Test: UnitTest for module_tddft (deepmodeling#2580)

* Merge develop branch to TDDFT branch (deepmodeling#2249) * Add the dipole and spectrum post-processing script. (deepmodeling#1928) * Add the Dipole and post-processing script necessary to calculate the spectrum using TDDFT. * fix td_val test bug. * Fix: bug in parsing strings mixed with " ", "\t" (deepmodeling#1951) * Use template to reconstruct parse_expression * Feature: output R matrix at each MD step * Modify'matrix_HS' to 'matrix' for R matrix output * Merge branches 'develop' and 'develop' of https://github.com/1041176461/abacus-develop into develop * Fix: modify index in parse_expression * Fix: bug in parsing strings mixed with " ", "\t" --------- Co-authored-by: jiyuang <[email protected]> * solve conflicts * solve conflicts * solve conflicts * solve conflicts * solve conflicts * Fix : bug of multi-kpoint for tddft (deepmodeling#2023) * fix bug of electric field in tddft * fix bug of dipole and electric field * fix bug of multi-kpoint for tddft * unit conversion of out_efield * delete useless paramters for tddft (td_val_elec*) * delete useless parameters for tddft * pack all changes in tddft * solve conflicts * delete td_val --------- Co-authored-by: HeFuxiang94 <[email protected]> Co-authored-by: jiyuyang <[email protected]> Co-authored-by: jiyuang <[email protected]> * New propagator for better Convergence (deepmodeling#2253) * New propagator for better Convergence * Add files via upload * Add files via upload * Modified the code's implementation approach. I have modified the implementation approach of the code, and this one involves less changes to the original code. It also includes handling for multiple k-points. * Delete module_esolver directory * Delete module_hamilt_general directory * Delete module_hamilt_lcao directory * Add files via upload * Update dipole.py (deepmodeling#2270) * Simplify matrix multiplication and add new propagator method (deepmodeling#2272) * Add the dipole and spectrum post-processing script. (deepmodeling#1928) * Add the Dipole and post-processing script necessary to calculate the spectrum using TDDFT. * fix td_val test bug. * Fix: bug in parsing strings mixed with " ", "\t" (deepmodeling#1951) * Use template to reconstruct parse_expression * Feature: output R matrix at each MD step * Modify'matrix_HS' to 'matrix' for R matrix output * Merge branches 'develop' and 'develop' of https://github.com/1041176461/abacus-develop into develop * Fix: modify index in parse_expression * Fix: bug in parsing strings mixed with " ", "\t" --------- Co-authored-by: jiyuang <[email protected]> * solve conflicts * solve conflicts * solve conflicts * solve conflicts * solve conflicts * Fix : bug of multi-kpoint for tddft (deepmodeling#2023) * fix bug of electric field in tddft * fix bug of dipole and electric field * fix bug of multi-kpoint for tddft * unit conversion of out_efield * delete useless paramters for tddft (td_val_elec*) * delete useless parameters for tddft * pack all changes in tddft * solve conflicts * delete td_val * simplify matrix multiplication and update new propagator for tddft * add autotests for new propagator * fix bug of ekb in tddft * delete temp output * update ref of new propagator * update CASES --------- Co-authored-by: HeFuxiang94 <[email protected]> Co-authored-by: jiyuyang <[email protected]> Co-authored-by: jiyuang <[email protected]> Co-authored-by: Qianrui <[email protected]> * delete td_htype and update ref of tddft autotests * delete td_htype * refactor tddft code * move read_paramter of electric field to input_conv.cpp for tddft * sve conflicts * move definition of tag * convert read_parameter * add namespace module_tddft * remove tmp file * move read_paramters of electric field in tddft to input_conv.cpp * add force of tddft efield * add annotations * move read_parameters from H_TDDFT_pw.cpp to input_conv.cpp * add ifdef __LCAO * remove input parameter of read_td_efield * remove input parameter of read_td_efield * fix bug for input UTs * change name of parameters of compute_force in H_TDDFT_pw.h * improve annotation * solve conflicts * solve conflicts * add UT for read_td_efield * add ifdef __LCAO * add ifdef __LCAO * mistake for TEST and TEST_F * fix ReadTdEfieldTest * fix ReadTdEfieldTest * add doublenear() for EXPECT_EQ in ReadEfieldTest * add nampspace for doublenear * add nampspace for doublenear * mistake * replace doublenear with EXPECT_NEAR * TEST_F * delete nband in propagator * add UT for module tddft * comment add_test * fix bug of prepare() in H_TDDFT_pw.cpp * split tddft_test * fix bug * fix bug of UT for tddft * add tddft prefix * add UT for cblacs_gridinit * fix bug of UT for tddft * fix bug of UT for tddft --------- Co-authored-by: HeFuxiang94 <[email protected]> Co-authored-by: jiyuyang <[email protected]> Co-authored-by: jiyuang <[email protected]> Co-authored-by: HTZhao <[email protected]> Co-authored-by: Omega <[email protected]> Co-authored-by: Qianrui <[email protected]>
jinzx10 · Jun 10, 2023 · f4335f8 · f4335f8
1 parent c0cc66c
commit f4335f8
Show file tree

