deepmodeling · dyzheng · Mar 8, 2023 · Mar 2, 2023 · Mar 2, 2023 · Mar 7, 2023
diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
@@ -41,7 +41,7 @@
   [berry_phase](#berry_phase) | [gdir](#gdir) | [towannier90](#towannier90) | [nnkpfile](#nnkpfile) | [wannier_spin](#wannier_spin)
 - [TDDFT: time dependent density functional theory](#tddft-time-dependent-density-functional-theory) (Under tests)
 
-  [td_force_dt](#td_force_dt) | [td_vext](#td_vext) | [td_vext_dire](#td_vext_dire) | [td_stype](#td_stype) | [td_ttype](#td_ttype) | [td_tstart](#td_tstart) | [td_tend](#td_tend) | [td_lcut1](#td_lcut1) | [td_lcut2](#td_lcut2) | [td_gauss_freq](#td_gauss_freq) | [td_guass_phase](#td_gauss_phase) | [td_gauss_sigma](#td_gauss_sigma) | [td_gauss_t0](#td_gauss_t0)| [td_gauss_amp](#td_gauss_amp) | [td_trape_freq](#td_trape_freq) | [td_trape_phase](#td_trape_phase) | [td_trape_t1](#td_trape_t1) | [td_trape_t2](#td_trape_t2) | [td_trape_t3](#td_trape_t3) | [td_trape_amp](#td_trape_amp) | [td_trigo_freq1](#td_trigo_freq1) | [td_trigo_freq2](#td_trigo_freq2) | [td_trigo_phase1](#td_trigo_phase1) | [td_trigo_phase2](#td_trigo_phase2) | [td_trigo_amp](#td_trigo_amp) | [td_heavi_t0](#td_heavi_t0) | [td_heavi_amp](#td_heavi_amp) | [out_dipole](#out_dipole) |[out_efield](#out_efield)| [ocp](#ocp) | [ocp_set](#ocp_set) | [td_val_elec_01](#td_val_elec_01) | [td_val_elec_02](#td_val_elec_02) |[td_val_elec_03](#td_val_elec_03)
+  [td_force_dt](#td_force_dt) | [td_vext](#td_vext) | [td_vext_dire](#td_vext_dire) | [td_stype](#td_stype) | [td_ttype](#td_ttype) | [td_tstart](#td_tstart) | [td_tend](#td_tend) | [td_lcut1](#td_lcut1) | [td_lcut2](#td_lcut2) | [td_gauss_freq](#td_gauss_freq) | [td_guass_phase](#td_gauss_phase) | [td_gauss_sigma](#td_gauss_sigma) | [td_gauss_t0](#td_gauss_t0)| [td_gauss_amp](#td_gauss_amp) | [td_trape_freq](#td_trape_freq) | [td_trape_phase](#td_trape_phase) | [td_trape_t1](#td_trape_t1) | [td_trape_t2](#td_trape_t2) | [td_trape_t3](#td_trape_t3) | [td_trape_amp](#td_trape_amp) | [td_trigo_freq1](#td_trigo_freq1) | [td_trigo_freq2](#td_trigo_freq2) | [td_trigo_phase1](#td_trigo_phase1) | [td_trigo_phase2](#td_trigo_phase2) | [td_trigo_amp](#td_trigo_amp) | [td_heavi_t0](#td_heavi_t0) | [td_heavi_amp](#td_heavi_amp) | [out_dipole](#out_dipole) |[out_efield](#out_efield)| [ocp](#ocp) | [ocp_set](#ocp_set) |
 - [DFT+*U* correction](#dftu-correction) (Under development)
 
   [dft_plus_u](#dft_plus_u) | [orbital_corr](#orbital_corr) | [hubbard_u](#hubbard_u) | [yukawa_potential](#yukawa_potential) | [yukawa_lambda](#yukawa_lambda) | [omc](#omc)
@@ -2183,24 +2183,6 @@ These variables are used to control berry phase and wannier90 interface paramete
 - **Description**: If ocp is true, the ocp_set is a string to set the number of occupancy, like 1 10 * 1 0 1 representing the 13 band occupancy, 12th band occupancy 0 and the rest 1, the code is parsing this string into an array through a regular expression.
 - **Default**: none
 
