fix mpi

add input test small fixes
maki49 · Jul 14, 2024 · da7b659 · da7b659
1 parent fe08bd1
commit da7b659
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Showing 4 changed files with 53 additions and 16 deletions.
diff --git a/source/module_esolver/esolver.cpp b/source/module_esolver/esolver.cpp
@@ -215,7 +215,7 @@ ESolver* init_esolver(Input& input, const Input_para& input_para, UnitCell& ucel
         // they will be supported after the analytical gradient
         // of LR-TDDFT is implemented.
         // after_all_runners() is for output, it is not needed here.
-        std::cout << "Setting up the esolver for excited state..." << std::endl;
+        std::cout << "Setting up the esolver for excited states..." << std::endl;
         // initialize the 2nd ESolver_LR at the temporary pointer
         ModuleESolver::ESolver* p_esolver_lr = nullptr;
         if (GlobalV::GAMMA_ONLY_LOCAL)

diff --git a/source/module_io/test/read_input_ptest.cpp b/source/module_io/test/read_input_ptest.cpp
@@ -397,6 +397,16 @@ TEST_F(InputParaTest, ParaRead)
     EXPECT_DOUBLE_EQ(param.inp.alpha_trial, 0.02);
     EXPECT_DOUBLE_EQ(param.inp.sccut, 4.0);
     EXPECT_EQ(param.inp.sc_file, "sc.json");
+    EXPECT_EQ(param.inp.lr_nstates, 1);
+    EXPECT_EQ(param.inp.nocc, param.inp.nbands);
+    EXPECT_EQ(param.inp.nvirt, 1);
+    EXPECT_EQ(param.inp.xc_kernel, "LDA");
+    EXPECT_EQ(param.inp.lr_solver, "dav");
+    EXPECT_DOUBLE_EQ(param.inp.lr_thr, 1e-2);
+    EXPECT_FALSE(param.inp.out_wfc_lr);
+    EXPECT_EQ(param.inp.abs_wavelen_range.size(), 2);
+    EXPECT_DOUBLE_EQ(param.inp.abs_wavelen_range[0], 0.0);
+    EXPECT_DOUBLE_EQ(param.inp.abs_broadening, 0.01);
 }
 
 TEST_F(InputParaTest, Check)

diff --git a/source/module_io/test_serial/read_input_item_test.cpp b/source/module_io/test_serial/read_input_item_test.cpp
@@ -1637,4 +1637,15 @@ TEST_F(InputTest, Item_test)
         output = testing::internal::GetCapturedStdout();
         EXPECT_THAT(output, testing::HasSubstr("NOTICE"));
     }
+    { // nocc 
+        auto it = find_lable("nocc", readinput.input_lists);
+        param.input.nocc = 5;
+        param.input.nbands = 4;
+        param.input.nelec = 0.0;
+        it->second.reset_value(it->second, param);
+        EXPECT_EQ(param.input.nocc, 4);
+        param.input.nocc = 0;
+        it->second.reset_value(it->second, param);
+        EXPECT_EQ(param.input.nocc, 4);
+    }
 }
diff --git a/source/module_lr/esolver_lrtd_lcao.cpp b/source/module_lr/esolver_lrtd_lcao.cpp
@@ -133,15 +133,20 @@ LR::ESolver_LR<T, TR>::ESolver_LR(ModuleESolver::ESolver_KS_LCAO<T, TR>&& ks_sol
     this->paraMat_.atom_begin_col = std::move(ks_sol.ParaV.atom_begin_col);
     this->paraMat_.iat2iwt_ = ucell.get_iat2iwt();
 
-    LR_Util::setup_2d_division(this->paraC_, 1, this->nbasis, this->nbands, this->paraMat_.blacs_ctxt);
-
-    if (this->nbands == GlobalV::NBANDS)    // move the ground state info 
-    {
-        this->psi_ks = ks_sol.psi;
-        ks_sol.psi = nullptr;
-        //only need the eigenvalues. the 'elecstates' of excited states is different from ground state.
-        this->eig_ks = std::move(ks_sol.pelec->ekb);
-    }
+    LR_Util::setup_2d_division(this->paraC_, 1, this->nbasis, this->nbands
+#ifdef __MPI
+        , this->paraMat_.blacs_ctxt
+#endif
+    );
+    auto move_gs = [&, this]() -> void  // move the ground state info
+        {
+            this->psi_ks = ks_sol.psi;
+            ks_sol.psi = nullptr;
+            //only need the eigenvalues. the 'elecstates' of excited states is different from ground state.
+            this->eig_ks = std::move(ks_sol.pelec->ekb);
+        };
+#ifdef __MPI
+    if (this->nbands == GlobalV::NBANDS) { move_gs(); }
     else    // copy the part of ground state info according to paraC_
     {
         this->psi_ks = new psi::Psi<T>(this->kv.get_nks(), this->paraC_.get_col_size(), this->paraC_.get_row_size());
@@ -155,6 +160,9 @@ LR::ESolver_LR<T, TR>::ESolver_LR(ModuleESolver::ESolver_KS_LCAO<T, TR>&& ks_sol
                 this->eig_ks(ik, ib) = ks_sol.pelec->ekb(ik, start_band + ib);
         }
     }
+#else
+    move_gs();
+#endif
 
