Add subspace diagonalization for orthogonal input

Testing/Temporary/CTestCostData.txt

@@ -0,0 +1 @@
+---

examples/02_scf/lcao_Cu/scf.output

@@ -0,0 +1,65 @@
+
+                              ABACUS v3.9.0.9
+
+               Atomic-orbital Based Ab-initio Computation at UStc                    
+
+                     Website: http://abacus.ustc.edu.cn/                             
+               Documentation: https://abacus.deepmodeling.com/                       
+                  Repository: https://github.com/abacusmodeling/abacus-develop       
+                              https://github.com/deepmodeling/abacus-develop         
+                      Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800)
+
+ Fri Jul 11 10:29:09 2025
+
+                              ABACUS v3.9.0.9
+
+               Atomic-orbital Based Ab-initio Computation at UStc                    
+
+                     Website: http://abacus.ustc.edu.cn/                             
+               Documentation: https://abacus.deepmodeling.com/                       
+                  Repository: https://github.com/abacusmodeling/abacus-develop       
+                              https://github.com/deepmodeling/abacus-develop         
+                      Commit: 012c2169b (Fri Jul 11 00:54:40 2025 +0800)
+
+ Fri Jul 11 10:29:09 2025
+ MAKE THE DIR         : OUT.ABACUS/
+ PROC 0 Please delete the file named by OUT.suffix !!! 
+ CAN NOT MAKE THE OUT DIR.......
+
+TIME STATISTICS
+-----------------------------------------------------
+ CLASS_NAME    NAME    TIME/s  CALLS   AVG/s  PER/%  
+-----------------------------------------------------
+            total      0.01   1        0.01   100.00 
+-----------------------------------------------------
+
+ See output information in : OUT.ABACUS/
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Warning: The lattice vector is left-handed; a right-handed vector is prefered.
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ RUNNING WITH DEVICE  : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz
+ UNIFORM GRID DIM     : 32 * 32 * 32
+ UNIFORM GRID DIM(BIG): 8 * 8 * 8
+ DONE(0.0245374  SEC) : SETUP UNITCELL
+ DONE(0.0512807  SEC) : SYMMETRY
+ DONE(0.128367   SEC) : INIT K-POINTS
+ ---------------------------------------------------------
+ Self-consistent calculations for electrons
+ ---------------------------------------------------------
+ SPIN    KPOINTS         PROCESSORS  THREADS     NBASE       
+ 1       8               1           1           18          
+ ---------------------------------------------------------
+ Use Systematically Improvable Atomic bases
+ ---------------------------------------------------------
+ ELEMENT ORBITALS        NBASE       NATOM       XC          
+ Cu      2s2p2d-7au      18          1           
+ ---------------------------------------------------------
+ Initial plane wave basis and FFT box
+ ---------------------------------------------------------
+ DONE(0.129951   SEC) : INIT PLANEWAVE
+ DONE(0.232349   SEC) : LOCAL POTENTIAL
+ ======================================================================
+ SELF-CONSISTENT: 
+ ======================================================================
+ START CHARGE      : atomic
+ DONE(0.257431   SEC) : INIT SCF