-### td_val_elec_01
-
-- **Type**: Integer
-- **Description**: Only useful when calculating the dipole. Specifies the number of valence electron associated with the first element.
-- **Default**: 1.0
-
-### td_val_elec_02
-
-- **Type**: Integer
-- **Description**: Only useful when calculating the dipole. Specifies the number of valence electron associated with the second element.
-- **Default**: 1.0
-
-### td_val_elec_03
-
-- **Type**: Integer
-- **Description**: Only useful when calculating the dipole. Specifies the number of valence electron associated with the third element.
-- **Default**: 1.0
-
 [back to top](#full-list-of-input-keywords)
 
 ## Variables useful for debugging

diff --git a/source/module_elecstate/potentials/H_TDDFT_pw.cpp b/source/module_elecstate/potentials/H_TDDFT_pw.cpp
@@ -3,10 +3,9 @@
 #include "module_base/constants.h"
 #include "module_base/timer.h"
 #include "module_hamilt_lcao/module_tddft/ELEC_evolve.h"
+#include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_io/input.h"
 #include "module_io/input_conv.h"
-#include "module_hamilt_pw/hamilt_pwdft/global.h"
-
 
 namespace elecstate
 {
@@ -48,7 +47,8 @@ void H_TDDFT_pw::cal_fixed_v(double *vl_pseudo)
             std::stringstream as;
             as << GlobalV::global_out_dir << "efield_" << count << ".dat";
             std::ofstream ofs(as.str().c_str(), std::ofstream::app);
-            ofs << H_TDDFT_pw::istep * dt * ModuleBase::AU_to_FS << "\t" << vext_time << endl;
+            ofs << H_TDDFT_pw::istep * dt * ModuleBase::AU_to_FS << "\t"
+                << vext_time * ModuleBase::Ry_to_eV / ModuleBase::BOHR_TO_A << endl;
             ofs.close();
         }
 

diff --git a/source/module_esolver/esolver_ks_lcao_tddft.cpp b/source/module_esolver/esolver_ks_lcao_tddft.cpp
@@ -306,8 +306,10 @@ void ESolver_KS_LCAO_TDDFT::updatepot(const int istep, const int iter)
 #endif
         for (int ik = 0; ik < GlobalC::kv.nks; ++ik)
         {
-            psi->fix_k(ik);
-            for (int index = 0; index < psi[0].size(); ++index)
+            this->psi->fix_k(ik);
+            this->psi_laststep->fix_k(ik);
+            int size0 = psi->get_nbands() * psi->get_nbasis();
+            for (int index = 0; index < size0; ++index)
                 psi_laststep[0].get_pointer()[index] = psi[0].get_pointer()[index];
         }
         if (istep > 1 && ELEC_evolve::td_edm == 0)

diff --git a/source/module_hamilt_lcao/module_tddft/ELEC_evolve.cpp b/source/module_hamilt_lcao/module_tddft/ELEC_evolve.cpp
@@ -12,9 +12,6 @@ ELEC_evolve::ELEC_evolve(){};
 ELEC_evolve::~ELEC_evolve(){};
 
 double ELEC_evolve::td_force_dt;
-int ELEC_evolve::td_val_elec_01;
-int ELEC_evolve::td_val_elec_02;
-int ELEC_evolve::td_val_elec_03;
 bool ELEC_evolve::td_vext;
 std::vector<int> ELEC_evolve::td_vext_dire_case;
 bool ELEC_evolve::out_dipole;
@@ -41,6 +38,7 @@ void ELEC_evolve::evolve_psi(const int& istep,
         ModuleBase::timer::tick("Efficience", "evolve_k");
         Evolve_LCAO_Matrix ELM(lowf.ParaV);
         psi->fix_k(ik);
+        psi_laststep->fix_k(ik);
         ELM.evolve_complex_matrix(ik, phm, psi, psi_laststep, &(ekb(ik, 0)));
         ModuleBase::timer::tick("Efficience", "evolve_k");
     } // end k

diff --git a/source/module_hamilt_lcao/module_tddft/ELEC_evolve.h b/source/module_hamilt_lcao/module_tddft/ELEC_evolve.h
@@ -30,9 +30,6 @@ class ELEC_evolve
     // fuxiang add 2021-05-25
 
     static double td_force_dt;
-    static int td_val_elec_01;
-    static int td_val_elec_02;
-    static int td_val_elec_03;
     static bool td_vext;
     static std::vector<int> td_vext_dire_case;
     static bool out_dipole;

diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp
@@ -396,9 +396,6 @@ void Input::Default(void)
     // tddft
     //----------------------------------------------------------
     td_force_dt = 0.02;
-    td_val_elec_01 = 1;
-    td_val_elec_02 = 1;
-    td_val_elec_03 = 1;
     td_vext = false;
     td_vext_dire = "1";
 
