deepmodeling
diff --git a/‎source/Makefile.Objects‎
Lines changed: 2 additions & 0 deletions b/‎source/Makefile.Objects‎
Lines changed: 2 additions & 0 deletions
diff --git a/‎source/source_cell/pseudo.cpp‎
Lines changed: 1 addition & 0 deletions b/‎source/source_cell/pseudo.cpp‎
Lines changed: 1 addition & 0 deletions
diff --git a/‎source/source_esolver/esolver_ks_pw.cpp‎
Lines changed: 15 additions & 3 deletions b/‎source/source_esolver/esolver_ks_pw.cpp‎
Lines changed: 15 additions & 3 deletions
diff --git a/‎source/source_io/module_parameter/input_parameter.h‎
Lines changed: 2 additions & 0 deletions b/‎source/source_io/module_parameter/input_parameter.h‎
Lines changed: 2 additions & 0 deletions
diff --git a/‎source/source_io/read_input_item_other.cpp‎
Lines changed: 26 additions & 0 deletions b/‎source/source_io/read_input_item_other.cpp‎
Lines changed: 26 additions & 0 deletions
diff --git a/‎source/source_pw/module_pwdft/CMakeLists.txt‎
Lines changed: 2 additions & 0 deletions b/‎source/source_pw/module_pwdft/CMakeLists.txt‎
Lines changed: 2 additions & 0 deletions
diff --git a/‎source/source_pw/module_pwdft/module_exx_helper/exx_helper.cpp‎
Lines changed: 12 additions & 2 deletions b/‎source/source_pw/module_pwdft/module_exx_helper/exx_helper.cpp‎
Lines changed: 12 additions & 2 deletions
diff --git a/‎source/source_pw/module_pwdft/module_exx_helper/exx_helper.h‎
Lines changed: 3 additions & 1 deletion b/‎source/source_pw/module_pwdft/module_exx_helper/exx_helper.h‎
Lines changed: 3 additions & 1 deletion
diff --git a/‎source/source_pw/module_pwdft/operator_pw/CMakeLists.txt‎
Lines changed: 3 additions & 0 deletions b/‎source/source_pw/module_pwdft/operator_pw/CMakeLists.txt‎
Lines changed: 3 additions & 0 deletions
@@ -334,6 +334,8 @@ OBJS_HAMILT=hamilt_pw.o\
     op_exx_pw.o\
     ekinetic_pw.o\
     ekinetic_op.o\
+    exx_pw_ace.o\
+    exx_pw_pot.o\
     hpsi_norm_op.o\
     veff_pw.o\
     veff_op.o\
 
@@ -1,5 +1,6 @@
 #include "pseudo.h"
 #include "source_base/tool_title.h"
+#include <cstdint>
 
 pseudo::pseudo()
 {
 
@@ -589,10 +589,20 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
                 auto start = std::chrono::high_resolution_clock::now();
                 exx_helper.set_firstiter(false);
                 exx_helper.op_exx->first_iter = false;
+                double dexx = 0.0;
+                if (PARAM.inp.exx_thr_type == "energy")
+                {
+                    dexx = exx_helper.cal_exx_energy(this->kspw_psi);
+                }
                 exx_helper.set_psi(this->kspw_psi);
+                if (PARAM.inp.exx_thr_type == "energy")
+                {
+                    dexx -= exx_helper.cal_exx_energy(this->kspw_psi);
+                    // std::cout << "dexx = " << dexx << std::endl;
+                }
+                bool conv_ene = std::abs(dexx) < PARAM.inp.exx_ene_thr;
 