examples/02_scf/pw_Si2/cg-ntry.out

@@ -0,0 +1,129 @@
+
+                              ABACUS v3.9.0.15
+
+               Atomic-orbital Based Ab-initio Computation at UStc                    
+
+                     Website: http://abacus.ustc.edu.cn/                             
+               Documentation: https://abacus.deepmodeling.com/                       
+                  Repository: https://github.com/abacusmodeling/abacus-develop       
+                              https://github.com/deepmodeling/abacus-develop         
+                      Commit: 860ce0f38 (Thu Sep 25 18:15:52 2025 +0800)
+
+ Sun Sep 28 01:11:50 2025
+ MAKE THE DIR         : OUT.cg_ntry/
+ RUNNING WITH DEVICE  : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz (x2)
+WARNING: some of potential function is set to zero cause of less than 1e-30.
+ UNIFORM GRID DIM     : 36 * 36 * 36
+ UNIFORM GRID DIM(BIG): 36 * 36 * 36
+ DONE(0.0437164  SEC) : SETUP UNITCELL
+ DONE(0.0705068  SEC) : SYMMETRY
+ DONE(0.14729    SEC) : INIT K-POINTS
+ ---------------------------------------------------------
+ Self-consistent calculations for electrons
+ ---------------------------------------------------------
+ SPIN    KPOINTS         PROCESSORS  THREADS     
+ 1       8               1           4           
+ ---------------------------------------------------------
+ Use plane wave basis
+ ---------------------------------------------------------
+ ELEMENT NATOM       XC          
+ Si      2           
+ ---------------------------------------------------------
+ Initial plane wave basis and FFT box
+ ---------------------------------------------------------
+ DONE(0.153786   SEC) : INIT PLANEWAVE
+ DONE(0.157748   SEC) : LOCAL POTENTIAL
+ DONE(0.168965   SEC) : NON-LOCAL POTENTIAL
+ MEMORY FOR PSI (MB)  : 3.62305
+ DONE(0.180251   SEC) : INIT BASIS
+
+ ================================================================
+ SELF-CONSISTENT: 
+ ================================================================
+ START CHARGE      : atomic
+ DONE(0.666637   SEC) : INIT SCF
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ ITER       ETOT/eV          EDIFF/eV         DRHO     TIME/s
+ CG1     -2.15455418e+02   0.00000000e+00   6.8509e-02   4.62
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ CG2     -2.15503134e+02  -4.77161657e-02   1.9163e-03   1.67
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ CG3     -2.15505578e+02  -2.44356181e-03   2.1974e-05   2.23
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ CG4     -2.15505696e+02  -1.18765650e-04   4.7574e-07   2.48
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ntry = 0
+ CG5     -2.15505698e+02  -2.05020361e-06   2.2014e-08   2.42
+
+TIME STATISTICS
+-----------------------------------------------------------------
+   CLASS_NAME          NAME        TIME/s  CALLS   AVG/s  PER/%  
+-----------------------------------------------------------------
+                 total             14.10  17       0.83   100.00 
+ Driver          atomic_world      14.10  1        14.10  100.00 
+ Relax_Driver    relax_driver      13.92  1        13.92  98.71  
+ ESolver_KS      runner            13.92  1        13.92  98.71  
+ ESolver_KS_PW   before_scf        0.49   1        0.49   3.45   
+ PSIInit         initialize_psi    0.46   1        0.46   3.24   
+ DiagoIterAssist diag_subspace     4.05   20       0.20   28.75  
+ Operator        hPsi              11.64  2339     0.00   82.57  
+ Operator        veff_pw           11.03  2339     0.00   78.25  
+ PW_Basis_K      recip2real        6.80   3531     0.00   48.25  
+ PW_Basis_K      real2recip        5.31   2859     0.00   37.64  
+ Operator        nonlocal_pw       0.55   2339     0.00   3.87   
+ Nonlocal        add_nonlocal_pp   0.43   2339     0.00   3.08   
+ DiagoAssist     diag_subspace     4.05   20       0.20   28.76  
+ ESolver_KS_PW   hamilt2rho_single 13.32  6        2.22   94.45  
+ HSolverPW       solve             13.26  6        2.21   94.07  
+ HSolverPW       solve_psik        11.96  48       0.25   84.84  
+ DiagoCG         diag_once         10.20  48       0.21   72.38  
+ ElecStatePW     psiToRho          1.27   6        0.21   9.03   
+-----------------------------------------------------------------
+
+
+ START  Time  : Sun Sep 28 01:11:50 2025
+ FINISH Time  : Sun Sep 28 01:12:04 2025
+ TOTAL  Time  : 14
+ SEE INFORMATION IN : OUT.cg_ntry/