Hide file tree

Showing 21 changed files with 1,208 additions and 90 deletions.
diff --git a/source/module_base/blacs_connector.h b/source/module_base/blacs_connector.h
@@ -33,7 +33,8 @@ extern "C"
 	void Cblacs_gridmap(int* icontxt, int *usermap, int ldumap, int nprow, int npcol);
 		// Informational and Miscellaneous
 	void Cblacs_gridinfo(int icontxt, int* nprow, int *npcol, int *myprow, int *mypcol);
-	int  Cblacs_pnum(int icontxt, int prow, int pcol);
-	void Cblacs_pcoord(int icontxt, int pnum, int *prow, int *pcol);
+    void Cblacs_gridinit(int* icontxt, char* layout, int nprow, int npcol);
+    int Cblacs_pnum(int icontxt, int prow, int pcol);
+    void Cblacs_pcoord(int icontxt, int pnum, int *prow, int *pcol);
 	void Cblacs_exit(int icontxt);
 }
diff --git a/source/module_base/test/CMakeLists.txt b/source/module_base/test/CMakeLists.txt
@@ -4,6 +4,11 @@ AddTest(
   LIBS ${math_libs}
   SOURCES blas_connector_test.cpp
 )
+AddTest(
+  TARGET base_blacs_connector
+  LIBS ${math_libs}
+  SOURCES blacs_connector_test.cpp
+)
 AddTest(
   TARGET base_timer
   SOURCES timer_test.cpp ../timer.cpp

diff --git a/source/module_base/test/blacs_connector_test.cpp b/source/module_base/test/blacs_connector_test.cpp
@@ -0,0 +1,53 @@
+#include "../blacs_connector.h"
+
+#include <mpi.h>
+
+#include "gtest/gtest.h"
+
+/************************************************
+ *  unit test of functions in blacs_connector.h
+ ***********************************************/
+
+/**
+ * - Tested Function
+ *   - Cblacs_gridinit
+ *     - Initializes a grid of processors with a given number of rows and columns.
+ *        The function creates a cartesian topology of all the processors initialized
+ *        by the BLS library. In this topology, each processor is identified by its
+ *        coordinates (row, col) in the grid.
+ */
+
+TEST(blacs_connector, Cblacs_gridinit)
+{
+    int icontxt;
+    char layout[] = "ROW";
+    int nprow = 1;
+    int npcol = 1;
+
+    int myid, nprocs;
+    Cblacs_pinfo(&myid, &nprocs);
+    Cblacs_get(-1, 0, &icontxt);
+
+    // Call the Cblacs_gridinit() function
+    Cblacs_gridinit(&icontxt, layout, nprow, npcol);
+
+    // Check if the grid context handle is created successfully
+    EXPECT_EQ(icontxt, 0);
+}
+
+int main(int argc, char** argv)
+{
+    int myrank;
+    int mysize;
+
+    MPI_Init(&argc, &argv);
+    MPI_Comm_size(MPI_COMM_WORLD, &mysize);
+    MPI_Comm_rank(MPI_COMM_WORLD, &myrank);
+
+    testing::InitGoogleTest(&argc, argv);
+
+    int result = 0;
+    result = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return 0;
+}
diff --git a/source/module_elecstate/potentials/H_TDDFT_pw.cpp b/source/module_elecstate/potentials/H_TDDFT_pw.cpp
@@ -312,19 +312,19 @@ double H_TDDFT_pw::cal_v_time_heaviside()
 
 void H_TDDFT_pw::prepare(const UnitCell& cell, int& dir)
 {
-    if (dir == 0)
+    if (dir == 1)
     {
         bvec[0] = cell.G.e11;
         bvec[1] = cell.G.e12;
         bvec[2] = cell.G.e13;
     }
-    else if (dir == 1)
+    else if (dir == 2)
     {
         bvec[0] = cell.G.e21;
         bvec[1] = cell.G.e22;
         bvec[2] = cell.G.e23;
     }
-    else if (dir == 2)
+    else if (dir == 3)
     {
         bvec[0] = cell.G.e31;
         bvec[1] = cell.G.e32;

