Fix: Now EXX PW doesn't depend on LibRI

Flying-dragon-boxing · Flying-dragon-boxing · commit 4ce66ba2212d · 2025-03-07T17:44:45.000+08:00
diff --git a/source/module_elecstate/elecstate.h b/source/module_elecstate/elecstate.h
@@ -132,12 +132,8 @@ class ElecState
     bool vnew_exist = false;
     void cal_converged();
     void cal_energies(const int type);
-#ifdef __EXX
-#ifdef __LCAO
     void set_exx(const double& Eexx);
     void set_exx(const std::complex<double>& Eexx);
-#endif //__LCAO
-#endif //__EXX
 
     double get_hartree_energy();
     double get_etot_efield();
diff --git a/source/module_elecstate/elecstate_exx.cpp b/source/module_elecstate/elecstate_exx.cpp
@@ -3,8 +3,6 @@
 namespace elecstate
 {
 
-#ifdef __EXX
-#ifdef __LCAO
 /// @brief calculation if converged
 /// @date Peize Lin add 2016-12-03
 void ElecState::set_exx(const double& Eexx)
@@ -17,7 +15,5 @@ void ElecState::set_exx(const double& Eexx)
     }
     return;
 }
-#endif //__LCAO
-#endif //__EXX
 
 }
diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp
@@ -221,8 +221,6 @@ void ESolver_KS_PW<T, Device>::before_all_runners(UnitCell& ucell, const Input_p
     }
 
 
-    // EXX Todo: Fix the control flow
-#ifdef __EXX
     // 10) initialize exx pw
     if (PARAM.inp.calculation == "scf"
         || PARAM.inp.calculation == "relax"
@@ -241,7 +239,6 @@ void ESolver_KS_PW<T, Device>::before_all_runners(UnitCell& ucell, const Input_p
             exx_helper.set_psi(this->kspw_psi[0]);
         }
     }
-#endif
 
 }
 
@@ -276,7 +273,6 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
     // allocate HamiltPW
     this->allocate_hamilt(ucell);
 
-#ifdef __EXX
     if (PARAM.inp.calculation == "scf"
         || PARAM.inp.calculation == "relax"
         || PARAM.inp.calculation == "cell-relax"
@@ -289,7 +285,6 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
         }
 
     }
-#endif
 
 
     //----------------------------------------------------------
@@ -538,12 +533,10 @@ void ESolver_KS_PW<T, Device>::update_pot(UnitCell& ucell, const int istep, cons
 template <typename T, typename Device>
 void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver)
 {
-#ifdef __EXX
     if (GlobalC::exx_info.info_global.cal_exx && !exx_helper.first_iter)
     {
         this->pelec->set_exx(exx_helper.cal_exx_energy(this->ctx, this->kspw_psi[0], this->pw_wfc, this->pw_rho, &ucell, &this->kv));
     }
-#endif
 
     // deband is calculated from "output" charge density calculated
     // in sum_band
@@ -563,20 +556,19 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
         this->ppcell.cal_effective_D(veff, this->pw_rhod, ucell);
     }
 
-#ifdef __EXX
     if (GlobalC::exx_info.info_global.cal_exx)
     {
         if (GlobalC::exx_info.info_global.separate_loop)
         {
             if (conv_esolver)
             {
-                std::cout << " setting psi for exx inner loop" << std::endl;
                 exx_helper.set_psi(this->kspw_psi[0]);
 
                 conv_esolver = exx_helper.exx_after_converge(iter);
 
                 if (!conv_esolver)
                 {
+                    std::cout << " Setting Psi for EXX PW Inner Loop" << std::endl;
                     exx_helper.first_iter = false;
                     XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);
                     update_pot(ucell, istep, iter, conv_esolver);
@@ -590,7 +582,6 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
         }
 
     }
-#endif // __EXX
 
     // 3) Print out electronic wavefunctions in pw basis
     if (PARAM.inp.out_wfc_pw == 1 || PARAM.inp.out_wfc_pw == 2)
diff --git a/source/module_esolver/esolver_ks_pw.h b/source/module_esolver/esolver_ks_pw.h
@@ -33,12 +33,7 @@ class ESolver_KS_PW : public ESolver_KS<T, Device>
 
     void after_all_runners(UnitCell& ucell) override;
 