-                conv_esolver = exx_helper.exx_after_converge(iter);
-
+                conv_esolver = exx_helper.exx_after_converge(iter, conv_ene);
                 if (!conv_esolver)
                 {
                     auto duration = std::chrono::high_resolution_clock::now() - start;
@@ -602,6 +612,7 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
                     exx_helper.op_exx->first_iter = false;
                     XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);
                     update_pot(ucell, istep, iter, conv_esolver);
+                    exx_helper.iter_inc();
                 }
             }
         }
@@ -614,8 +625,9 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
     //----------------------------------------------------------
     // 3) Print out electronic wavefunctions in pw basis
     //----------------------------------------------------------
-    if (iter % PARAM.inp.out_freq_elec == 0 || iter == PARAM.inp.scf_nmax || conv_esolver)
+    if (iter % PARAM.inp.out_freq_elec == 0 || iter == PARAM.inp.scf_nmax)
     {
+        // conv_esolver == true has already been dealt with in after_scf
         ModuleIO::write_wfc_pw(GlobalV::KPAR,
                                GlobalV::MY_POOL,
                                GlobalV::MY_RANK,
 
@@ -654,6 +654,8 @@ struct Input_para
     // EXX for planewave basis, rhx0820 2025-03-10
     bool exxace = true; // exxace, exact exchange for planewave basis, https://doi.org/10.1021/acs.jctc.6b00092
     bool exx_gamma_extrapolation = true; // gamma point extrapolation for exx, https://doi.org/10.1103/PhysRevB.79.205114
+    std::string exx_thr_type = "density"; // threshold type for exx outer loop, energy or density
+    double exx_ene_thr = 1e-5; // threshold for exx outer loop when exx_thr_type = energy
 
     // ====   #Parameters (23.XC external parameterization) ========
     /*
 
@@ -545,6 +545,32 @@ void ReadInput::item_others()
         read_sync_bool(input.exx_gamma_extrapolation);
         this->add_item(item);
     }
+    {
+        Input_Item item("exx_thr_type");
+        item.annotation = "threshold type for exx outer loop, energy or density";
+        read_sync_string(input.exx_thr_type);
+        item.check_value = [](const Input_Item& item, const Parameter& para) {
+            std::string thr_type = para.input.exx_thr_type;
+            std::transform(thr_type.begin(), thr_type.end(), thr_type.begin(), ::tolower);
+            if (thr_type != "energy" && thr_type != "density")
+            {
+                ModuleBase::WARNING_QUIT("ReadInput", "exx_thr_type should be energy or density");
+            }
+        };
+        this->add_item(item);
+    }
+    {
+        Input_Item item("exx_ene_thr");
+        item.annotation = "threshold for exx outer loop when exx_thr_type = energy";
+        read_sync_double(input.exx_ene_thr);
+        item.check_value = [](const Input_Item& item, const Parameter& para) {
+            if (para.input.exx_ene_thr <= 0)
+            {
+                ModuleBase::WARNING_QUIT("ReadInput", "exx_ene_thr must > 0");
+            }
+        };
+        this->add_item(item);
+    }
 
 }
 } // namespace ModuleIO
@@ -10,6 +10,8 @@ list(APPEND objects
     operator_pw/operator_pw.cpp
     operator_pw/onsite_proj_pw.cpp
     operator_pw/op_exx_pw.cpp
+    operator_pw/exx_pw_ace.cpp
+    operator_pw/exx_pw_pot.cpp
     forces_nl.cpp
     forces_cc.cpp
     forces_scc.cpp
 
@@ -8,7 +8,7 @@ double Exx_Helper<T, Device>::cal_exx_energy(psi::Psi<T, Device> *psi_)
 }
 
 template <typename T, typename Device>
-bool Exx_Helper<T, Device>::exx_after_converge(int &iter)
+bool Exx_Helper<T, Device>::exx_after_converge(int &iter, bool ene_conv)
 {
     if (op_exx->first_iter)
     {
@@ -18,10 +18,20 @@ bool Exx_Helper<T, Device>::exx_after_converge(int &iter)
     {
         return true;
     }
-    else if (iter == 1)
+    else if (PARAM.inp.exx_thr_type == "energy" && ene_conv)
     {
         return true;
     }
+    else if (PARAM.inp.exx_thr_type == "density" && iter == 1)
+    {
+        return true;
+    }
+    else if (iter >= PARAM.inp.exx_hybrid_step)
+    {
+        GlobalV::ofs_running << " !!EXX IS NOT CONVERGED!!" << std::endl;
+        std::cout << " !!EXX IS NOT CONVERGED!!" << std::endl;
+        return true;
+    }
     GlobalV::ofs_running << "Updating EXX and rerun SCF" << std::endl;
     iter = 0;
     return false;
 
