Fix: Prevent missing EXX in RT-TDDFT evolution when using estep_per_md > 1 evolution strategy

source/source_estate/module_pot/H_TDDFT_pw.cpp

@@ -16,7 +16,7 @@ bool H_TDDFT_pw::is_initialized = false;
 double H_TDDFT_pw::amp;
 
 // Used for calculating electric field force on ions, summing over directions
-vector<double> H_TDDFT_pw::global_vext_time = {0.0, 0.0, 0.0};
+std::vector<double> H_TDDFT_pw::global_vext_time = {0.0, 0.0, 0.0};
 
 int H_TDDFT_pw::stype; // 0 : length gauge  1: velocity gauge
 

source/source_estate/module_pot/H_TDDFT_pw.h

@@ -4,6 +4,8 @@
 #include "pot_base.h"
 #include "source_io/module_parameter/parameter.h"
 
+#include <vector>
+
 namespace elecstate
 {
 
@@ -120,7 +122,7 @@ class H_TDDFT_pw : public PotBase
     static bool is_initialized; // static flag variable, used to ensure initialization only once
 
     static double amp;
-    static vector<double> global_vext_time;
+    static std::vector<double> global_vext_time;
 
     const UnitCell* ucell_ = nullptr;
 

source/source_lcao/module_operator_lcao/op_exx_lcao.h

@@ -3,12 +3,13 @@
 
 #ifdef __EXX
 
-#include <RI/global/Tensor.h>
-#include <RI/ri/Cell_Nearest.h>
 #include "operator_lcao.h"
 #include "source_cell/klist.h"
 #include "source_hamilt/module_xc/exx_info.h"
 
+#include <RI/global/Tensor.h>
+#include <RI/ri/Cell_Nearest.h>
+
 namespace hamilt
 {
 
@@ -21,13 +22,19 @@ class OperatorEXX : public T
 };
 
 #endif
-enum Add_Hexx_Type { R, k };
+enum Add_Hexx_Type
+{
+    R,
+    k
+};
 template <typename TK, typename TR>
 class OperatorEXX<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
 {
     using TAC = std::pair<int, std::array<int, 3>>;
-public:
-    OperatorEXX<OperatorLCAO<TK, TR>>(HS_Matrix_K<TK>* hsk_in,
+
+  public:
+    OperatorEXX<OperatorLCAO<TK, TR>>(
+        HS_Matrix_K<TK>* hsk_in,
         hamilt::HContainer<TR>* hR_in,
         const UnitCell& ucell,
         const K_Vectors& kv_in,
@@ -42,36 +49,37 @@ class OperatorEXX<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
     virtual void contributeHR() override;
 
   private:
-      Add_Hexx_Type add_hexx_type = Add_Hexx_Type::R;
-      int current_spin = 0;
-      bool HR_fixed_done = false;
-
-      std::vector<std::map<int, std::map<TAC, RI::Tensor<double>>>>* Hexxd = nullptr;
-      std::vector<std::map<int, std::map<TAC, RI::Tensor<std::complex<double>>>>>* Hexxc = nullptr;
-
-      /// @brief  the step of the outer loop.
-      /// nullptr: no dependence on the number of two_level_step, contributeHk will do enerything normally.
-      /// 0: the first outer loop. If restart, contributeHk will directly add Hexx to Hloc. else, do nothing.
-      /// >0: not the first outer loop. contributeHk will do enerything normally.
-      int* two_level_step = nullptr;
-      /// @brief if restart, read and save Hexx, and directly use it during the first outer loop.
-      bool restart = false;
-
-      const int istep = 0; // the ion step
-
-      void add_loaded_Hexx(const int ik);
-
-      const UnitCell& ucell;
-
-      const K_Vectors& kv;
-
-      // if k points has no shift, use cell_nearest to reduce the memory cost
-      RI::Cell_Nearest<int, int, 3, double, 3> cell_nearest;
-      bool use_cell_nearest = true;
-
-      /// @brief Hexxk for all k-points, only for the 1st scf loop ofrestart load
-      std::vector<std::vector<double>> Hexxd_k_load;
-      std::vector<std::vector<std::complex<double>>> Hexxc_k_load;
+    Add_Hexx_Type add_hexx_type = Add_Hexx_Type::R;
+    int current_spin = 0;
+    bool HR_fixed_done = false;
+    bool initial_gga_done = false; // Taoni Bao add 2026-05-18, to fix RT-TDDFT EXX missing problem in the evolution
+
+    std::vector<std::map<int, std::map<TAC, RI::Tensor<double>>>>* Hexxd = nullptr;
+    std::vector<std::map<int, std::map<TAC, RI::Tensor<std::complex<double>>>>>* Hexxc = nullptr;
+
+    /// @brief  the step of the outer loop.
+    /// nullptr: no dependence on the number of two_level_step, contributeHk will do enerything normally.
+    /// 0: the first outer loop. If restart, contributeHk will directly add Hexx to Hloc. else, do nothing.
+    /// >0: not the first outer loop. contributeHk will do enerything normally.
+    int* two_level_step = nullptr;
+    /// @brief if restart, read and save Hexx, and directly use it during the first outer loop.
+    bool restart = false;
+
+    const int istep = 0; // the ion step
+
+    void add_loaded_Hexx(const int ik);
+
+    const UnitCell& ucell;
+
+    const K_Vectors& kv;
+
+    // if k points has no shift, use cell_nearest to reduce the memory cost
+    RI::Cell_Nearest<int, int, 3, double, 3> cell_nearest;
+    bool use_cell_nearest = true;
+
+    /// @brief Hexxk for all k-points, only for the 1st scf loop ofrestart load
+    std::vector<std::vector<double>> Hexxd_k_load;
+    std::vector<std::vector<std::complex<double>>> Hexxc_k_load;
 };
 