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp
@@ -16,30 +16,32 @@
 double Force_Stress_LCAO::force_invalid_threshold_ev = 0.00;
 double Force_Stress_LCAO::output_acc = 1.0e-8;
 
-Force_Stress_LCAO::Force_Stress_LCAO(Record_adj& ra, const int nat_in) :
-    RA(&ra), f_pw(nat_in), nat(nat_in){}
-Force_Stress_LCAO::~Force_Stress_LCAO() {}
-
-void Force_Stress_LCAO::getForceStress(
-	const bool isforce,
-	const bool isstress,
-	const bool istestf,
-    const bool istests,
-    Local_Orbital_Charge& loc,
-	const elecstate::ElecState* pelec,
-    const psi::Psi<double>* psid,
-	const psi::Psi<std::complex<double>>* psi,
-    LCAO_Hamilt &uhm,
-    ModuleBase::matrix& fcs,
-    ModuleBase::matrix & scs,
-    const Structure_Factor& sf,
-	const K_Vectors& kv,
-    ModulePW::PW_Basis* rhopw,
+Force_Stress_LCAO::Force_Stress_LCAO(Record_adj& ra, const int nat_in) : RA(&ra), f_pw(nat_in), nat(nat_in)
+{
+}
+Force_Stress_LCAO::~Force_Stress_LCAO()
+{
+}
+
+void Force_Stress_LCAO::getForceStress(const bool isforce,
+                                       const bool isstress,
+                                       const bool istestf,
+                                       const bool istests,
+                                       Local_Orbital_Charge& loc,
+                                       const elecstate::ElecState* pelec,
+                                       const psi::Psi<double>* psid,
+                                       const psi::Psi<std::complex<double>>* psi,
+                                       LCAO_Hamilt& uhm,
+                                       ModuleBase::matrix& fcs,
+                                       ModuleBase::matrix& scs,
+                                       const Structure_Factor& sf,
+                                       const K_Vectors& kv,
+                                       ModulePW::PW_Basis* rhopw,
 #ifdef __EXX
-    Exx_LRI<double>& exx_lri_double,
-    Exx_LRI<std::complex<double>>& exx_lri_complex,
+                                       Exx_LRI<double>& exx_lri_double,
+                                       Exx_LRI<std::complex<double>>& exx_lri_complex,
 #endif
-    ModuleSymmetry::Symmetry* symm)
+                                       ModuleSymmetry::Symmetry* symm)
 {
     ModuleBase::TITLE("Force_Stress_LCAO", "getForceStress");
     ModuleBase::timer::tick("Force_Stress_LCAO", "getForceStress");
@@ -154,13 +156,13 @@ void Force_Stress_LCAO::getForceStress(
                                      svl_dphi,
 #endif
                                      uhm,
-				                             kv);
-    //implement vdw force or stress here
-	// Peize Lin add 2014-04-04, update 2021-03-09
-    // jiyy add 2019-05-18, update 2021-05-02
-	ModuleBase::matrix force_vdw;
-	ModuleBase::matrix stress_vdw;
-  
+                                     kv);
+    // implement vdw force or stress here
+    //  Peize Lin add 2014-04-04, update 2021-03-09
+    //  jiyy add 2019-05-18, update 2021-05-02
+    ModuleBase::matrix force_vdw;
+    ModuleBase::matrix stress_vdw;
+
     auto vdw_solver = vdw::make_vdw(GlobalC::ucell, INPUT);
     if (vdw_solver != nullptr)
     {
@@ -219,13 +221,13 @@ void Force_Stress_LCAO::getForceStress(
         if (isforce)
         {
             force_dftu.create(nat, 3);
-		}
-		if(isstress)
-		{
-			stress_dftu.create(3, 3);
-		}
-		GlobalC::dftu.force_stress(loc.dm_gamma, loc.dm_k, *uhm.LM, force_dftu, stress_dftu, kv);
-	}
+        }
+        if (isstress)
+        {
+            stress_dftu.create(3, 3);
+        }
+        GlobalC::dftu.force_stress(loc.dm_gamma, loc.dm_k, *uhm.LM, force_dftu, stress_dftu, kv);
+    }
 
