fix compile

deepmodeling · Jan 4, 2025 · f48d076 · f48d076
1 parent cbc5a99
commit f48d076
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Showing 12 changed files with 109 additions and 404 deletions.
diff --git a/source/module_esolver/esolver_ks_lcaopw.cpp b/source/module_esolver/esolver_ks_lcaopw.cpp
@@ -106,7 +106,7 @@ namespace ModuleESolver
                 this->exx_lip = std::unique_ptr<Exx_Lip<T>>(new Exx_Lip<T>(GlobalC::exx_info.info_lip,
                                                                            ucell.symm,
                                                                            &this->kv,
-                                                                           this->p_psi_init,
+                                                                           this->psi_local,
                                                                            this->kspw_psi,
                                                                            this->pw_wfc,
                                                                            this->pw_rho,

diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp
@@ -386,27 +386,11 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
         auto* dftu = ModuleDFTU::DFTU::get_instance();
         dftu->init(ucell, nullptr, this->kv.get_nks());
     }
-    // after init_rho (in pelec->init_scf), we have rho now.
-    // before hamilt2density, we update Hk and initialize psi
-
-    // before_scf function will be called everytime before scf. However, once
-    // atomic coordinates changed, structure factor will change, therefore all
-    // atomwise properties will change. So we need to reinitialize psi every
-    // time before scf. But for random wavefunction, we dont, because random
-    // wavefunction is not related to atomic coordinates. What the old strategy
-    // does is only to initialize for once...
-    if (((PARAM.inp.init_wfc == "random") && (istep == 0)) || (PARAM.inp.init_wfc != "random"))
-    {
-        this->p_psi_init->initialize_psi(this->psi,
-                                         this->kspw_psi,
-                                         this->p_hamilt,
-                                         GlobalV::ofs_running,
-                                         this->already_initpsi);
-
-        if (this->already_initpsi == false)
-        {
-            this->already_initpsi = true;
-        }
+
+    if (!this->already_initpsi)
+    {
+        this->p_psi_init->initialize_psi(this->psi, this->kspw_psi, this->p_hamilt, GlobalV::ofs_running);
+        this->already_initpsi = true;
     }
 
     ModuleBase::timer::tick("ESolver_KS_PW", "before_scf");

diff --git a/source/module_hsolver/test/hsolver_pw_sup.h b/source/module_hsolver/test/hsolver_pw_sup.h
@@ -180,39 +180,3 @@ template class DiagoIterAssist<std::complex<float>, base_device::DEVICE_CPU>;
 template class DiagoIterAssist<std::complex<double>, base_device::DEVICE_CPU>;
 
 } // namespace hsolver
-
-namespace hamilt {
-
-template <>
-void diago_PAO_in_pw_k2(
-    const base_device::DEVICE_CPU* ctx,
-    const int& ik,
-    psi::Psi<std::complex<float>, base_device::DEVICE_CPU>& wvf,
-    ModulePW::PW_Basis_K* wfc_basis,
-    wavefunc* p_wf,
-    const ModuleBase::realArray& tab_at,
-    const int& lmaxkb,
-    const UnitCell& ucell,
-    hamilt::Hamilt<std::complex<float>, base_device::DEVICE_CPU>* phm_in) {
-    for (int i = 0; i < wvf.size(); i++) {
-        wvf.get_pointer()[i] = std::complex<float>((float)i + 1, 0);
-    }
-}
-
-template <>
-void diago_PAO_in_pw_k2(
-    const base_device::DEVICE_CPU* ctx,
-    const int& ik,
-    psi::Psi<std::complex<double>, base_device::DEVICE_CPU>& wvf,
-    ModulePW::PW_Basis_K* wfc_basis,
-    wavefunc* p_wf,
-    const ModuleBase::realArray& tab_at,
-    const int& lmaxkb,
-    const UnitCell& ucell,
-    hamilt::Hamilt<std::complex<double>, base_device::DEVICE_CPU>* phm_in) {
-    for (int i = 0; i < wvf.size(); i++) {
-        wvf.get_pointer()[i] = std::complex<double>((double)i + 1, 0);
-    }
-}
-
-}//namespace hsolver
diff --git a/source/module_hsolver/test/hsolver_supplementary_mock.h b/source/module_hsolver/test/hsolver_supplementary_mock.h
@@ -152,9 +152,3 @@ K_Vectors::K_Vectors()
 K_Vectors::~K_Vectors()
 {
 }
-WF_atomic::WF_atomic()
-{
-}
-WF_atomic::~WF_atomic()
-{
-}
diff --git a/source/module_hsolver/test/test_hsolver_sdft.cpp b/source/module_hsolver/test/test_hsolver_sdft.cpp
@@ -130,8 +130,6 @@ void Stochastic_Iter<T, Device>::cal_storho(const UnitCell& ucell,
 }
 template class Stochastic_Iter<std::complex<double>, base_device::DEVICE_CPU>;
 