@@ -1483,18 +1480,6 @@ bool Input::Read(const std::string &fn)
         {
             read_value(ifs, td_force_dt);
         }
-        else if (strcmp("td_val_elec_01", word) == 0)
-        {
-            read_value(ifs, td_val_elec_01);
-        }
-        else if (strcmp("td_val_elec_02", word) == 0)
-        {
-            read_value(ifs, td_val_elec_02);
-        }
-        else if (strcmp("td_val_elec_03", word) == 0)
-        {
-            read_value(ifs, td_val_elec_03);
-        }
         else if (strcmp("td_vext", word) == 0)
         {
             read_value(ifs, td_vext);
@@ -2909,9 +2894,6 @@ void Input::Bcast()
     Parallel_Common::bcast_int(vdw_cutoff_period.y);
     Parallel_Common::bcast_int(vdw_cutoff_period.z);
     // Fuxiang He add 2016-10-26
-    Parallel_Common::bcast_int(td_val_elec_01);
-    Parallel_Common::bcast_int(td_val_elec_02);
-    Parallel_Common::bcast_int(td_val_elec_03);
     Parallel_Common::bcast_double(td_force_dt);
     Parallel_Common::bcast_bool(td_vext);
     Parallel_Common::bcast_string(td_vext_dire);

diff --git a/source/module_io/input.h b/source/module_io/input.h
@@ -381,9 +381,6 @@ class Input
     // Fuxiang He add 2016-10-26
     //==========================================================
     double td_force_dt; //"fs"
-    int td_val_elec_01; // valence electron 01
-    int td_val_elec_02; // valence electron 02
-    int td_val_elec_03; // valence electron 03
     bool td_vext; // add extern potential or not
     std::string td_vext_dire; // vext direction
     bool out_dipole; // output the dipole or not

diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp
@@ -355,9 +355,6 @@ void Input_Conv::Convert(void)
 //----------------------------------------------------------
 #ifdef __LCAO
     ELEC_evolve::td_force_dt = INPUT.td_force_dt;
-    ELEC_evolve::td_val_elec_01 = INPUT.td_val_elec_01;
-    ELEC_evolve::td_val_elec_02 = INPUT.td_val_elec_02;
-    ELEC_evolve::td_val_elec_03 = INPUT.td_val_elec_03;
     ELEC_evolve::td_vext = INPUT.td_vext;
     if (ELEC_evolve::td_vext)
     {

diff --git a/source/module_io/test/INPUT b/source/module_io/test/INPUT
@@ -273,9 +273,6 @@ exx_opt_orb_tolerence          0 #
 
 #Parameters (16.tddft)
 td_force_dt                    0.02 #time of force change
-td_val_elec_01                 1 #td_val_elec_01
-td_val_elec_02                 1 #td_val_elec_02
-td_val_elec_03                 1 #td_val_elec_03
 td_vext                        0 #add extern potential or not
 td_vext_dire                   1 #extern potential direction
 td_stype                       0 #space domain type

diff --git a/source/module_io/test/input_test.cpp b/source/module_io/test/input_test.cpp
@@ -244,9 +244,6 @@ TEST_F(InputTest, Default)
         EXPECT_DOUBLE_EQ(INPUT.soc_lambda,1.0);
         EXPECT_EQ(INPUT.input_error,0);
         EXPECT_DOUBLE_EQ(INPUT.td_force_dt,0.02);
-        EXPECT_EQ(INPUT.td_val_elec_01,1);
-        EXPECT_EQ(INPUT.td_val_elec_02,1);
-        EXPECT_EQ(INPUT.td_val_elec_03,1);
         EXPECT_FALSE(INPUT.td_vext);
         EXPECT_EQ(INPUT.td_vext_dire,"1");
 		EXPECT_EQ(INPUT.td_stype,0);
@@ -571,9 +568,6 @@ TEST_F(InputTest, Read)
         EXPECT_DOUBLE_EQ(INPUT.soc_lambda,1.0);
         EXPECT_EQ(INPUT.input_error,0);
         EXPECT_DOUBLE_EQ(INPUT.td_force_dt,0.02);
-        EXPECT_EQ(INPUT.td_val_elec_01,1);
-        EXPECT_EQ(INPUT.td_val_elec_02,1);
-        EXPECT_EQ(INPUT.td_val_elec_03,1);
         EXPECT_EQ(INPUT.td_vext,0);
         // EXPECT_EQ(INPUT.td_vext_dire,"1");
 		EXPECT_EQ(INPUT.td_stype,0);

