in, // Unitcell lattice vectors (unit in lat0) 
+        const double gridecut, //unit in Ry, ecut to set up grids
+        const int poolnproc_in, // Number of processors in this pool
+        const int poolrank_in // Rank in this pool
     );
     //Init the grids for FFT
     void initgrids(
-        double lat0_in,
-        ModuleBase::Matrix3 latvec_in, // Unitcell lattice vectors
-        int nx_in, int bigny_in, int nz_in,
-        int poolnproc_in, // Number of processors in this pool
-        int poolrank_in // Rank in this pool
+        const double lat0_in,
+        const ModuleBase::Matrix3 latvec_in, // Unitcell lattice vectors
+        const int nx_in, int bigny_in, int nz_in,
+        const int poolnproc_in, // Number of processors in this pool
+        const int poolrank_in // Rank in this pool
     );
 
     //Init some parameters
     void initparameters(
-        bool gamma_only_in,
-        double pwecut_in, //unit in Ry, ecut to decides plane waves
-        int distribution_type_in
+        const bool gamma_only_in,
+        const double pwecut_in, //unit in Ry, ecut to decides plane waves
+        const int distribution_type_in = 1
     );
 
 //===============================================
@@ -112,7 +112,8 @@ class PW_Basis
 
     //distribute plane waves and grids and set up fft
     void setuptransform();
-    
+
+protected:
     //distribute plane waves to different processors
     void distribute_g();
 
@@ -123,7 +124,7 @@ class PW_Basis
     void getstartgr();
 
 
-
+public:
     //prepare for transforms between real and reciprocal spaces
     void collect_local_pw();
 
@@ -147,6 +148,7 @@ class PW_Basis
     int poolrank;
     //distribute plane waves to different processors
 
+protected:
     //method 1: first consider number of plane waves
     void distribution_method1(); 
     // Distribute sticks to cores in method 1.
@@ -218,6 +220,7 @@ class PW_Basis
     void recip2real(std::complex<float> * in, float *out); //in:(nz, ns)  ; out(nplane,nx*ny)
     void recip2real(std::complex<float> * in, std::complex<float> * out); //in:(nz, ns)  ; out(nplane,nx*ny)
 #endif
+protected:
     //gather planes and scatter sticks of all processors
     template<typename T>
     void gatherp_scatters(std::complex<T> *in, std::complex<T> *out); 

source/module_pw/pw_basis_k.cpp

@@ -20,11 +20,11 @@ PW_Basis_K::~PW_Basis_K()
 }
 
 void PW_Basis_K:: initparameters(
-    bool gamma_only_in,
-    double gk_ecut_in,
-    int nks_in, //number of k points in this pool
-    ModuleBase::Vector3<double> *kvec_d_in, // Direct coordinates of k points
-    int distribution_type_in
+    const bool gamma_only_in,
+    const double gk_ecut_in,
+    const int nks_in, //number of k points in this pool
+    const ModuleBase::Vector3<double> *kvec_d_in, // Direct coordinates of k points
+    const int distribution_type_in
 )
 {
     this->nks = nks_in;

source/module_pw/pw_basis_k.h

@@ -49,11 +49,11 @@ class PW_Basis_K : public PW_Basis
 
     //init parameters of pw_basis_k class
     void initparameters(
-        bool gamma_only_in,
-        double ecut_in,
-        int nk_in, //number of k points in this pool
-        ModuleBase::Vector3<double> *kvec_d, // Direct coordinates of k points
-        int distribution_type_in
+        const bool gamma_only_in,
+        const double ecut_in,
+        const int nk_in, //number of k points in this pool
+        const ModuleBase::Vector3<double> *kvec_d, // Direct coordinates of k points
+        const int distribution_type_in
     );
 
 
@@ -68,15 +68,16 @@ class PW_Basis_K : public PW_Basis
 public:
     //prepare for transforms between real and reciprocal spaces
     void setuptransform();
-    
-    //create igl2isz_k map array for fft
-    void setupIndGk();
 
     int *igl2isz_k; //[npwk_max*nks] map (ig,ik) to (is,iz) 
 
     //create Direct coordinate, Cartesian coordinate, norm2 of plane waves in each processor
     void collect_local_pw();
 
