Merge branch 'deepmodeling:develop' into precommit

deepmodeling · May 27, 2024 · 7036344 · 7036344
2 parents aad4020 + 79b9111
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diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
@@ -343,6 +343,8 @@
     - [td\_heavi\_amp](#td_heavi_amp)
     - [out\_dipole](#out_dipole)
     - [out\_efield](#out_efield)
+    - [out\_vecpot](#out_vecpot)
+    - [init\_vecpot\_file](#init_vecpot_file)
     - [ocp](#ocp)
     - [ocp\_set](#ocp_set)
   - [Variables useful for debugging](#variables-useful-for-debugging)
@@ -1836,6 +1838,14 @@ Warning: this function is not robust enough for the current version. Please try
 - **Note**: A trained, traced model file is needed.
 - **Default**: False
 
+### deepks_equiv
+
+- **Type**: Boolean
+- **Availability**: numerical atomic orbital basis
+- **Description**: whether to use equivariant version of DeePKS
+- **Note**: the equivariant version of DeePKS-kit is still under development, so this feature is currently only intended for internal usage.
+- **Default**: False
+
 ### deepks_model
 
 - **Type**: String
@@ -3254,6 +3264,22 @@ These variables are used to control berry phase and wannier90 interface paramete
   - False: do not output efield.
 - **Default**: False
 
+### out_vecpot
+
+- **Type**: Boolean
+- **Description**: output TDDFT Vector potential or not(a.u.)
+  - True: output Vector potential in file "OUT.suffix/At.dat"
+  - False: do not output Vector potential.
+- **Default**: False
+
+### init_vecpot_file
+
+- **Type**: Boolean
+- **Description**: Init vector potential through file or not
+  - True: init vector potential from file "At.dat".(a.u.) It consists of four columns, representing istep and vector potential on each direction.
+  - False: calculate vector potential by integral of Efield
+- **Default**: False
+
 ### ocp
 
 - **Type**: Boolean

diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-nscf b/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-nscf
@@ -8,9 +8,11 @@ nbands                  12
 calculation             nscf
 scf_nmax                50
 pw_diag_thr             1.0e-12
-scf_thr                 1.0e-15
+scf_thr                 1.0e-13
 init_chg                file
 symmetry                0
 towannier90             1
 nnkpfile                diamond.nnkp
-basis_type		lcao
+basis_type		        lcao
+wannier_method          2
+out_wannier_unk         0
diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-scf b/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-scf
@@ -7,4 +7,4 @@ ecutwfc                 50
 calculation             scf
 scf_thr                 1e-13
 out_chg                 1
-basis_type		lcao
+basis_type              lcao
diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao/diamond.win b/examples/interface_wannier90/ABACUS_towannier90_lcao/diamond.win
@@ -1,15 +1,17 @@
 num_bands         =   12
 num_wann          =   8 
 
-Begin Projections
-C:s;px;py;pz
-End Projections  
+dis_win_min       =  -7.2
+dis_win_max       =  45
+dis_froz_min      =  -7.2
+dis_froz_max      =  20
+dis_num_iter      =  200
 
-dis_num_iter      = 5000
-num_iter          = 5000
-num_print_cycles  = 50 
+begin projections
+C:s;px;py;pz
+end projections 
 
-wannier_plot=.true.
+wannier_plot=.false.
 wannier_plot_supercell = 3
 wvfn_formatted = .true.
 
@@ -26,6 +28,14 @@ begin unit_cell_cart
 -1.613990   1.613990   0.000000
 end unit_cell_cart
 
+bands_plot = true
+
+begin kpoint_path
+G 0.0000000000  0.0000000000    0.0000000000     L 0.5000000000 0.5000000000    0.5000000000
+L 0.5000000000  0.5000000000    0.5000000000     W 0.5000000000 0.2500000000    0.7500000000
+W 0.5000000000  0.2500000000    0.7500000000     X 0.5000000000 0.0000000000    0.5000000000
+end kpoint_path
+
 mp_grid : 4 4 4
 
 begin kpoints

diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-nscf b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-nscf
@@ -8,11 +8,12 @@ nbands                  12
 calculation             nscf
 scf_nmax                50
 pw_diag_thr             1.0e-12
-scf_thr                 1.0e-15
+scf_thr                 1.0e-13
 init_chg                file
 symmetry                0
 towannier90             1
-wannier_method 1
 nnkpfile                diamond.nnkp
-basis_type		lcao
+basis_type              lcao
+wannier_method          1
+out_wannier_unk         0
 
diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-scf b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-scf
@@ -7,5 +7,5 @@ ecutwfc                 50
 calculation             scf
 scf_thr                 1e-13
 out_chg                 1
-basis_type		lcao_in_pw
+basis_type              lcao_in_pw
 ks_solver               lapack
diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/diamond.win b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/diamond.win
@@ -1,15 +1,17 @@
 num_bands         =   12
 num_wann          =   8 
 