     if (!GlobalV::GAMMA_ONLY_LOCAL)
         this->flk.finish_k();
@@ -366,35 +368,37 @@ void Force_Stress_LCAO::getForceStress(
             GlobalC::ld.save_npy_f(fcs, "f_tot.npy", GlobalC::ucell.nat); // Ty/Bohr, F_tot
             if (GlobalV::deepks_scf)
             {
-                GlobalC::ld.save_npy_f(fcs - GlobalC::ld.F_delta, "f_base.npy", GlobalC::ucell.nat); //Ry/Bohr, F_base
+                GlobalC::ld.save_npy_f(fcs - GlobalC::ld.F_delta, "f_base.npy", GlobalC::ucell.nat); // Ry/Bohr, F_base
 
-                if(GlobalV::GAMMA_ONLY_LOCAL)
+                if (GlobalV::GAMMA_ONLY_LOCAL)
                 {
                     GlobalC::ld.cal_gdmx(loc.dm_gamma[0],
-                    GlobalC::ucell,
-                    GlobalC::ORB,
-                    GlobalC::GridD,
-                    pv->trace_loc_row,
-                    pv->trace_loc_col,
-                    isstress);
+                                         GlobalC::ucell,
+                                         GlobalC::ORB,
+                                         GlobalC::GridD,
+                                         pv->trace_loc_row,
+                                         pv->trace_loc_col,
+                                         isstress);
                 }
                 else
-                {			
-                  GlobalC::ld.cal_gdmx_k(loc.dm_k,
-                    GlobalC::ucell,
-                    GlobalC::ORB,
-                    GlobalC::GridD,
-                    pv->trace_loc_row,
-                    pv->trace_loc_col,
-                    kv.nks,
-                    kv.kvec_d,
-                    isstress);	
+                {
+                    GlobalC::ld.cal_gdmx_k(loc.dm_k,
+                                           GlobalC::ucell,
+                                           GlobalC::ORB,
+                                           GlobalC::GridD,
+                                           pv->trace_loc_row,
+                                           pv->trace_loc_col,
+                                           kv.nks,
+                                           kv.kvec_d,
+                                           isstress);
                 }
-                if(GlobalV::deepks_out_unittest) GlobalC::ld.check_gdmx(GlobalC::ucell.nat);
+                if (GlobalV::deepks_out_unittest)
+                    GlobalC::ld.check_gdmx(GlobalC::ucell.nat);
                 GlobalC::ld.cal_gvx(GlobalC::ucell.nat);
 
-                if(GlobalV::deepks_out_unittest) GlobalC::ld.check_gvx(GlobalC::ucell.nat);
-                GlobalC::ld.save_npy_gvx(GlobalC::ucell.nat);//  /Bohr, grad_vx
+                if (GlobalV::deepks_out_unittest)
+                    GlobalC::ld.check_gvx(GlobalC::ucell.nat);
+                GlobalC::ld.save_npy_gvx(GlobalC::ucell.nat); //  /Bohr, grad_vx
             }
             else
             {
@@ -712,7 +716,7 @@ void Force_Stress_LCAO::calForceStressIntegralPart(const bool isGammaOnly,
 #else
                                                    ModuleBase::matrix& svl_dphi,
 #endif
-                                                   LCAO_Hamilt &uhm,
+                                                   LCAO_Hamilt& uhm,
                                                    const K_Vectors& kv)
 {
     if (isGammaOnly)
@@ -759,7 +763,7 @@ void Force_Stress_LCAO::calForceStressIntegralPart(const bool isGammaOnly,
                      svl_dphi,
 #endif
                      uhm,
-				             kv);
+                     kv);
     }
     return;
 }

diff --git a/source/module_hamilt_lcao/module_tddft/CMakeLists.txt b/source/module_hamilt_lcao/module_tddft/CMakeLists.txt
@@ -19,4 +19,8 @@ if(ENABLE_LCAO)
     add_coverage(tddft)
     endif()
 