+private:
+    //create igl2isz_k map array for fft
+    void setupIndGk();
+
 public:
     void real2recip(double * in, std::complex<double> * out, int ik); //in:(nplane,nx*ny)  ; out(nz, ns)
     void real2recip(std::complex<double> * in, std::complex<double> * out, int ik); //in:(nplane,nx*ny)  ; out(nz, ns)

source/module_pw/pw_init.cpp

@@ -13,11 +13,11 @@ namespace ModulePW
 /// Output: nx, ny, nz, nxyz, latvec, G, GT, GGT
 /// 
 void PW_Basis:: initgrids(
-        double lat0_in, //unit length (unit in bohr)
-        ModuleBase::Matrix3 latvec_in, // Unitcell lattice vectors
-        double gridecut,
-        int poolnproc_in,
-        int poolrank_in
+        const double lat0_in, //unit length (unit in bohr)
+        const ModuleBase::Matrix3 latvec_in, // Unitcell lattice vectors
+        const double gridecut,
+        const int poolnproc_in,
+        const int poolrank_in
 )
 {
     //init lattice
@@ -34,24 +34,24 @@ void PW_Basis:: initgrids(
     //-------------------------init grids-------------------------
     //------------------------------------------------------------
     double tpiba2 = ModuleBase::TWO_PI * ModuleBase::TWO_PI / this->lat0 / this->lat0;
-    gridecut = gridecut / tpiba2;
+    const double gridecut_lat = gridecut / tpiba2;
     ModuleBase::Vector3<double> lat;
     int *ibox = new int[3];// ibox[i] are the minimal FFT dimensions,
 
     lat.x = latvec.e11;
     lat.y = latvec.e12;
     lat.z = latvec.e13;
-    ibox[0] = int(sqrt(gridecut) * sqrt(lat * lat)) + 1;
+    ibox[0] = int(sqrt(gridecut_lat) * sqrt(lat * lat)) + 1;
 
     lat.x = latvec.e21;
     lat.y = latvec.e22;
     lat.z = latvec.e23;
-    ibox[1] = int(sqrt(gridecut) * sqrt(lat * lat)) + 1;
+    ibox[1] = int(sqrt(gridecut_lat) * sqrt(lat * lat)) + 1;
 
     lat.x = latvec.e31;
     lat.y = latvec.e32;
     lat.z = latvec.e33;
-    ibox[2] = int(sqrt(gridecut) * sqrt(lat * lat)) + 1;
+    ibox[2] = int(sqrt(gridecut_lat) * sqrt(lat * lat)) + 1;
 
     int n1,n2,n3; 
     n1 = n2 = n3 = 0;
@@ -66,7 +66,7 @@ void PW_Basis:: initgrids(
                 f.y = igy;
                 f.z = igz;
                 double modulus = f * (this->GGT * f);
-                if(modulus <= gridecut)
+                if(modulus <= gridecut_lat)
                 {
                     if(n1 < abs(igx)) n1 = abs(igx);
                     if(n2 < abs(igy)) n2 = abs(igy);
@@ -146,11 +146,11 @@ void PW_Basis:: initgrids(
 /// Output: nx, ny, nz, nxyz, latvec, G, GT, GGT
 /// 
 void PW_Basis:: initgrids(
-    double lat0_in,
-    ModuleBase::Matrix3 latvec_in, // Unitcell lattice vectors
-    int nx_in, int bigny_in, int nz_in,
-    int poolnproc_in,
-    int poolrank_in
+    const double lat0_in,
+    const ModuleBase::Matrix3 latvec_in, // Unitcell lattice vectors
+    const int nx_in, int bigny_in, int nz_in,
+    const int poolnproc_in,
+    const int poolrank_in
 )
 {
     this->lat0 = lat0_in;
@@ -172,9 +172,9 @@ void PW_Basis:: initgrids(
 
 //Init some parameters
 void PW_Basis:: initparameters(
-    bool gamma_only_in,
-    double pwecut_in,
-    int distribution_type_in
+    const bool gamma_only_in,
+    const double pwecut_in,
+    const int distribution_type_in
 )
 {
     this->gamma_only = gamma_only_in;

source/module_pw/test/test1-1-1.cpp

@@ -25,8 +25,7 @@ TEST_F(PWTEST,test1_1_1)
 
     pwtest.initgrids(lat0, latvec, wfcecut,nproc_in_pool, rank_in_pool);
     pwtest.initparameters(gamma_only, wfcecut, distribution_type);
-    pwtest.distribute_r();
-    pwtest.distribute_g();
+    pwtest.setuptransform();
     pwtest.collect_local_pw();
     ModuleBase::Matrix3 GT,G,GGT;
     GT = latvec.Inverse();