     //grid integration
     this->gt_ = std::move(ks_sol.GridT);
@@ -225,8 +233,8 @@ LR::ESolver_LR<T, TR>::ESolver_LR(const Input_para& inp, Input& inp_tmp, UnitCel
     this->set_dimension();
     //  setup 2d-block distribution for AO-matrix and KS wfc
     LR_Util::setup_2d_division(this->paraMat_, 1, this->nbasis, this->nbasis);
-    this->paraMat_.set_desc_wfc_Eij(this->nbasis, this->nbands, paraMat_.get_row_size());
 #ifdef __MPI
+    this->paraMat_.set_desc_wfc_Eij(this->nbasis, this->nbands, paraMat_.get_row_size());
     int err = this->paraMat_.set_nloc_wfc_Eij(this->nbands, GlobalV::ofs_running, GlobalV::ofs_warning);
     this->paraMat_.set_atomic_trace(ucell.get_iat2iwt(), ucell.nat, this->nbasis);
 #else
@@ -242,7 +250,11 @@ LR::ESolver_LR<T, TR>::ESolver_LR(const Input_para& inp, Input& inp_tmp, UnitCel
         this->paraMat_.get_row_size());
     this->read_ks_wfc();
 
-    LR_Util::setup_2d_division(this->paraC_, 1, this->nbasis, this->nbands, paraMat_.blacs_ctxt);
+    LR_Util::setup_2d_division(this->paraC_, 1, this->nbasis, this->nbands
+#ifdef __MPI
+        , paraMat_.blacs_ctxt
+#endif
+    );
 
     //allocate 2-particle state and setup 2d division
     this->pelec = new elecstate::ElecState();
@@ -335,17 +347,17 @@ LR::ESolver_LR<T, TR>::ESolver_LR(const Input_para& inp, Input& inp_tmp, UnitCel
         &GlobalC::ORB);
     this->gint_->initialize_pvpR(ucell, &GlobalC::GridD);
 
-    // if EXX from scratch, init 2-center integral and calclate Cs, Vs 
+    // if EXX from scratch, init 2-center integral and calculate Cs, Vs 
 #ifdef __EXX
     if ((xc_kernel == "hf" || xc_kernel == "hse") && this->input.lr_solver != "spectrum")
     {
         this->exx_lri = std::make_shared<Exx_LRI<T>>(GlobalC::exx_info.info_ri);
         this->exx_lri->init(MPI_COMM_WORLD, this->kv); // using GlobalC::ORB
         this->exx_lri->cal_exx_ions();
     }
-    else
+    // else
 #endif
-        ModuleBase::Ylm::set_coefficients();    // set Ylm only for Gint 
+        // ModuleBase::Ylm::set_coefficients() is deprecated
 }
 template <typename T, typename TR>
 void LR::ESolver_LR<T, TR>::runner(int istep, UnitCell& cell)
@@ -402,7 +414,11 @@ template<typename T, typename TR>
 void LR::ESolver_LR<T, TR>::setup_eigenvectors_X()
 {
     ModuleBase::TITLE("ESolver_LR", "setup_eigenvectors_X");
-    LR_Util::setup_2d_division(this->paraX_, 1, this->nvirt, this->nocc, this->paraC_.blacs_ctxt);//nvirt - row, nocc - col 
+    LR_Util::setup_2d_division(this->paraX_, 1, this->nvirt, this->nocc
+#ifdef __MPI
+        , this->paraC_.blacs_ctxt
+#endif
+    );//nvirt - row, nocc - col 
     // if spectrum-only, read the LR-eigenstates from file and return
     if (this->input.lr_solver == "spectrum")
     {