-Begin Projections
-C:s;px;py;pz
-End Projections  
+dis_win_min       =  -7.2
+dis_win_max       =  45
+dis_froz_min      =  -7.2
+dis_froz_max      =  20
+dis_num_iter      =  200
 
-dis_num_iter      = 5000
-num_iter          = 5000
-num_print_cycles  = 50 
+begin projections
+C:s;px;py;pz
+end projections 
 
-wannier_plot=.true.
+wannier_plot=.false.
 wannier_plot_supercell = 3
 wvfn_formatted = .true.
 
@@ -26,6 +28,14 @@ begin unit_cell_cart
 -1.613990   1.613990   0.000000
 end unit_cell_cart
 
+bands_plot = true
+
+begin kpoint_path
+G 0.0000000000  0.0000000000    0.0000000000     L 0.5000000000 0.5000000000    0.5000000000
+L 0.5000000000  0.5000000000    0.5000000000     W 0.5000000000 0.2500000000    0.7500000000
+W 0.5000000000  0.2500000000    0.7500000000     X 0.5000000000 0.0000000000    0.5000000000
+end kpoint_path
+
 mp_grid : 4 4 4
 
 begin kpoints

diff --git a/examples/interface_wannier90/ABACUS_towannier90_pw/INPUT-nscf b/examples/interface_wannier90/ABACUS_towannier90_pw/INPUT-nscf
@@ -5,11 +5,14 @@ orbital_dir             ../../../tests/PP_ORB
 ntype                   1
 ecutwfc                 50
 nbands                  4
+smearing_method         fixed
 calculation             nscf
 scf_nmax                50
 pw_diag_thr             1.0e-12
-scf_thr                 1.0e-15
+scf_thr                 1.0e-13
 init_chg                file
 symmetry                0
 towannier90             1
 nnkpfile                diamond.nnkp
+basis_type		        pw
+out_wannier_unk         0
diff --git a/examples/interface_wannier90/ABACUS_towannier90_pw/diamond.win b/examples/interface_wannier90/ABACUS_towannier90_pw/diamond.win
@@ -1,7 +1,7 @@
 num_wann        =  4 
 num_iter        = 20
 
-wannier_plot=.true.
+wannier_plot=.false.
 wannier_plot_supercell = 3
 wvfn_formatted = .true.
 

diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -226,7 +226,6 @@ OBJS_ESOLVER_LCAO=esolver_ks_lcao.o\
       io_npz.o\
 
 OBJS_GINT=gint.o\
-      gint_gamma.o\
       gint_gamma_env.o\
       gint_gamma_vl.o\
       gint_fvl.o\
@@ -298,7 +297,7 @@ OBJS_HSOLVER=diago_cg.o\
     dngvd_op.o\
 
 OBJS_HSOLVER_LCAO=hsolver_lcao.o\
-      diago_blas.o\
+      diago_scalapack.o\
       diago_elpa.o\
       elpa_new.o\
       elpa_new_real.o\

diff --git a/source/module_base/global_variable.cpp b/source/module_base/global_variable.cpp
@@ -207,6 +207,8 @@ bool deepks_scf = false; // caoyu add 2021-10-16 for DeePKS, wenfei 2022-1-16
 bool deepks_bandgap = false; // for bandgap label. QO added 2021-12-15
 bool deepks_out_unittest = false;
 
+bool deepks_equiv = false;
+
 bool deepks_setorb = false;
 
 bool out_element_info = false; // added by zhengdy 2021-11-26

diff --git a/source/module_base/global_variable.h b/source/module_base/global_variable.h
@@ -231,6 +231,8 @@ extern bool
     deepks_scf; //(need libnpy and libtorch) if set 1, a trained model would be needed to cal V_delta and F_delta
 extern bool deepks_bandgap; // for bandgap label. QO added 2021-12-15
 