examples/02_scf/pw_Si2/cg.out

@@ -0,0 +1,81 @@
+
+                              ABACUS v3.9.0.14
+
+               Atomic-orbital Based Ab-initio Computation at UStc                    
+
+                     Website: http://abacus.ustc.edu.cn/                             
+               Documentation: https://abacus.deepmodeling.com/                       
+                  Repository: https://github.com/abacusmodeling/abacus-develop       
+                              https://github.com/deepmodeling/abacus-develop         
+                      Commit: 002786e9f (Sat Sep 20 14:53:41 2025 +0800)
+
+ Fri Sep 26 11:10:34 2025
+ MAKE THE DIR         : OUT.cg/
+ RUNNING WITH DEVICE  : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz (x2)
+WARNING: some of potential function is set to zero cause of less than 1e-30.
+ UNIFORM GRID DIM     : 36 * 36 * 36
+ UNIFORM GRID DIM(BIG): 36 * 36 * 36
+ DONE(0.0573098  SEC) : SETUP UNITCELL
+ DONE(0.0856557  SEC) : SYMMETRY
+ DONE(0.167417   SEC) : INIT K-POINTS
+ ---------------------------------------------------------
+ Self-consistent calculations for electrons
+ ---------------------------------------------------------
+ SPIN    KPOINTS         PROCESSORS  THREADS     
+ 1       8               8           32          
+ ---------------------------------------------------------
+ Use plane wave basis
+ ---------------------------------------------------------
+ ELEMENT NATOM       XC          
+ Si      2           
+ ---------------------------------------------------------
+ Initial plane wave basis and FFT box
+ ---------------------------------------------------------
+ DONE(0.169926   SEC) : INIT PLANEWAVE
+ DONE(0.17137    SEC) : LOCAL POTENTIAL
+ DONE(0.183837   SEC) : NON-LOCAL POTENTIAL
+ MEMORY FOR PSI (MB)  : 0.466553
+ DONE(0.195448   SEC) : INIT BASIS
+
+ ================================================================
+ SELF-CONSISTENT: 
+ ================================================================
+ START CHARGE      : atomic
+ DONE(0.256495   SEC) : INIT SCF
+ ITER       ETOT/eV          EDIFF/eV         DRHO     TIME/s
+ CG1     -2.15457234e+02   0.00000000e+00   6.8569e-02   0.56
+ CG2     -2.15503372e+02  -4.61371898e-02   1.8978e-03   0.20
+ CG3     -2.15505536e+02  -2.16417006e-03   2.1861e-05   0.25
+ CG4     -2.15505697e+02  -1.60845184e-04   6.0180e-07   0.27
+ CG5     -2.15505698e+02  -1.75455021e-06   1.4861e-08   0.27
+
+TIME STATISTICS
+---------------------------------------------------------------
+  CLASS_NAME         NAME        TIME/s  CALLS   AVG/s  PER/%  
+---------------------------------------------------------------
+               total             1.80   17       0.11   100.00 
+ Driver        atomic_world      1.80   1        1.80   100.00 
+ Driver        reading           0.02   1        0.02   1.09   
+ Symmetry      analy_sys         0.03   1        0.03   1.57   
+ Relax_Driver  relax_driver      1.60   1        1.60   89.13  
+ ESolver_KS    runner            1.60   1        1.60   89.12  
+ ESolver_KS_PW before_scf        0.06   1        0.06   3.39   
+ PSIInit       initialize_psi    0.05   1        0.05   2.76   
+ DiagoAssist   diag_subspace     0.23   40       0.01   12.71  
+ Operator      hPsi              1.29   2358     0.00   71.56  
+ Operator      veff_pw           1.23   2358     0.00   68.41  
+ PW_Basis_K    recip2real        0.73   3550     0.00   40.61  
+ PW_Basis_K    real2recip        0.61   2878     0.00   33.63  
+ Operator      nonlocal_pw       0.05   2358     0.00   2.64   
+ ESolver_KS_PW hamilt2rho_single 1.53   6        0.25   84.82  
+ HSolverPW     solve             1.51   6        0.25   83.98  
+ HSolverPW     solve_psik        1.39   48       0.03   77.01  
+ DiagoCG       diag_once         1.20   48       0.03   66.80  
+ ElecStatePW   psiToRho          0.12   6        0.02   6.78   
+---------------------------------------------------------------
+
+
+ START  Time  : Fri Sep 26 11:10:34 2025
+ FINISH Time  : Fri Sep 26 11:10:35 2025
+ TOTAL  Time  : 1
+ SEE INFORMATION IN : OUT.cg/