 using TAC = std::pair<int, std::array<int, 3>>;
@@ -81,14 +89,15 @@ RI::Cell_Nearest<int, int, 3, double, 3> init_cell_nearest(const UnitCell& ucell
 // allocate according to the read-in HexxR, used in nscf
 template <typename Tdata, typename TR>
 void reallocate_hcontainer(const std::vector<std::map<int, std::map<TAC, RI::Tensor<Tdata>>>>& Hexxs,
-    HContainer<TR>* hR,
-    const RI::Cell_Nearest<int, int, 3, double, 3>* const cell_nearest = nullptr);
+                           HContainer<TR>* hR,
+                           const RI::Cell_Nearest<int, int, 3, double, 3>* const cell_nearest = nullptr);
 
 /// allocate according to BvK cells, used in scf
 template <typename TR>
-void reallocate_hcontainer(const int nat, HContainer<TR>* hR,
-    const std::array<int, 3>& Rs_period,
-    const RI::Cell_Nearest<int, int, 3, double, 3>* const cell_nearest = nullptr);
+void reallocate_hcontainer(const int nat,
+                           HContainer<TR>* hR,
+                           const std::array<int, 3>& Rs_period,
+                           const RI::Cell_Nearest<int, int, 3, double, 3>* const cell_nearest = nullptr);
 
 } // namespace hamilt
 #endif // __EXX

source/source_lcao/module_operator_lcao/op_exx_lcao.hpp

@@ -417,14 +417,22 @@ void OperatorEXX<OperatorLCAO<TK, TR>>::contributeHk(int ik)
     // 2. For the first ionic step:
     else if (this->istep == 0)
     {
+        // If EXX is once turned on (two_level_step > 0), let OperatorEXX remember this
+        if (this->two_level_step != nullptr && *this->two_level_step > 0)
+        {
+            this->initial_gga_done = true;
+        }
+
         // Check if we are in the pre-convergence stage of the two-level SCF (i.e., the pure GGA loop)
         bool in_gga_pre_loop = (this->two_level_step != nullptr && *this->two_level_step == 0);
 
         // Check if a high-quality initial guess is missing
         bool lacks_good_guess = (!this->restart);
 
         // If in the pre-convergence loop and lacking a good initial guess, skip adding the EXX contribution
-        if (in_gga_pre_loop && lacks_good_guess)
+        // Taoni Bao add 2026-05-18, only skip EXX if initial GGA loop is not done
+        // Fix RT-TDDFT EXX missing problem in the evolution
+        if (in_gga_pre_loop && lacks_good_guess && !this->initial_gga_done)
         {
             return; // In the non-EXX loop, skip adding EXX contribution
         }

tests/08_EXX/14_NO_TDDFT_PBE0/current_tot.txt.ref

@@ -1,6 +1,6 @@
-1 -2.4064298950993433e-19 2.4067857486819294e-19 2.4048227372973307e-19
-2 1.3583754132510189e-08 -1.3583754049585592e-08 2.4306592013239020e-06
-3 3.8454029971142809e-08 -3.8454029713369349e-08 7.2734897464115248e-06
-4 4.3394109439952714e-08 -4.3394109112344272e-08 9.6350822407378473e-06
-5 2.6144935011100098e-08 -2.6144935077756982e-08 9.4987415747287647e-06
-6 6.1114518547755749e-10 -6.1114527641090651e-10 9.2969143096824206e-06
+1 -2.4064812749552146e-19 2.4058918971736318e-19 2.4056235004085640e-19
+2 1.3401891378677289e-08 -1.3401891246959429e-08 2.4369369671292067e-06
+3 3.9314244407525817e-08 -3.9314246669204259e-08 7.3211566892522424e-06
+4 4.7934170184878929e-08 -4.7934175958037426e-08 9.7956029317437335e-06
+5 3.4376283041277918e-08 -3.4376284895741181e-08 9.8560550504479175e-06
+6 5.9843794461236954e-09 -5.9843813295237610e-09 9.9145073758045465e-06

tests/08_EXX/14_NO_TDDFT_PBE0/result.ref

@@ -1,4 +1,4 @@
-etotref -170.67031862
-etotperatomref -85.33515931
+etotref -203.7710904354790
+etotperatomref -101.8855452177
 CompareCurrent_pass 0
 totaltimeref 16.38