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Add integrate test for deepks_v_delta<0.
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‎docs/advanced/input_files/input-main.md‎

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@@ -2060,7 +2060,7 @@ Warning: this function is not robust enough for the current version. Please try
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- **Description**: Print labels and descriptors for DeePKS in OUT.${suffix}. The names of these files start with "deepks".
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- 0 : No output.
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- 1 : Output intermediate files needed during DeePKS training.
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- 2 : Output target labels for label preperation. The label files are named as `deepks_<property>.npy`, where the units and formats are the same as label files `<property>.npy` required for training, except that the first dimension (`nframes`) is excluded. System structrue files are also given in `deepks_atom.npy` and `deepks_box.npy` in the unit of *Bohr*, which means `lattice_constant` should be set to 1 when training.
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- 2 : Output target labels for label preperation. The label files are named as `deepks_<property>.npy` or `deepks_<property>.csr`, where the units and formats are the same as label files `<property>.npy` or `<property>.csr` required for training, except that the first dimension (`nframes`) is excluded. System structrue files are also given in `deepks_atom.npy` and `deepks_box.npy` in the unit of *Bohr*, which means `lattice_constant` should be set to 1 when training.
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- **Note**: When `deepks_out_labels` equals **1**, the path of a numerical descriptor (an `orb` file) is needed to be specified under the `NUMERICAL_DESCRIPTOR` tag in the `STRU` file. For example:
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```text

‎source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp‎

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@@ -359,7 +359,7 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
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// set the output
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const double sparse_threshold = 1e-10;
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const int precision = 8;
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const std::string file_hrtot = PARAM.globalv.global_out_dir + (PARAM.inp.deepks_out_labels == 1 ? "deepks_hrtot.csr" : "hamiltonian_r.csr");
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const std::string file_hrtot = PARAM.globalv.global_out_dir + (PARAM.inp.deepks_out_labels == 1 ? "deepks_hrtot.csr" : "deepks_hamiltonian_r.csr");
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hamilt::HContainer<TR>* hR_tot = (p_ham->getHR());
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if (rank == 0)

‎source/module_io/read_input_item_deepks.cpp‎

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Input_Item item("deepks_bandgap");
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item.annotation = ">0 for bandgap label";
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read_sync_int(input.deepks_bandgap);
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item.check_value = [](const Input_Item& item, const Parameter& para) {
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if (para.input.deepks_bandgap < 0 || para.input.deepks_bandgap > 3)
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{
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ModuleBase::WARNING_QUIT("ReadInput", "deepks_bandgap must be integer in [0, 3]");
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}
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};
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this->add_item(item);
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}
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{

‎tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/INPUT‎

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INPUT_PARAMETERS
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#Parameters (1.General)
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suffix autotest
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calculation scf
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nbands 6
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symmetry 0
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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#Parameters (2.Iteration)
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ecutwfc 50
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scf_thr 1e-6
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scf_nmax 50
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#Parameters (3.Basis)
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basis_type lcao
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gamma_only 0
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#Parameters (4.Smearing)
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smearing_method gaussian
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smearing_sigma 0.02
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#Parameters (5.Mixing)
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mixing_type broyden
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mixing_beta 0.8
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#Parameters (6.File)
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deepks_out_labels 1
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deepks_scf 1
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deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg
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deepks_v_delta -1

‎tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/KPT‎

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K_POINTS
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0
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Gamma
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1 1 1 0 0 0

‎tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/README‎

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test hamiltonian label (deepks_v_delta = -1) output for deepks_out_labels = 1, for gamma_only H2O molecule

‎tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/STRU‎

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ATOMIC_SPECIES
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H 1.008 H_ONCV_PBE2PZ-1.0.upf
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O 15.9994 O_ONCV_PBE2PZ-1.0.upf
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NUMERICAL_ORBITAL
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H_gga_6au_60Ry_2s1p.orb
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O_gga_6au_60Ry_2s2p1d.orb
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NUMERICAL_DESCRIPTOR
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../Model_ProjOrb/2au_20Ry_jle.orb
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LATTICE_CONSTANT
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1
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LATTICE_VECTORS
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15 0 0
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0 15 0
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0 0 15
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ATOMIC_POSITIONS
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Cartesian
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H
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0
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2
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-12.081531451316582 1.463368531712373 10.304287878967891 1 1 1
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-12.056180479123837 4.25408045699522 10.010554611214044 1 1 1
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O
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0
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1
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-13.1930046246741 2.91132430713516 10.440289103003526 1 1 1

