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Add subspace diagonalization for orthogonal input #6558

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8588bb9
diag_mock renamed diag_once and substitute using names for direct tem…
Cstandardlib Sep 27, 2025
7f3c624
Add standard eigensolver using LAPACK in DiagoIterAssist
Cstandardlib Sep 27, 2025
47d4191
Use new subspace func with orthogonal flag
Cstandardlib Sep 27, 2025
a5c7f6c
Use new standard eigensolver for cg restart
Cstandardlib Sep 27, 2025
ca57293
Rename assume_orthogonal to assume_S_orthogonal
Cstandardlib Sep 27, 2025
509db9d
Improve readability
Cstandardlib Sep 27, 2025
ea72e17
Update relevant cg tests
Cstandardlib Sep 27, 2025
e29b297
Update pyabacus cg
Cstandardlib Sep 27, 2025
68cb1e7
Update relevant hsolver tests
Cstandardlib Sep 27, 2025
d256bba
Rename func and parameters concisely
Cstandardlib Sep 29, 2025
acfbdc1
Use short name LAPACK style
Cstandardlib Sep 29, 2025
83adf4e
Improve readability
Cstandardlib Sep 27, 2025
e58d235
Rename func and parameters concisely
Cstandardlib Sep 29, 2025
ea63c5d
Merge
Cstandardlib Sep 30, 2025
eb12741
Update pyabacus readme
Cstandardlib Sep 30, 2025
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1 change: 1 addition & 0 deletions Testing/Temporary/CTestCostData.txt
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---
Empty file added blas-test.md
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1 change: 1 addition & 0 deletions deps/LibComm
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Submodule LibComm added at ec9845
1 change: 1 addition & 0 deletions deps/LibRI
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Submodule LibRI added at 553c91
65 changes: 65 additions & 0 deletions examples/02_scf/lcao_Cu/scf.output
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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
129 changes: 129 additions & 0 deletions examples/02_scf/pw_Si2/cg-ntry.out
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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/
81 changes: 81 additions & 0 deletions examples/02_scf/pw_Si2/cg.out
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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/
81 changes: 81 additions & 0 deletions examples/02_scf/pw_Si2/cg2.out
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Original file line number Diff line number Diff line change
@@ -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/
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