diff --git a/source/module_io/write_input.cpp b/source/module_io/write_input.cpp
@@ -353,9 +353,6 @@ ModuleBase::GlobalFunc::OUTP(ofs, "out_bandgap", out_bandgap, "if true, print ou
 
     ofs << "\n#Parameters (16.tddft)" << std::endl;
     ModuleBase::GlobalFunc::OUTP(ofs, "td_force_dt", td_force_dt, "time of force change");
-    ModuleBase::GlobalFunc::OUTP(ofs, "td_val_elec_01", td_val_elec_01, "td_val_elec_01");
-    ModuleBase::GlobalFunc::OUTP(ofs, "td_val_elec_02", td_val_elec_02, "td_val_elec_02");
-    ModuleBase::GlobalFunc::OUTP(ofs, "td_val_elec_03", td_val_elec_03, "td_val_elec_03");
     ModuleBase::GlobalFunc::OUTP(ofs, "td_vext", td_vext, "add extern potential or not");
     ModuleBase::GlobalFunc::OUTP(ofs, "td_vext_dire", td_vext_dire, "extern potential direction");
     ModuleBase::GlobalFunc::OUTP(ofs, "out_dipole", out_dipole, "output dipole or not");

diff --git a/tests/integrate/601_NO_TDDFT_CO/result.ref b/tests/integrate/601_NO_TDDFT_CO/result.ref
@@ -1,5 +1,5 @@
-etotref -602.8643309778789
-etotperatomref -301.4321654889
+etotref -602.8643309993128
+etotperatomref -301.4321654997
 totalforceref 16.350762
-totalstressref 30.184707
-totaltimeref +8.5807
+totalstressref 30.184735
+totaltimeref +7.1335
diff --git a/tests/integrate/601_NO_TDDFT_CO_occ/result.ref b/tests/integrate/601_NO_TDDFT_CO_occ/result.ref
@@ -1,5 +1,5 @@
-etotref -602.8643309786496
-etotperatomref -301.4321654893
+etotref -602.8643311305311
+etotperatomref -301.4321655653
 totalforceref 16.350762
-totalstressref 30.184729
-totaltimeref +8.5178
+totalstressref 30.185015
+totaltimeref +7.0590
diff --git a/tests/integrate/601_NO_TDDFT_H2/result.ref b/tests/integrate/601_NO_TDDFT_H2/result.ref
@@ -1,5 +1,5 @@
-etotref -18.05421597489365
+etotref -18.05421597483996
 etotperatomref -9.0271079874
 totalforceref 44.953238
 totalstressref 79.612084
-totaltimeref +8.0145
+totaltimeref +3.7961
diff --git a/tests/integrate/601_NO_TDDFT_H2_kpoint/result.ref b/tests/integrate/601_NO_TDDFT_H2_kpoint/result.ref
@@ -1,5 +1,5 @@
-etotref -18.05387244304529
-etotperatomref -9.0269362215
-totalforceref 45.003706
-totalstressref 79.777732
-totaltimeref +6.7899
+etotref -18.05362763740304
+etotperatomref -9.0268138187
+totalforceref 44.990644
+totalstressref 79.754356
+totaltimeref +3.8596
diff --git a/tests/integrate/601_NO_TDDFT_H2_len_gauss/result.ref b/tests/integrate/601_NO_TDDFT_H2_len_gauss/result.ref
@@ -1,5 +1,5 @@
-etotref -31.36567840538823
-etotperatomref -15.6828392027
-totalforceref 0.578716
-totalstressref 5.434008
-totaltimeref +5.1729
+etotref -31.36567798859614
+etotperatomref -15.6828389943
+totalforceref 0.578604
+totalstressref 5.433996
+totaltimeref +3.9632
diff --git a/tests/integrate/601_NO_TDDFT_H2_len_gauss_dire/result.ref b/tests/integrate/601_NO_TDDFT_H2_len_gauss_dire/result.ref
@@ -1,5 +1,5 @@
-etotref -31.36554134768115
-etotperatomref -15.6827706738