-    // EXX Todo: verify current implementation for after_converge
-    // virtual bool do_after_converge(int &iter) override;
-#ifdef __EXX
     Exx_Helper<T, Device> exx_helper;
-#endif
-
 
   protected:
     virtual void before_scf(UnitCell& ucell, const int istep) override;
diff --git a/source/module_hamilt_general/module_xc/xc_functional.cpp b/source/module_hamilt_general/module_xc/xc_functional.cpp
@@ -287,9 +287,9 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
     }
 
 #ifndef __EXX
-    if(func_type == 4 || func_type == 5)
+    if((func_type == 4 || func_type == 5) && PARAM.inp.basis_type == "lcao")
     {
-        ModuleBase::WARNING_QUIT("set_xc_type","compile with libri to use hybrid functional");
+        ModuleBase::WARNING_QUIT("set_xc_type","compile with libri to use hybrid functional in lcao basis");
     }
 #endif
 
diff --git a/source/module_hamilt_pw/hamilt_pwdft/global.h b/source/module_hamilt_pw/hamilt_pwdft/global.h
@@ -255,9 +255,9 @@ static const char* _hipfftGetErrorString(hipfftResult_t error)
 //==========================================================
 namespace GlobalC
 {
-#ifdef __EXX
+//#ifdef __EXX
     extern Exx_Info exx_info;
-#endif
+//#endif
 } // namespace GlobalC
 
 #include "module_cell/parallel_kpoints.h"
diff --git a/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h b/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h
@@ -37,10 +37,8 @@ class HamiltPW : public Hamilt<T, Device>
               const int nbands // number of bands
     ) const override;
 
-#ifdef __EXX
     void set_exx_helper(Exx_Helper<T, Device>* exx_helper_in);
     Exx_Helper<T, Device>* p_exx_helper;
-#endif
 
 protected:
     // used in sPhi, which are calculated in hPsi or sPhi
diff --git a/source/module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp b/source/module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp
@@ -249,4 +249,12 @@ template class Exx_Helper<std::complex<double>, base_device::DEVICE_CPU>;
 #if ((defined __CUDA) || (defined __ROCM))
 template class Exx_Helper<std::complex<float>, base_device::DEVICE_GPU>;
 template class Exx_Helper<std::complex<double>, base_device::DEVICE_GPU>;
+#endif
+
+#ifndef __EXX
+#include "module_hamilt_general/module_xc/exx_info.h"
+namespace GlobalC
+{
+    Exx_Info exx_info;
+}
 #endif
diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp
@@ -22,11 +22,6 @@ extern "C"
 //extern "C" void zpotrf_(char* uplo, const int* n, std::complex<double>* A, const int* lda, int* info);
 //extern "C" void cpotrf_(char* uplo, const int* n, std::complex<float>* A, const int* lda, int* info);
 
-#ifdef __EXX
-#define __EXX_PW
-#endif
-
-#ifdef __EXX_PW
 #include "op_exx_pw.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 
@@ -118,7 +113,7 @@ void OperatorEXXPW<T, Device>::act(const int nbands,
     if (p_exx_helper->construct_ace)
     {
         construct_ace();
-        std::cout << "ACE constructed" << std::endl;
+//        std::cout << "ACE constructed" << std::endl;
         p_exx_helper->construct_ace = false;
     }
 
@@ -787,5 +782,3 @@ template class OperatorEXXPW<std::complex<double>, base_device::DEVICE_CPU>;
 #endif
 
 } // namespace hamilt
-
-#endif
diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h
@@ -16,11 +16,6 @@
 #include <utility>
 #include <vector>
 
