Merge recent abacus changes to deepmodeling

ABACUS.develop/examples/H2O-deepks-lcao/INPUT

@@ -0,0 +1,29 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix                  abacus
+calculation             scf
+ntype                   2
+nbands                  6
+symmetry                0
+
+#Parameters (2.Iteration)
+ecutwfc                 50
+dr2                     1e-8
+niter                   50
+
+#Parameters (3.Basis)
+basis_type              lcao 
+gamma_only              1
+
+#Parameters (4.Smearing)
+smearing                gaussian
+sigma                   0.02
+
+#Parameters (5.Mixing)
+mixing_type             pulay
+mixing_beta             0.4
+
+#Parameters (6.File)
+out_band                0
+out_descriptor          1 
+lmax_descriptor			2

ABACUS.develop/examples/H2O-deepks-lcao/KPT

@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0

ABACUS.develop/examples/H2O-deepks-lcao/STRU

@@ -0,0 +1,28 @@
+ATOMIC_SPECIES
+H 1.008 H_ONCV_PBE-1.0.upf
+O 15.9994 O_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+H_gga_8au_60Ry_2s1p.orb
+O_gga_7au_60Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+10
+
+LATTICE_VECTORS
+1 0 0
+0 1 0
+0 0 1
+
+ATOMIC_POSITIONS
+Cartesian
+
+H
+0
+2
+0.2336137046291667 0.8630016418166666 0.7271997623458333 1 1 1
+0.23417266949166665 0.9245341895916668 0.7207232227333333 1 1 1
+O
+0
+1
+0.20910677665833333 0.894927691625 0.7301984601833333 1 1 1

ABACUS.develop/examples/H2O-deepks-lcao/logout.bak

@@ -0,0 +1,82 @@
+ *********************************************************
+ *                                                       *
+ *                  WELCOME TO ABACUS                    *
+ *                                                       *
+ *            'Atomic-orbital Based Ab-initio            *
+ *                  Computation at UStc'                 *
+ *                                                       *
+ *          Website: http://abacus.ustc.edu.cn/          *
+ *                                                       *
+ *********************************************************
+ Sun Jan 31 08:33:37 2021
+ MAKE THE DIR         : OUT.abacus/
+ DONE(0.0260551  SEC) : SETUP UNITCELL
+ DONE(0.0263662  SEC) : INIT K-POINTS
+ Set NonLocal Pseudopotential Projectors 
+ Set NonLocal Pseudopotential Projectors 
+ ---------------------------------------------------------
+ This calculation is self-consistent
+ ---------------------------------------------------------
+ SPIN    KPOINTS         PROCESSORS  NBASE       VNA         
+ 1       Gamma           1           23          No          
+ ---------------------------------------------------------
+ Use Systematically Improvable Atomic bases
+ ---------------------------------------------------------
+ ELEMENT ORBITALS        NBASE       NATOM       XC          
+ H       2s1p-8au        5           2           PBE
+ O       2s2p1d-7au      13          1           PBE
+ ---------------------------------------------------------
+ Initial plane wave basis and FFT box
+ ---------------------------------------------------------
+ DONE(2.05283    SEC) : INIT PLANEWAVE
+ UNIFORM GRID DIM     : 48 * 48 * 48
+ UNIFORM GRID DIM(BIG): 24 * 24 * 24
+ DONE(2.05708    SEC) : INIT CHARGE
+ DONE(2.05915    SEC) : INIT POTENTIAL
+ START POTENTIAL      : atomic
+ ---------------------------------------------------------
+ SELF-CONSISTENT : 
+ ---------------------------------------------------------
+ ITER   ETOT(eV)       EDIFF(eV)      DRHO2      TIME(s)    
+ GE1    -3.134306e+01  0.000000e+00   5.723e-01  2.655e+00  
+ GE2    -2.781937e+01  3.523688e+00   2.294e-01  2.212e+00  
+ GE3    -2.983035e+01  -2.010973e+00  6.208e-02  2.218e+00  
+ GE4    -2.986621e+01  -3.586508e-02  5.733e-02  2.227e+00  
+ GE5    -2.995450e+01  -8.828721e-02  5.451e-03  2.181e+00  
+ GE6    -2.995491e+01  -4.083400e-04  5.742e-04  2.256e+00  
+ GE7    -2.995495e+01  -3.913860e-05  1.328e-04  2.219e+00  
+ GE8    -2.995494e+01  5.743730e-06   2.460e-05  2.356e+00  
+ GE9    -2.995494e+01  -1.697013e-06  6.807e-06  2.237e+00  
+ GE10   -2.995494e+01  -6.295011e-07  2.400e-07  2.240e+00  
+ GE11   -2.995494e+01  2.095797e-08   3.145e-08  2.236e+00  
+ GE12   -2.995494e+01  3.105281e-09   2.690e-09  2.086e+00  
+
+  |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%-------
+ A DC_Driv             reading             2              1         2         50        %
+ B Hamilt_Linear       set_orb_tables      1.9            1         1.9       49        %
+ C LCAO_Orbitals       Read_Orbitals       1.2            1         1.2       29        %
+ C Use_Overlap_Table   gen_tables          0.78           1         0.78      20        %
+ D Make_Overlap_Table  init_Table          0.46           1         0.46      11        %
+ D Make_Overlap_Table  init_Table_Beta     0.17           1         0.17      4.3       %
+ A DC_Driv             solve_eachf         1.9            1         1.9       48        %
+ B Run_Frag            frag_LCAO_line      1.9            1         1.9       48        %
+ X FFT                 FFT3D               0.36           169       0.0021    9.1       %
+ E potential           v_of_rho            0.91           13        0.07      23        %
+ C Local_Orbital_Ions  opt_ions            1.8            1         1.8       46        %
+ D Local_Orbital_Elec  scf                 1.7            1         1.7       43        %
+ E Local_Orbital_Elec  cal_bands           0.32           12        0.026     8         %
+ F Use_Hamilt_Matrix   cal_Hgamma          0.3            12        0.025     7.7       %
+ J Gint_Gamma          cal_vlocal          0.3            12        0.025     7.7       %
+ K Gint_Gamma          gamma_vlocal        0.3            12        0.025     7.7       %
+ E Local_Orbital_Cha   sum_bands           0.35           12        0.029     8.8       %
+ F Gint_Gamma          cal_rho             0.34           12        0.029     8.6       %
+ I Gint_Gamma          gamma_charge        0.34           12        0.029     8.6       %
+ J Gint_Gamma          rho_psir_ylm        0.98           164631    5.9e-06   25        %
+ J Gint_Gamma          cal_band_rho        1.5            159095    9.7e-06   39        %
+ E Charge              mix_rho             0.19           12        0.016     4.7       %
+ ----------------------------------------------------------------------------------------
+
+ START  Time  : Sun Jan 31 08:33:37 2021
+ FINISH Time  : Sun Jan 31 08:33:41 2021
+ TOTAL  Time  : 4
+ SEE INFORMATION IN : OUT.abacus/