Test: Fix the script for testing deepks_bandgap>1. (#6604)

* Add a value check for deepks_bandgap>0.

* Fix the test script for deepks_bandgap>1.

Author: ErjieWu

docs/advanced/input_files/input-main.md

@@ -2310,7 +2310,7 @@ Warning: this function is not robust enough for the current version. Please try
   - 0: Don't include bandgap label
   - 1: Include target bandgap label (see [deepks\_band\_range](#deepks_band_range) for more details)
   - 2: Include multiple bandgap label (see [deepks\_band\_range](#deepks_band_range) for more details)
-  - 3: For systems containing H atoms only, HOMO is defined as the max occupation expect H atoms and the bandgap label is the energy between HOMO and (HOMO + 1)
+  - 3: Used for systems containing H atoms. Here HOMO is defined as the max occupation except H atoms and the bandgap label is the energy between HOMO and (HOMO + 1)
 - **Default**: 0
 
 ### deepks_band_range

source/source_lcao/module_deepks/LCAO_deepks_interface.cpp

@@ -305,6 +305,10 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
 
             // Calculate the bandgap for each k point
             ModuleBase::matrix o_tot(nks, range);
+            if (nocc + PARAM.inp.deepks_band_range[0] < 0 || nocc + PARAM.inp.deepks_band_range[1] >= ekb.nc)
+            {
+                ModuleBase::WARNING_QUIT("out_deepks_labels", "DeePKS band index out of range! Please check if `deepks_band_range` is reasonable!");
+            }
             for (int iks = 0; iks < nks; ++iks)
             {
                 int ib = 0;

tests/09_DeePKS/103_NO_GO_deepks_bandgap_3/result.ref

@@ -4,7 +4,7 @@ deepks_desc 2.297551
 deepks_dm_eig 10.742704784158393
 deepks_e_label 17.152853550955058
 deepks_edelta 0.09792547271228358
-deepks_o_label 0.29172556580830844
-deepks_odelta 9.932412417318348e-05
-deepks_oprec -0.45169372175959677
+deepks_o_label 0.08594440507271628
+deepks_odelta 0.0013346191380371325
+deepks_oprec 0.01788986161267927
 totaltimeref 1.22

tests/09_DeePKS/103_NO_KP_deepks_bandgap_3/STRU

@@ -1,32 +1,32 @@
 ATOMIC_SPECIES
-Si 1.00 Si_ONCV_PBE-1.2.upf
-O 1.00 O_ONCV_PBE-1.2.upf
+H 1.00 H_ONCV_PBE-1.0.upf
+O 1.00 O_ONCV_PBE-1.0.upf
 
 
 LATTICE_CONSTANT
 1
 
 LATTICE_VECTORS
-15 0 0
-0 15 0
-0 0  9
+15 0 0 
+0 15 0 
+0 0 15 
 
 ATOMIC_POSITIONS
-Direct    # Cartesian(Unit is LATTICE_CONSTANT)
+Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
 
-Si
+H
 0.0
-1
-0.5 0.5 0 0 0 0
+2
+2.451268787740 18.304568063522 29.094778093001 0 0 0
+0.634768813069 17.692018052980 31.090158495369 0 0 0
 O
 0.0
-2
-0.5 0.5 0.25 0 0 0
-0.5 0.5 0.75 0 0 0
+1
+0.953925982272 17.270156608314 29.386199785767 0 0 0
 
 NUMERICAL_ORBITAL
-Si_gga_8au_60Ry_2s2p1d.orb
-O_gga_7au_60Ry_2s2p1d.orb
+H_gga_6au_60Ry_1s.orb
+O_gga_6au_60Ry_1s1p.orb
 
 NUMERICAL_DESCRIPTOR
 ../Model_ProjOrb/2au_20Ry_jle.orb

tests/09_DeePKS/103_NO_KP_deepks_bandgap_3/result.ref

@@ -1,10 +1,10 @@
-etotref -959.2783700856231
-etotperatomref -319.7594566952
-deepks_desc 2.456992
-deepks_dm_eig 15.506898379534249
-deepks_e_label 35.25281724192405
-deepks_edelta 0.09772974729136052
-deepks_o_label 0.3368945080257191
-deepks_odelta 0.0014646771995326935
-deepks_oprec -1.2637665734018695
-totaltimeref 1.53
+etotref -463.0496320856034
+etotperatomref -154.3498773619
+deepks_desc 2.195131
+deepks_dm_eig 10.54665348088368
+deepks_e_label 17.016754013120217
+deepks_edelta 0.09796908127552584
+deepks_o_label 0.14114716003295213
+deepks_odelta 0.0031174723761221435
+deepks_oprec 0.16883858360329146
+totaltimeref 2.96

tests/integrate/tools/catch_deepks_properties.sh

@@ -111,9 +111,9 @@ process_many_npys() {
     # energy 
     process_npy "$mode" "abs" "etot" "" "deepks_e_label$suffix" "$output_file"
     process_npy "$mode" "delta" "etot" "ebase" "deepks_edelta$suffix" "$output_file"
-    
-    # For deepks_bandgap = 1
-    if ! test -z "$deepks_bandgap" && [ $deepks_bandgap == 1 ]; then
+
+    # For deepks_bandgap > 0
+    if ! test -z "$deepks_bandgap" && [ $deepks_bandgap -gt 0 ]; then
         process_npy "$mode" "abs" "otot" "" "deepks_o_label$suffix" "$output_file"
         process_npy "$mode" "delta" "otot" "obase" "deepks_odelta$suffix" "$output_file"
         process_npy "$mode" "numpy" "orbpre" "" "deepks_oprec$suffix" "$output_file"