-#ifdef __EXX
-#define __EXX_PW
-#endif
-
-#ifdef __EXX_PW
 namespace hamilt
 {
 
@@ -145,6 +140,4 @@ class OperatorEXXPW : public OperatorPW<T, Device>
 
 } // namespace hamilt
 
-#endif // __EXX_PW
-
 #endif // OPEXXPW_H
diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp
@@ -316,9 +316,6 @@ void Input_Conv::Convert()
 //----------------------------------------------------------
 // about exx, Peize Lin add 2018-06-20
 //----------------------------------------------------------
-#ifdef __EXX
-#ifdef __LCAO
-
     std::string dft_functional_lower = PARAM.inp.dft_functional;
     std::transform(PARAM.inp.dft_functional.begin(),
                    PARAM.inp.dft_functional.end(),
@@ -329,14 +326,20 @@ void Input_Conv::Convert()
         GlobalC::exx_info.info_global.cal_exx = true;
         GlobalC::exx_info.info_global.ccp_type
             = Conv_Coulomb_Pot_K::Ccp_Type::Hf;
-    } else if (dft_functional_lower == "hse") {
+    }
+    else if (dft_functional_lower == "hse")
+    {
         GlobalC::exx_info.info_global.cal_exx = true;
         GlobalC::exx_info.info_global.ccp_type
             = Conv_Coulomb_Pot_K::Ccp_Type::Erfc;
-    } else if (dft_functional_lower == "opt_orb") {
+    }
+#ifdef __EXX
+    else if (dft_functional_lower == "opt_orb")
+    {
         GlobalC::exx_info.info_global.cal_exx = false;
         Exx_Abfs::Jle::generate_matrix = true;
     }
+#endif
     // muller, power, wp22, cwp22 added by jghan, 2024-07-07
     else if ( dft_functional_lower == "muller" || dft_functional_lower == "power" )
     {
@@ -363,7 +366,12 @@ void Input_Conv::Convert()
         GlobalC::exx_info.info_global.cal_exx = false;
     }
 
-    if (GlobalC::exx_info.info_global.cal_exx || Exx_Abfs::Jle::generate_matrix || PARAM.inp.rpa)
+    if (GlobalC::exx_info.info_global.cal_exx
+#ifdef __EXX
+        || Exx_Abfs::Jle::generate_matrix
+        || PARAM.inp.rpa
+#endif
+        )
     {
         // EXX case, convert all EXX related variables
         // GlobalC::exx_info.info_global.cal_exx = true;
@@ -390,18 +398,24 @@ void Input_Conv::Convert()
         GlobalC::exx_info.info_ri.cauchy_stress_threshold = PARAM.inp.exx_cauchy_stress_threshold;
         GlobalC::exx_info.info_ri.ccp_rmesh_times = std::stod(PARAM.inp.exx_ccp_rmesh_times);
 
+#ifdef __EXX
         Exx_Abfs::Jle::Lmax = PARAM.inp.exx_opt_orb_lmax;
         Exx_Abfs::Jle::Ecut_exx = PARAM.inp.exx_opt_orb_ecut;
         Exx_Abfs::Jle::tolerence = PARAM.inp.exx_opt_orb_tolerence;
+#endif
 
         // EXX does not support symmetry for nspin==4
-        if (PARAM.inp.calculation != "nscf" && PARAM.inp.symmetry == "1" && PARAM.inp.nspin == 4)
+        if (PARAM.inp.calculation != "nscf" && PARAM.inp.symmetry == "1" && PARAM.inp.nspin == 4 && PARAM.inp.basis_type == "lcao")
         {
             ModuleSymmetry::Symmetry::symm_flag = -1;
         }
     }
-#endif                                                   // __LCAO
-#endif                                                   // __EXX
+
+    if (GlobalC::exx_info.info_global.cal_exx && PARAM.inp.basis_type == "pw")
+    {
+        ModuleBase::WARNING("Input_Conv", "EXX PW works only with symmetry=-1");
+        ModuleSymmetry::Symmetry::symm_flag = -1;
+    }
 
     //----------------------------------------------------------
     // reset symmetry flag to avoid error