‎tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref‎

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Matrix Dimension of H_delta(R): 23
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Matrix number of H_delta(R): 1
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0 0 0 144
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-1.17226740e-02 -7.57658616e-05 1.61519520e-03 2.14838886e-03 -1.34740806e-03 -8.30754807e-03 7.47161074e-04 -3.31336838e-03 -1.94293588e-03 2.75341536e-03 4.07871413e-04 4.10885575e-03 -7.57658616e-05 -2.29579487e-03 7.50289951e-04 1.02377862e-04 -5.48909920e-05 -2.94642184e-04 -8.25177686e-04 1.94818297e-04 -1.19266527e-04 -7.46808290e-05 -8.73270929e-04 3.20285418e-04 1.61519520e-03 7.50289951e-04 -5.96371822e-04 -5.81645379e-05 1.37541461e-03 3.71901393e-03 -1.08600805e-04 -5.51784265e-04 -1.08973508e-04 -2.26761593e-04 2.01147715e-04 -2.82691276e-04 2.14838886e-03 1.02377862e-04 -5.81645379e-05 -3.34036572e-03 3.80487988e-04 6.01680816e-04 5.43170647e-04 2.59440381e-03 -2.85153605e-04 3.33506511e-04 -1.05075443e-03 -3.77203641e-03 -1.34740806e-03 -5.48909920e-05 1.37541461e-03 3.80487988e-04 4.66309048e-04 -2.79020310e-03 2.98197496e-04 -7.00712687e-04 -7.72562067e-05 -1.48728519e-04 -2.30021977e-04 -3.50951237e-04 -8.30754807e-03 -2.94642184e-04 3.71901393e-03 6.01680816e-04 -2.79020310e-03 -1.26915681e-02 6.40881586e-04 -6.12780257e-05 -1.56385352e-03 1.75141762e-03 -4.37464862e-04 1.26280909e-05 7.47161074e-04 -8.25177686e-04 -1.08600805e-04 5.43170647e-04 2.98197496e-04 6.40881586e-04 -1.80813878e-03 -6.96488950e-05 2.45238335e-04 9.54997836e-05 1.72195202e-04 2.89724169e-04 -3.31336838e-03 1.94818297e-04 -5.51784265e-04 2.59440381e-03 -7.00712687e-04 -6.12780257e-05 -6.96488950e-05 -2.13180521e-03 -4.05397975e-05 1.71581618e-04 8.85356707e-04 3.60025084e-03 -1.94293588e-03 -1.19266527e-04 -1.08973508e-04 -2.85153605e-04 -7.72562067e-05 -1.56385352e-03 2.45238335e-04 -4.05397975e-05 -6.06345144e-04 7.81662817e-04 -1.54549695e-04 2.40887746e-05 2.75341536e-03 -7.46808290e-05 -2.26761593e-04 3.33506511e-04 -1.48728519e-04 1.75141762e-03 9.54997836e-05 1.71581618e-04 7.81662817e-04 -5.88627411e-04 -2.89432341e-04 -2.73772524e-04 4.07871413e-04 -8.73270929e-04 2.01147715e-04 -1.05075443e-03 -2.30021977e-04 -4.37464862e-04 1.72195202e-04 8.85356707e-04 -1.54549695e-04 -2.89432341e-04 -2.37112515e-03 -1.20550576e-03 4.10885575e-03 3.20285418e-04 -2.82691276e-04 -3.77203641e-03 -3.50951237e-04 1.26280909e-05 2.89724169e-04 3.60025084e-03 2.40887746e-05 -2.73772524e-04 -1.20550576e-03 -7.09398430e-03
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0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11
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0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144