+extern bool deepks_equiv; //whether to use equviariant version of DeePKS
+
 extern bool deepks_setorb;
 
 extern bool deepks_out_unittest; // if set 1, prints intermediate quantities that shall be used for making unit test

diff --git a/source/module_base/test/timer_test.cpp b/source/module_base/test/timer_test.cpp
@@ -118,10 +118,10 @@ TEST_F(TimerTest, PrintAll)
 	EXPECT_THAT(output,testing::HasSubstr("TIME STATISTICS"));
 	EXPECT_THAT(output,testing::HasSubstr("CLASS_NAME"));
 	EXPECT_THAT(output,testing::HasSubstr("NAME"));
-	EXPECT_THAT(output,testing::HasSubstr("TIME(Sec)"));
+	EXPECT_THAT(output,testing::HasSubstr("TIME/s"));
 	EXPECT_THAT(output,testing::HasSubstr("CALLS"));
-	EXPECT_THAT(output,testing::HasSubstr("AVG(Sec)"));
-	EXPECT_THAT(output,testing::HasSubstr("PER(%)"));
+	EXPECT_THAT(output,testing::HasSubstr("AVG/s"));
+	EXPECT_THAT(output,testing::HasSubstr("PER/%"));
 	// check output in file
 	ifs.open("tmp");
 	std::cout << "Capture contents line by line from output file: \n" << std::endl;
@@ -131,10 +131,10 @@ TEST_F(TimerTest, PrintAll)
 	getline(ifs,output);
 	EXPECT_THAT(output,testing::HasSubstr("CLASS_NAME"));
 	EXPECT_THAT(output,testing::HasSubstr("NAME"));
-	EXPECT_THAT(output,testing::HasSubstr("TIME(Sec)"));
+	EXPECT_THAT(output,testing::HasSubstr("TIME/s"));
 	EXPECT_THAT(output,testing::HasSubstr("CALLS"));
-	EXPECT_THAT(output,testing::HasSubstr("AVG(Sec)"));
-	EXPECT_THAT(output,testing::HasSubstr("PER(%)"));
+	EXPECT_THAT(output,testing::HasSubstr("AVG/s"));
+	EXPECT_THAT(output,testing::HasSubstr("PER/%"));
 	ifs.close();
 	remove("time.json");
 }
@@ -162,10 +162,10 @@ TEST_F(TimerTest, Finish)
 	EXPECT_THAT(output,testing::HasSubstr("TIME STATISTICS"));
 	EXPECT_THAT(output,testing::HasSubstr("CLASS_NAME"));
 	EXPECT_THAT(output,testing::HasSubstr("NAME"));
-	EXPECT_THAT(output,testing::HasSubstr("TIME(Sec)"));
+	EXPECT_THAT(output,testing::HasSubstr("TIME/s"));
 	EXPECT_THAT(output,testing::HasSubstr("CALLS"));
-	EXPECT_THAT(output,testing::HasSubstr("AVG(Sec)"));
-	EXPECT_THAT(output,testing::HasSubstr("PER(%)"));
+	EXPECT_THAT(output,testing::HasSubstr("AVG/s"));
+	EXPECT_THAT(output,testing::HasSubstr("PER/%"));
 	// check output in file
 	ifs.open("tmp");
 	std::cout << "Capture contents line by line from output file: \n" << std::endl;
@@ -175,10 +175,10 @@ TEST_F(TimerTest, Finish)
 	getline(ifs,output);
 	EXPECT_THAT(output,testing::HasSubstr("CLASS_NAME"));
 	EXPECT_THAT(output,testing::HasSubstr("NAME"));
-	EXPECT_THAT(output,testing::HasSubstr("TIME(Sec)"));
+	EXPECT_THAT(output,testing::HasSubstr("TIME/s"));
 	EXPECT_THAT(output,testing::HasSubstr("CALLS"));
-	EXPECT_THAT(output,testing::HasSubstr("AVG(Sec)"));
-	EXPECT_THAT(output,testing::HasSubstr("PER(%)"));
+	EXPECT_THAT(output,testing::HasSubstr("AVG/s"));
+	EXPECT_THAT(output,testing::HasSubstr("PER/%"));
 	ifs.close();
 }
 

diff --git a/source/module_base/timer.cpp b/source/module_base/timer.cpp
@@ -275,7 +275,7 @@ void timer::print_all(std::ofstream &ofs)
 	assert(class_names.size() == calls.size());
 	assert(class_names.size() == avgs.size());
 	assert(class_names.size() == pers.size());
-	std::vector<std::string> titles = {"CLASS_NAME", "NAME", "TIME(Sec)", "CALLS", "AVG(Sec)", "PER(%)"};
+	std::vector<std::string> titles = {"CLASS_NAME", "NAME", "TIME/s", "CALLS", "AVG/s", "PER/%"};
 	std::vector<std::string> formats = {"%-10s", "%-10s", "%6.2f", "%8d", "%6.2f", "%6.2f"};
 	FmtTable time_statistics(titles, pers.size(), formats, {FmtTable::Align::LEFT, FmtTable::Align::CENTER});
 	time_statistics << class_names << names << times << calls << avgs << pers;