examples/02_scf/pw_Si2/cg2.out

@@ -0,0 +1,81 @@
+
+                              ABACUS v3.9.0.15
+
+               Atomic-orbital Based Ab-initio Computation at UStc                    
+
+                     Website: http://abacus.ustc.edu.cn/                             
+               Documentation: https://abacus.deepmodeling.com/                       
+                  Repository: https://github.com/abacusmodeling/abacus-develop       
+                              https://github.com/deepmodeling/abacus-develop         
+                      Commit: 860ce0f38 (Thu Sep 25 18:15:52 2025 +0800)
+
+ Sun Sep 28 00:08:09 2025
+ MAKE THE DIR         : OUT.cg_new/
+ RUNNING WITH DEVICE  : CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz (x2)
+WARNING: some of potential function is set to zero cause of less than 1e-30.
+ UNIFORM GRID DIM     : 36 * 36 * 36
+ UNIFORM GRID DIM(BIG): 36 * 36 * 36
+ DONE(0.0437151  SEC) : SETUP UNITCELL
+ DONE(0.0692912  SEC) : SYMMETRY
+ DONE(0.14622    SEC) : INIT K-POINTS
+ ---------------------------------------------------------
+ Self-consistent calculations for electrons
+ ---------------------------------------------------------
+ SPIN    KPOINTS         PROCESSORS  THREADS     
+ 1       8               1           4           
+ ---------------------------------------------------------
+ Use plane wave basis
+ ---------------------------------------------------------
+ ELEMENT NATOM       XC          
+ Si      2           
+ ---------------------------------------------------------
+ Initial plane wave basis and FFT box
+ ---------------------------------------------------------
+ DONE(0.152698   SEC) : INIT PLANEWAVE
+ DONE(0.156751   SEC) : LOCAL POTENTIAL
+ DONE(0.167649   SEC) : NON-LOCAL POTENTIAL
+ MEMORY FOR PSI (MB)  : 3.62305
+ DONE(0.178299   SEC) : INIT BASIS
+
+ ================================================================
+ SELF-CONSISTENT: 
+ ================================================================
+ START CHARGE      : atomic
+ DONE(0.668712   SEC) : INIT SCF
+ ITER       ETOT/eV          EDIFF/eV         DRHO     TIME/s
+ CG1     -2.15455418e+02   0.00000000e+00   6.8509e-02   4.59
+ CG2     -2.15503134e+02  -4.77161657e-02   1.9163e-03   1.70
+ CG3     -2.15505578e+02  -2.44356181e-03   2.1974e-05   2.23
+ CG4     -2.15505696e+02  -1.18765650e-04   4.7574e-07   2.42
+ CG5     -2.15505698e+02  -2.05020468e-06   2.2014e-08   2.37
+
+TIME STATISTICS
+-----------------------------------------------------------------
+   CLASS_NAME          NAME        TIME/s  CALLS   AVG/s  PER/%  
+-----------------------------------------------------------------
+                 total             13.99  17       0.82   100.00 
+ Driver          atomic_world      13.99  1        13.99  100.00 
+ Relax_Driver    relax_driver      13.81  1        13.81  98.72  
+ ESolver_KS      runner            13.81  1        13.81  98.72  
+ ESolver_KS_PW   before_scf        0.49   1        0.49   3.51   
+ PSIInit         initialize_psi    0.46   1        0.46   3.30   
+ DiagoIterAssist diag_subspace     4.02   20       0.20   28.73  
+ Operator        hPsi              11.54  2339     0.00   82.52  
+ Operator        veff_pw           10.88  2339     0.00   77.81  
+ PW_Basis_K      recip2real        6.73   3531     0.00   48.12  
+ PW_Basis_K      real2recip        5.23   2859     0.00   37.40  
+ Operator        nonlocal_pw       0.60   2339     0.00   4.26   
+ Nonlocal        add_nonlocal_pp   0.48   2339     0.00   3.45   
+ DiagoAssist     diag_subspace     4.01   20       0.20   28.70  
+ ESolver_KS_PW   hamilt2rho_single 13.20  6        2.20   94.39  
+ HSolverPW       solve             13.15  6        2.19   94.00  
+ HSolverPW       solve_psik        11.85  48       0.25   84.69  
+ DiagoCG         diag_once         10.11  48       0.21   72.25  
+ ElecStatePW     psiToRho          1.27   6        0.21   9.10   
+-----------------------------------------------------------------
+
+
+ START  Time  : Sun Sep 28 00:08:09 2025
+ FINISH Time  : Sun Sep 28 00:08:23 2025
+ TOTAL  Time  : 14
+ SEE INFORMATION IN : OUT.cg_new/