‎tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref‎

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Matrix Dimension of H(R): 23
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Matrix number of H(R): 1
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0 0 0 144
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-8.42107904e-01 -3.36018443e-02 4.57125255e-01 2.48575301e-01 -1.13625395e-01 -1.07975761e+00 6.92996341e-02 -4.87107239e-01 -7.19175506e-03 1.10813024e-01 9.06402772e-04 9.15211632e-02 -3.36018443e-02 2.49598467e+00 3.30086601e-02 2.78231936e-02 9.74834800e-03 -4.25617904e-02 -2.15042800e-01 -2.49406909e-02 1.47258242e-02 -8.47667718e-02 3.92807294e-01 -7.69616324e-02 4.57125255e-01 3.30086601e-02 2.06576968e+00 -3.14993633e-02 9.87617873e-02 5.39706282e-01 -4.07170235e-02 6.21072104e-02 -1.28863490e-01 2.24558957e-01 6.67403369e-02 5.21985815e-01 2.48575301e-01 2.78231936e-02 -3.14993633e-02 9.32647363e-01 -2.91947949e-02 1.96293189e-01 8.84269909e-02 3.75282153e-01 4.31349825e-02 -1.22832429e-01 4.49127331e-02 6.44049862e-02 -1.13625395e-01 9.74834800e-03 9.87617873e-02 -2.91947949e-02 2.23408330e+00 -4.00917139e-01 6.85175949e-02 2.02359643e-01 -3.39239660e-02 -1.39561982e-01 2.40210913e-01 2.44261809e-01 -1.07975761e+00 -4.25617904e-02 5.39706282e-01 1.96293189e-01 -4.00917139e-01 -1.70549181e+00 6.48395657e-02 -7.05142835e-03 -2.62232291e-02 1.66491876e-01 -3.83218137e-02 1.50531270e-03 6.92996341e-02 -2.15042800e-01 -4.07170235e-02 8.84269909e-02 6.85175949e-02 6.48395657e-02 -4.74768823e-01 -2.57988231e-02 1.11451453e-02 1.52852492e-02 7.90528504e-03 2.42311440e-02 -4.87107239e-01 -2.49406909e-02 6.21072104e-02 3.75282153e-01 2.02359643e-01 -7.05142835e-03 -2.57988231e-02 -7.15138160e-01 -1.64611138e-03 1.55738906e-02 9.09657799e-02 3.66026282e-01 -7.19175506e-03 1.47258242e-02 -1.28863490e-01 4.31349825e-02 -3.39239660e-02 -2.62232291e-02 1.11451453e-02 -1.64611138e-03 7.76366120e-01 5.68900637e-02 -1.06890265e-02 1.61948811e-03 1.10813024e-01 -8.47667718e-02 2.24558957e-01 -1.22832429e-01 -1.39561982e-01 1.66491876e-01 1.52852492e-02 1.55738906e-02 5.68900637e-02 3.19891456e+00 7.27737784e-03 -1.42881909e-02 9.06402772e-04 3.92807294e-01 6.67403369e-02 4.49127331e-02 2.40210913e-01 -3.83218137e-02 7.90528504e-03 9.09657799e-02 -1.06890265e-02 7.27737784e-03 3.19660717e+00 -9.14134117e-02 9.15211632e-02 -7.69616324e-02 5.21985815e-01 6.44049862e-02 2.44261809e-01 1.50531270e-03 2.42311440e-02 3.66026282e-01 1.61948811e-03 -1.42881909e-02 -9.14134117e-02 2.85906938e+00
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0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11
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0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144

‎tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/result.ref‎

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etotref -466.043171161868
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etotperatomref -155.3477237206
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deepks_desc 2.319019
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deepks_dm_eig 10.787022245391764
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deepks_e_label 17.12676450564565
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deepks_edelta 0.09815855485768665
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deepks_hr_label_pass 0
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deepks_vdelta_r_pass 0
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deepks_vdrp 176.1482475142101
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totaltimeref 2.69

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