#1.exe_dir
#--------------------------------------------------------------------------------
#EXE_mpi      mpijob 
EXE_mpi      /opt/hpcx/2.9.0/ompi-icc/2019.update5/bin/mpirun -np 8

#EXE_pw       /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi
EXE_pw       /gpfs/home/nic/wszhang/abacus/wszhang@github/abacus-develop/bin/ABACUS.mpi

EXE_orbital  /home/nic/wszhang/abacus/wszhang@github/abacus-develop/tools/opt_orb_pytorch_dpsi/main.py

#--------------------------------------------------------------------------------
#( In this part, the direction of the two used exe is provided )

#2.electronic calculatation
#-------------------------------------------------------------------------------- 

targets     14_Si_100  # element
ref_bands   4.0 # reference bands
nbands      8.0 # num of bands for calculate
Ecut        60  # cutoff energy (in Ry)
Rcut        6  # cutoff radius (in a.u.)
#Pseudo_dir  /home/nic/wszhang/eclipse_project/delta_dft/CIF_POT/SG15_ONCV_PBE-1.0/
Pseudo_dir  /gpfs/home/nic/wszhang/abacus/CIF_POT/SG15_ONCV_PBE-1.0
Pseudo      Si_ONCV_PBE-1.0.upf
smearing_sigma       0.01          # energy range for gauss smearing (in Ry) 
#--------------------------------------------------------------------------------
#( In this part , some parameters of calculating are given )

#3.structure information
#--------------------------------------------------------------------------------
#the Bond Length list for each STRU
BLSTRU1    1.8 2.0 2.3 2.8 3.8
# if skip the orbital optimization for each STRU (1:skip, 0:not skip).
SkipSTRU   0  
# set the objective structure list to fit for orbital optimization
ListSTRU   dimer
#-------------------------------------------------------------------------------- 
#(In this part, it gives us the bond length of the reference system(in angstrom) )

#4.orbital calculatation 
#--------------------------------------------------------------------------------

maxL       2  # the max angular momentum
Level      2  # num of levels to generate orbitals(<=5)
#(num)  (the max ang) (num of S) (num of P) (num of D) (num of F) (num of G)
level1     1    1    1
level2     2    1    1    1  
#--------------------------------------------------------------------------------
#( In this part, some information of orbital is given )


#5.Metropolis parameters (in most cases do not need to change)
#--------------------------------------------------------------------------------
Start_tem_S  1.0e-3  # start temperature for optimize Spillage (default 1.0e-4)
Start_tem_K  1.0e-1  # start temperature for optimize Kinetic  (default 1.0e-2)
Step_S       50      # num of steps for optimize Spillage (default 20) 
Step_K       40     # num of steps for optimize Kinetic  (default 15)
Delta_kappa  0.01    # delta kappa (default 0.01)
#--------------------------------------------------------------------------------
#( In this part , some parameters of Metropolis is given. In most cases , they
#do not need to be changed , only when you run into a situation , that the
#Kinnetic energy is larger than the  maximum value allowed , you can enlarge 
#the start temperature appropritely , or you can enlarge the delta_kappa, e.g. 
#start_tem_k 1.0e-2 to 5.0e-1, delta_kappa 0.01 to 0.02. more steps can make 
#the orbitals better , too)
