Test: Add RT-TDDFT GPU integrate tests and fix some related bugs/typos

.github/workflows/cuda.yml

@@ -52,6 +52,11 @@ jobs:
           cd tests/13_NAO_multik_GPU
           bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
 
+      - name: Test 15_rtTDDFT_GPU
+        run: |
+          cd tests/15_rtTDDFT_GPU
+          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
+
       - name: Test 16_SDFT_GPU
         run: |
           cd tests/16_SDFT_GPU

examples/tddft/README

@@ -5,12 +5,9 @@
 /*******************************************************************************/
 
 These examples show how to do a real-time tddft calculation.
-One can set 'calculation' to be 'md' and esolver_type to be 'tddft' to do TDDFT calculation.
+One can set 'calculation' to be 'md' and 'esolver_type' to be 'tddft' to do TDDFT calculation.
 
 A time-dependent E-field can be applied by setting 'td_vext' to '1'.
-- For Non-periodic system, you could set 'stype' to '0' to do length gauge calculation, which would be faster.
-- For Periodic system, you could set 'stype' to '1' to do velocity gauge calculation.
-velocity gague has not been fully tested yet, so be careful about its results.
-
-
-
+- For non-periodic system, you could set 'stype' to '0' to do length gauge calculation, which would be faster.
+- For periodic system, you could set 'stype' to '1' to do velocity gauge calculation.
+Velocity gauge has not been fully tested yet, so be careful about its results.

source/module_elecstate/module_pot/H_TDDFT_pw.cpp

@@ -99,7 +99,7 @@ void H_TDDFT_pw::cal_fixed_v(double* vl_pseudo)
 {
     ModuleBase::TITLE("H_TDDFT_pw", "cal_fixed_v");
 
-    // skip if velocity_gague
+    // skip if velocity_gauge
     if (stype == 1)
     {
         return;

source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp

@@ -314,7 +314,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
                                                                            orb.cutoffs(),
                                                                            &grid_d,
                                                                            two_center_bundle.overlap_orb_beta.get());
-            // TDDFT velocity gague will calculate full non-local potential including the original one and the
+            // TDDFT velocity gauge will calculate full non-local potential including the original one and the
             // correction on its own. So the original non-local potential term should be skipped
             if (PARAM.inp.esolver_type != "tddft" || elecstate::H_TDDFT_pw::stype != 1)
             {
@@ -343,7 +343,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
             this->V_delta_R = dynamic_cast<DeePKS<OperatorLCAO<TK, TR>>*>(deepks)->get_V_delta_R();
         }
 #endif
-        // TDDFT_velocity_gague
+        // TDDFT_velocity_gauge
         if (TD_Velocity::tddft_velocity)
         {
             if (!TD_Velocity::init_vecpot_file)

source/module_hamilt_lcao/module_tddft/td_current.cpp

@@ -15,7 +15,7 @@ TD_current::TD_current(const UnitCell* ucell_in,
                        const TwoCenterIntegrator* intor)
     : ucell(ucell_in), paraV(paraV), orb_(orb), Grid(GridD_in), intor_(intor)
 {
-    // for length gague, the A(t) = 0 for all the time.
+    // for length gauge, the A(t) = 0 for all the time.
     this->cart_At = ModuleBase::Vector3<double>(0, 0, 0);
     this->initialize_vcomm_r(GridD_in, paraV);
     this->initialize_grad_term(GridD_in, paraV);

source/module_hamilt_lcao/module_tddft/td_current.h

@@ -10,7 +10,7 @@
 #include "module_base/vector3.h"
 
 #ifdef __LCAO
-//design to calculate current for length gague
+//design to calculate current for length gauge
 class TD_current
 {
   public:

source/module_hamilt_lcao/module_tddft/td_velocity.h

@@ -5,7 +5,7 @@
 #include "module_hamilt_lcao/module_hcontainer/hcontainer.h"
 
 #include <map>
-// Class to store TDDFT velocity gague infos.
+// Class to store TDDFT velocity gauge infos.
 class TD_Velocity
 {
   public:
@@ -49,7 +49,7 @@ class TD_Velocity
         return this->current_term[i];
     }
 
-    // For TDDFT velocity gague, to fix the output of HR
+    // For TDDFT velocity gauge, to fix the output of HR
     std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, std::complex<double>>>> HR_sparse_td_vel[2];
 
   private:

source/module_io/td_current_io.cpp

@@ -148,7 +148,7 @@ void ModuleIO::write_current(const UnitCell& ucell,
     {
         if (TD_Velocity::td_vel_op == nullptr)
         {
-            ModuleBase::WARNING_QUIT("ModuleIO::write_current", "velocity gague infos is null!");
+            ModuleBase::WARNING_QUIT("ModuleIO::write_current", "velocity gauge infos is null!");
         }
         for (int dir = 0; dir < 3; dir++)
         {

tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT

@@ -1,34 +1,34 @@
 INPUT_PARAMETERS
-#Parameters	(General)
-suffix			autotest
-pseudo_dir	../../PP_ORB
-orbital_dir	../../PP_ORB
+#Parameters (General)
+suffix             autotest
+pseudo_dir         ../../PP_ORB
+orbital_dir        ../../PP_ORB
 
-nbands			5
-calculation		md
-esolver_type    tddft
+nbands             5
+calculation        md
+esolver_type       tddft
 
 #Parameter (Accuracy)
-ecutwfc			20
-scf_nmax		50
+ecutwfc            20
+scf_nmax           50
 
-ks_solver		scalapack_gvx
-basis_type		lcao
-gamma_only		0
-md_nstep		2
+ks_solver          scalapack_gvx
+basis_type         lcao
+gamma_only         0
+md_nstep           2
 