+    IF (BUILD_TESTING)
+    add_subdirectory(test)
+    endif()
+
 endif()
diff --git a/source/module_hamilt_lcao/module_tddft/evolve_psi.cpp b/source/module_hamilt_lcao/module_tddft/evolve_psi.cpp
@@ -67,7 +67,7 @@ void evolve_psi(const int nband,
     /// @input Stmp, Htmp, print_matrix
     /// @output U_operator
     Propagator prop(propagator, pv);
-    prop.compute_propagator(nband, nlocal, Stmp, Htmp, H_laststep, U_operator, print_matrix);
+    prop.compute_propagator(nlocal, Stmp, Htmp, H_laststep, U_operator, print_matrix);
 
     // (3)->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
 

diff --git a/source/module_hamilt_lcao/module_tddft/propagator.cpp b/source/module_hamilt_lcao/module_tddft/propagator.cpp
@@ -23,8 +23,7 @@ inline int globalIndex(int localindex, int nblk, int nprocs, int myproc)
     return gIndex;
 }
 
-void Propagator::compute_propagator(const int nband,
-                                    const int nlocal,
+void Propagator::compute_propagator(const int nlocal,
                                     const std::complex<double>* Stmp,
                                     const std::complex<double>* Htmp,
                                     const std::complex<double>* H_laststep,
@@ -35,16 +34,16 @@ void Propagator::compute_propagator(const int nband,
     switch (ptype)
     {
     case 0:
-        compute_propagator_cn2(nband, nlocal, Stmp, Htmp, U_operator, print_matrix);
+        compute_propagator_cn2(nlocal, Stmp, Htmp, U_operator, print_matrix);
         break;
 
     case 1:
         tag = 1;
-        compute_propagator_taylor(nband, nlocal, Stmp, Htmp, U_operator, print_matrix, tag);
+        compute_propagator_taylor(nlocal, Stmp, Htmp, U_operator, print_matrix, tag);
         break;
 
     case 2:
-        compute_propagator_etrs(nband, nlocal, Stmp, Htmp, H_laststep, U_operator, print_matrix);
+        compute_propagator_etrs(nlocal, Stmp, Htmp, H_laststep, U_operator, print_matrix);
 
         break;
 
@@ -54,8 +53,7 @@ void Propagator::compute_propagator(const int nband,
     }
 }
 
-void Propagator::compute_propagator_cn2(const int nband,
-                                        const int nlocal,
+void Propagator::compute_propagator_cn2(const int nlocal,
                                         const std::complex<double>* Stmp,
                                         const std::complex<double>* Htmp,
                                         std::complex<double>* U_operator,
@@ -259,8 +257,7 @@ void Propagator::compute_propagator_cn2(const int nband,
     delete[] ipiv;
 }
 
-void Propagator::compute_propagator_taylor(const int nband,
-                                           const int nlocal,
+void Propagator::compute_propagator_taylor(const int nlocal,
                                            const std::complex<double>* Stmp,
                                            const std::complex<double>* Htmp,
                                            std::complex<double>* U_operator,
@@ -580,8 +577,7 @@ void Propagator::compute_propagator_taylor(const int nband,
     delete[] ipiv;
 }
 
-void Propagator::compute_propagator_etrs(const int nband,
-                                         const int nlocal,
+void Propagator::compute_propagator_etrs(const int nlocal,
                                          const std::complex<double>* Stmp,
                                          const std::complex<double>* Htmp,
                                          const std::complex<double>* H_laststep,
@@ -593,8 +589,8 @@ void Propagator::compute_propagator_etrs(const int nband,
     ModuleBase::GlobalFunc::ZEROS(U1, this->ParaV->nloc);
     ModuleBase::GlobalFunc::ZEROS(U2, this->ParaV->nloc);
     int tag = 2;
-    compute_propagator_taylor(nband, nlocal, Stmp, Htmp, U1, print_matrix, tag);
-    compute_propagator_taylor(nband, nlocal, Stmp, H_laststep, U2, print_matrix, tag);
+    compute_propagator_taylor(nlocal, Stmp, Htmp, U1, print_matrix, tag);
+    compute_propagator_taylor(nlocal, Stmp, H_laststep, U2, print_matrix, tag);
     ScalapackConnector::gemm('N',
                              'N',
                              nlocal,