upload SIAB code and run example

README.md

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-# ABACUS-orbitals
+# ABACUS-orbitals

SIAB/README.md

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+# ABACUS-orbitals SIAB Package
+
+
+## SIAB Description
+
+The full name of SIAB is 
+
+**S**ystematically
+
+**I**mprovable
+
+**A**tomic orbital
+
+**B**asis generator based on spillage formula.
+
+Current, the SIAB program choose the minimization methods "PyTorch Gradient with dpsi (**PTG_dpsi**)" to optimize orbitals. 
+The executable files are placed in the "opt_orb_pytorch_dpsi" directory by default.
+
+
+## HOW TO USE SIAB
+
+
+###  Set up dependence environment
+
+Firstly, we set up the dependence environment for ABACUS as the followings:
+
+```bash
+$ module purge && module load abacus/2.2.2/intel-2018.update4
+```
+Secondly, we install **pytorch** for **PTG_dpsi** optimization. 
+
+Take the HanHai20@USTC system for example:
+
+```bash
+$ module load gcc/9.2.0      #optional, maybe unnecessary.
+$ module load anaconda3_nompi
+$ module list
+Currently Loaded Modulefiles:
+  1) anaconda3_nompi                 3) elpa/2021.05.002/intelmpi2018   5) intelmpi/2018.update4
+  2) gcc/9.2.0                       4) intel/2018.update4          
+$ python3 -V
+Python 3.7.4
+
+$ conda create -n pytorch110 python=3.7
+$ source activate pytorch110    #or: conda activate pytorch110
+$ conda install pytorch torchvision torchaudio cpuonly -c pytorch
+$ source deactivate             #or: conda deactivate
+
+$ source activate pytorch110    #or: conda activate pytorch110
+$ pip3 install --user scipy numpy
+$ pip3 install --user torch_optimizer
+```
+
+### Write input file
+
+Then, you need to write the input file such as **SIAB_INPUT in example directory "example_Si". There is a comment for each parameter.
+
+
+### Run
+
+Finally, if the Bash environment has been set up correctly, then run the command as follows:
+
+```bash
+cd example_Si
+python3 ../SIAB.py ORBITAL_INPUT
+```
+
+Or, you can run the script "run.sh" or submit a job as follows:
+
+
+```bash
+cd example_Si
+
+$ ./run.sh
+ or submit job for LSF cluster
+$ bsub -q idle -n 8 -oo running.log ./run.sh
+ or submit job for SLURM cluster
+$ sbatch example_Si_sbatch.sh
+```
+
+