Original file line number	Diff line number	Diff line change
`@@ -3,8 +3,6 @@`
`3`	`3`	`namespace elecstate`
`4`	`4`	`{`
`5`	`5`
`6`		`-#ifdef __EXX`
`7`		`-#ifdef __LCAO`
`8`	`6`	`/// @brief calculation if converged`
`9`	`7`	`/// @date Peize Lin add 2016-12-03`
`10`	`8`	`void ElecState::set_exx(const double& Eexx)`
`@@ -17,7 +15,5 @@ void ElecState::set_exx(const double& Eexx)`
`17`	`15`	`}`
`18`	`16`	`return;`
`19`	`17`	`}`
`20`		`-#endif //__LCAO`
`21`		`-#endif //__EXX`
`22`	`18`
`23`	`19`	`}`
Original file line number	Diff line number	Diff line change
`@@ -221,8 +221,6 @@ void ESolver_KS_PW<T, Device>::before_all_runners(UnitCell& ucell, const Input_p`
`221`	`221`	`}`
`222`	`222`
`223`	`223`
`224`		`- // EXX Todo: Fix the control flow`
`225`		`-#ifdef __EXX`
`226`	`224`	`// 10) initialize exx pw`
`227`	`225`	`if (PARAM.inp.calculation == "scf"`
`228`	`226`	`\|\| PARAM.inp.calculation == "relax"`
`@@ -241,7 +239,6 @@ void ESolver_KS_PW<T, Device>::before_all_runners(UnitCell& ucell, const Input_p`
`241`	`239`	`exx_helper.set_psi(this->kspw_psi[0]);`
`242`	`240`	`}`
`243`	`241`	`}`
`244`		`-#endif`
`245`	`242`
`246`	`243`	`}`
`247`	`244`
`@@ -276,7 +273,6 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)`
`276`	`273`	`// allocate HamiltPW`
`277`	`274`	`this->allocate_hamilt(ucell);`
`278`	`275`
`279`		`-#ifdef __EXX`
`280`	`276`	`if (PARAM.inp.calculation == "scf"`
`281`	`277`	`\|\| PARAM.inp.calculation == "relax"`
`282`	`278`	`\|\| PARAM.inp.calculation == "cell-relax"`
`@@ -289,7 +285,6 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)`
`289`	`285`	`}`
`290`	`286`
`291`	`287`	`}`
`292`		`-#endif`
`293`	`288`
`294`	`289`
`295`	`290`	`//----------------------------------------------------------`
`@@ -538,12 +533,10 @@ void ESolver_KS_PW<T, Device>::update_pot(UnitCell& ucell, const int istep, cons`
`538`	`533`	`template <typename T, typename Device>`
`539`	`534`	`void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver)`
`540`	`535`	`{`
`541`		`-#ifdef __EXX`
`542`	`536`	`if (GlobalC::exx_info.info_global.cal_exx && !exx_helper.first_iter)`
`543`	`537`	`{`
`544`	`538`	`this->pelec->set_exx(exx_helper.cal_exx_energy(this->ctx, this->kspw_psi[0], this->pw_wfc, this->pw_rho, &ucell, &this->kv));`
`545`	`539`	`}`
`546`		`-#endif`
`547`	`540`
`548`	`541`	`// deband is calculated from "output" charge density calculated`
`549`	`542`	`// in sum_band`
`@@ -563,20 +556,19 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int`
`563`	`556`	`this->ppcell.cal_effective_D(veff, this->pw_rhod, ucell);`
`564`	`557`	`}`
`565`	`558`
`566`		`-#ifdef __EXX`
`567`	`559`	`if (GlobalC::exx_info.info_global.cal_exx)`
`568`	`560`	`{`
`569`	`561`	`if (GlobalC::exx_info.info_global.separate_loop)`
`570`	`562`	`{`
`571`	`563`	`if (conv_esolver)`
`572`	`564`	`{`
`573`		`- std::cout << " setting psi for exx inner loop" << std::endl;`
`574`	`565`	`exx_helper.set_psi(this->kspw_psi[0]);`
`575`	`566`
`576`	`567`	`conv_esolver = exx_helper.exx_after_converge(iter);`
`577`	`568`
`578`	`569`	`if (!conv_esolver)`
`579`	`570`	`{`
	`571`	`+ std::cout << " Setting Psi for EXX PW Inner Loop" << std::endl;`
`580`	`572`	`exx_helper.first_iter = false;`
`581`	`573`	`XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);`
`582`	`574`	`update_pot(ucell, istep, iter, conv_esolver);`
`@@ -590,7 +582,6 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int`
`590`	`582`	`}`
`591`	`583`
`592`	`584`	`}`
`593`		`-#endif // __EXX`
`594`	`585`
`595`	`586`	`// 3) Print out electronic wavefunctions in pw basis`
`596`	`587`	`if (PARAM.inp.out_wfc_pw == 1 \|\| PARAM.inp.out_wfc_pw == 2)`
Original file line number	Diff line number	Diff line change
`@@ -287,9 +287,9 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)`
`287`	`287`	`}`
`288`	`288`
`289`	`289`	`#ifndef __EXX`
`290`		`- if(func_type == 4 \|\| func_type == 5)`
	`290`	`+ if((func_type == 4 \|\| func_type == 5) && PARAM.inp.basis_type == "lcao")`
`291`	`291`	`{`
`292`		`- ModuleBase::WARNING_QUIT("set_xc_type","compile with libri to use hybrid functional");`
	`292`	`+ ModuleBase::WARNING_QUIT("set_xc_type","compile with libri to use hybrid functional in lcao basis");`
`293`	`293`	`}`
`294`	`294`	`#endif`
`295`	`295`