-totalforceref 0.577344
-totalstressref 5.434175
-totaltimeref +5.1576
+etotref -31.36554049797190
+etotperatomref -15.6827702490
+totalforceref 0.577232
+totalstressref 5.434161
+totaltimeref +4.0295
diff --git a/tests/integrate/601_NO_TDDFT_H2_len_heavi/result.ref b/tests/integrate/601_NO_TDDFT_H2_len_heavi/result.ref
@@ -1,5 +1,5 @@
-etotref -38.85116741796947
-etotperatomref -19.4255837090
-totalforceref 0.568680
-totalstressref 77.448522
-totaltimeref +5.0160
+etotref -38.85116666973314
+etotperatomref -19.4255833349
+totalforceref 0.568498
+totalstressref 77.448537
+totaltimeref +3.8784
diff --git a/tests/integrate/601_NO_TDDFT_H2_len_hhg/result.ref b/tests/integrate/601_NO_TDDFT_H2_len_hhg/result.ref
@@ -1,5 +1,5 @@
-etotref -82.60900810491984
-etotperatomref -41.3045040525
-totalforceref 0.757204
-totalstressref 500.961261
-totaltimeref +5.5047
+etotref -82.60904651293552
+etotperatomref -41.3045232565
+totalforceref 0.754930
+totalstressref 500.961654
+totaltimeref +4.0425
diff --git a/tests/integrate/601_NO_TDDFT_H2_len_trape/result.ref b/tests/integrate/601_NO_TDDFT_H2_len_trape/result.ref
@@ -1,5 +1,5 @@
-etotref -30.92097334578261
-etotperatomref -15.4604866729
-totalforceref 0.578804
-totalstressref 1.159829
-totaltimeref +4.0557
+etotref -30.92097257037962
+etotperatomref -15.4604862852
+totalforceref 0.578690
+totalstressref 1.159819
+totaltimeref +3.5993
diff --git a/tests/integrate/601_NO_TDDFT_H2_len_trigo/result.ref b/tests/integrate/601_NO_TDDFT_H2_len_trigo/result.ref
@@ -1,5 +1,5 @@
-etotref -30.91150694066410
-etotperatomref -15.4557534703
-totalforceref 0.578804
-totalstressref 1.068851
-totaltimeref +4.6392
+etotref -30.91150616526584
+etotperatomref -15.4557530826
+totalforceref 0.578692
+totalstressref 1.068838
+totaltimeref +3.6067
diff --git a/tests/integrate/601_NO_TDDFT_H2_oldedm/result.ref b/tests/integrate/601_NO_TDDFT_H2_oldedm/result.ref
@@ -1,5 +1,5 @@
-etotref -18.05387244303919
-etotperatomref -9.0269362215
-totalforceref 45.003706
-totalstressref 79.777732
-totaltimeref +5.0273
+etotref -18.05362763740304
+etotperatomref -9.0268138187
+totalforceref 44.990644
+totalstressref 79.754356
+totaltimeref +3.8057
diff --git a/tests/integrate/601_NO_TDDFT_O3/result.ref b/tests/integrate/601_NO_TDDFT_O3/result.ref
@@ -1,5 +1,5 @@
-etotref -1335.872362262912
-etotperatomref -445.2907874210
+etotref -1335.872362260576
+etotperatomref -445.2907874202
 totalforceref 13.319759
 totalstressref 54.934057
-totaltimeref +27.907
+totaltimeref +23.556
diff --git a/tests/integrate/601_NO_TDDFT_graphene_kpoint/result.ref b/tests/integrate/601_NO_TDDFT_graphene_kpoint/result.ref
@@ -1,5 +1,5 @@
-etotref -257.4519769034942
-etotperatomref -85.8173256345
-totalforceref 10.905441
-totalstressref 2485.841436
-totaltimeref +84.603
+etotref -321.2175762983792
+etotperatomref -107.0725254328
+totalforceref 13.778433
+totalstressref 1806.432527
+totaltimeref +35.306