-template class Stochastic_Iter<std::complex<double>, base_device::DEVICE_CPU>;
-
 Charge::Charge(){};
 Charge::~Charge(){};
 
@@ -157,7 +155,6 @@ class TestHSolverPW_SDFT : public ::testing::Test
     ModulePW::PW_Basis_K pwbk;
     Stochastic_WF<std::complex<double>> stowf;
     K_Vectors kv;
-    wavefunc wf;
     StoChe<double> stoche;
     hamilt::HamiltSdftPW<std::complex<double>>* p_hamilt_sto = nullptr;
     hsolver::HSolverPW_SDFT<std::complex<double>, base_device::DEVICE_CPU> hs_d

diff --git a/source/module_io/test/for_testing_input_conv.h b/source/module_io/test/for_testing_input_conv.h
@@ -165,18 +165,6 @@ Structure_Factor::Structure_Factor()
 Structure_Factor::~Structure_Factor()
 {
 }
-WF_atomic::WF_atomic()
-{
-}
-WF_atomic::~WF_atomic()
-{
-}
-wavefunc::wavefunc()
-{
-}
-wavefunc::~wavefunc()
-{
-}
 UnitCell::UnitCell()
 {
     itia2iat.create(1, 1);

diff --git a/source/module_psi/psi_init.cpp b/source/module_psi/psi_init.cpp
@@ -84,17 +84,12 @@ template <typename T, typename Device>
 void PSIInit<T, Device>::initialize_psi(Psi<std::complex<double>>* psi,
                                         psi::Psi<T, Device>* kspw_psi,
                                         hamilt::Hamilt<T, Device>* p_hamilt,
-                                        std::ofstream& ofs_running,
-                                        const bool is_already_initpsi)
+                                        std::ofstream& ofs_running)
 {
     if (kspw_psi->get_nbands() == 0 || GlobalV::MY_STOGROUP != 0)
     {
         return;
     }
-    if (is_already_initpsi)
-    {
-        return;
-    }
     if (this->basis_type == "lcao_in_pw")
     {
         return;

diff --git a/source/module_psi/psi_init.h b/source/module_psi/psi_init.h
@@ -37,8 +37,7 @@ class PSIInit
     void initialize_psi(Psi<std::complex<double>>* psi,
                         psi::Psi<T, Device>* kspw_psi,
                         hamilt::Hamilt<T, Device>* p_hamilt,
-                        std::ofstream& ofs_running,
-                        const bool is_already_initpsi);
+                        std::ofstream& ofs_running);
 
     /**
      * @brief initialize NAOs in plane wave basis, only for LCAO_IN_PW

diff --git a/source/module_psi/test/CMakeLists.txt b/source/module_psi/test/CMakeLists.txt
@@ -17,6 +17,9 @@ AddTest(
         ../../module_cell/parallel_kpoints.cpp
         ../../module_cell/test/support/mock_unitcell.cpp
         ../../module_io/orb_io.cpp
+        ../../module_io/write_pao.cpp
+        ../../module_io/read_wfc_pw.cpp
+        ../../module_io/binstream.cpp
 )
 endif()