-mixing_type		broyden
-mixing_beta		0.7
-mixing_gg0      0.0
-scf_thr			1.0e-6
+mixing_type        broyden
+mixing_beta        0.7
+mixing_gg0         0.0
+scf_thr            1.0e-6
 
-cal_stress          1
-stress_thr      1e-6
-cal_force           1
-force_thr_ev    1.0e-3
+cal_stress         1
+stress_thr         1e-6
+cal_force          1
+force_thr_ev       1.0e-3
 
-md_type		nve
-md_dt		0.05
-init_vel    1
-ocp			1
-ocp_set		1*1 1*1 3*0	
+md_type            nve
+md_dt              0.05
+init_vel           1
+ocp                1
+ocp_set            1*1 1*1 3*0        

tests/05_rtTDDFT/02_NO_CH_TDDFT/INPUT

@@ -1,35 +1,35 @@
 INPUT_PARAMETERS
-#Parameters	(General)
-suffix			autotest
-pseudo_dir	../../PP_ORB
-orbital_dir	../../PP_ORB
+#Parameters (General)
+suffix             autotest
+pseudo_dir         ../../PP_ORB
+orbital_dir        ../../PP_ORB
 
-nbands			10
-calculation		md
-esolver_type    tddft
+nbands             10
+calculation        md
+esolver_type       tddft
 
 #Parameter (Accuracy)
-ecutwfc			5
-scf_nmax		50
+ecutwfc            5
+scf_nmax           50
 
-smearing_method gaussian
-smearing_sigma  0.02
+smearing_method    gaussian
+smearing_sigma     0.02
 
-ks_solver		scalapack_gvx
-basis_type		lcao
-gamma_only		0
-md_nstep		2
+ks_solver          scalapack_gvx
+basis_type         lcao
+gamma_only         0
+md_nstep           2
 
-mixing_type		broyden
-mixing_beta		0.7
-mixing_gg0      0.0
-scf_thr			1.0e-6
+mixing_type        broyden
+mixing_beta        0.7
+mixing_gg0         0.0
+scf_thr            1.0e-6
 
-cal_stress      1
-stress_thr      1e-6
-cal_force       1
-force_thr_ev    1e-3
+cal_stress         1
+stress_thr         1e-6
+cal_force          1
+force_thr_ev       1e-3
 
-md_type		    nve
-md_dt			0.01
-init_vel        1
+md_type            nve
+md_dt              0.01
+init_vel           1

tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT

@@ -1,34 +1,34 @@
 INPUT_PARAMETERS
-#Parameters	(General)
-suffix                  autotest
-pseudo_dir	../../PP_ORB
-orbital_dir	../../PP_ORB
+#Parameters (General)
+suffix             autotest
+pseudo_dir         ../../PP_ORB
+orbital_dir        ../../PP_ORB
 
-nbands			10
-calculation		md
-esolver_type    tddft
+nbands             10
+calculation        md
+esolver_type       tddft
 
 #Parameter (Accuracy)
-ecutwfc			20
-scf_nmax		50
+ecutwfc            20
+scf_nmax           50
 
-ks_solver		scalapack_gvx
-basis_type		lcao
-gamma_only		0
-md_nstep		2
+ks_solver          scalapack_gvx
+basis_type         lcao
+gamma_only         0
+md_nstep           2
 
-mixing_type		broyden
-mixing_beta		0.7
-mixing_gg0      0.0
-scf_thr			1.0e-6
+mixing_type        broyden
+mixing_beta        0.7
+mixing_gg0         0.0
+scf_thr            1.0e-6
 
-cal_stress          1
-stress_thr      1e-6
-cal_force           1
-force_thr_ev    1.0e-3
+cal_stress         1
+stress_thr         1e-6
+cal_force          1
+force_thr_ev       1.0e-3
 
-md_type		nve
-md_dt			0.05
-init_vel                 1
-ocp			1
-ocp_set			4*2 2*1 4*0
+md_type            nve
+md_dt              0.05
+init_vel           1
+ocp                1
+ocp_set            4*2 2*1 4*0

tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT

@@ -1,36 +1,34 @@
 INPUT_PARAMETERS
-#Parameters	(General)
-suffix                  autotest
-pseudo_dir	../../PP_ORB
-orbital_dir	../../PP_ORB
+#Parameters (General)
+suffix             autotest
+pseudo_dir         ../../PP_ORB
+orbital_dir        ../../PP_ORB
 
-nbands			10
-calculation		md
-esolver_type    tddft
+nbands             10
+calculation        md
+esolver_type       tddft
 
 #Parameter (Accuracy)
-ecutwfc			20
-scf_nmax		50
+ecutwfc            20
+scf_nmax           50
 
-#ks_solver		lapack
-ks_solver		scalapack_gvx
-basis_type		lcao
-gamma_only		0
-md_nstep		2
+ks_solver          scalapack_gvx
+basis_type         lcao
+gamma_only         0
+md_nstep           2
 
-mixing_type		broyden
-mixing_beta		0.7
-mixing_gg0      0.0
-scf_thr			1.0e-6
-#out_alllog		1
+mixing_type        broyden
+mixing_beta        0.7
+mixing_gg0         0.0
+scf_thr            1.0e-6
 
-cal_stress          1
-stress_thr      1e-6
-cal_force           1
-force_thr_ev    1.0e-3
+cal_stress         1
+stress_thr         1e-6
+cal_force          1
+force_thr_ev       1.0e-3
 
-md_type		nve
-md_dt			0.05
-init_vel                 1
-ocp			1
-ocp_set			4*2 1*1 1*0 1*1 3*0
+md_type            nve
+md_dt              0.05
+init_vel           1
+ocp                1
+ocp_set            4*2 1*1 1*0 1*1 3*0