@@ -21,6 +21,7 @@ struct Exx_Helper
     void set_firstiter(bool flag = true) { first_iter = flag; }
     void set_wg(const ModuleBase::matrix *wg_) { wg = wg_; }
     void set_psi(psi::Psi<T, Device> *psi_);
+    void iter_inc() { exx_iter++; }
 
     void set_op()
     {
@@ -29,14 +30,15 @@ struct Exx_Helper
         op_exx->set_wg(wg);
     }
 
-    bool exx_after_converge(int &iter);
+    bool exx_after_converge(int &iter, bool ene_conv);
 
     double cal_exx_energy(psi::Psi<T, Device> *psi_);
 
   private:
     bool first_iter = false;
     psi::Psi<T, Device> *psi = nullptr;
     const ModuleBase::matrix *wg = nullptr;
+    int exx_iter = 0;
 
 };
 #endif // EXX_HELPER_H
@@ -6,6 +6,9 @@ list(APPEND operator_ks_pw_srcs
     meta_pw.cpp
     velocity_pw.cpp
     onsite_proj_pw.cpp
+    op_exx_pw.cpp
+    exx_pw_ace.cpp
+    exx_pw_pot.cpp
 )
 
 # this library is included in module_pwdft now
Original file line number	Diff line number	Diff line change
`@@ -1,5 +1,6 @@`
`1`	`1`	`#include "pseudo.h"`
`2`	`2`	`#include "source_base/tool_title.h"`
	`3`	`+#include <cstdint>`
`3`	`4`
`4`	`5`	`pseudo::pseudo()`
`5`	`6`	`{`
Original file line number	Diff line number	Diff line change
`@@ -8,7 +8,7 @@ double Exx_Helper<T, Device>::cal_exx_energy(psi::Psi<T, Device> *psi_)`
`8`	`8`	`}`
`9`	`9`
`10`	`10`	`template <typename T, typename Device>`
`11`		`-bool Exx_Helper<T, Device>::exx_after_converge(int &iter)`
	`11`	`+bool Exx_Helper<T, Device>::exx_after_converge(int &iter, bool ene_conv)`
`12`	`12`	`{`
`13`	`13`	`if (op_exx->first_iter)`
`14`	`14`	`{`
`@@ -18,10 +18,20 @@ bool Exx_Helper<T, Device>::exx_after_converge(int &iter)`
`18`	`18`	`{`
`19`	`19`	`return true;`
`20`	`20`	`}`
`21`		`- else if (iter == 1)`
	`21`	`+ else if (PARAM.inp.exx_thr_type == "energy" && ene_conv)`
`22`	`22`	`{`
`23`	`23`	`return true;`
`24`	`24`	`}`
	`25`	`+ else if (PARAM.inp.exx_thr_type == "density" && iter == 1)`
	`26`	`+ {`
	`27`	`+ return true;`
	`28`	`+ }`
	`29`	`+ else if (iter >= PARAM.inp.exx_hybrid_step)`
	`30`	`+ {`
	`31`	`+ GlobalV::ofs_running << " !!EXX IS NOT CONVERGED!!" << std::endl;`
	`32`	`+ std::cout << " !!EXX IS NOT CONVERGED!!" << std::endl;`
	`33`	`+ return true;`
	`34`	`+ }`
`25`	`35`	`GlobalV::ofs_running << "Updating EXX and rerun SCF" << std::endl;`
`26`	`36`	`iter = 0;`
`27`	`37`	`return false;`
Original file line number	Diff line number	Diff line change
`@@ -6,6 +6,9 @@ list(APPEND operator_ks_pw_srcs`
`6`	`6`	`meta_pw.cpp`
`7`	`7`	`velocity_pw.cpp`
`8`	`8`	`onsite_proj_pw.cpp`
	`9`	`+ op_exx_pw.cpp`
	`10`	`+ exx_pw_ace.cpp`
	`11`	`+ exx_pw_pot.cpp`
`9`	`12`	`)`
`10`	`13`
`11`	`14`	`# this library is included in module_pwdft now`