assert(psi_norm>0) error with ks_solver dav

[pxlxingliang]

Describe the bug

I have some cases suffer below error:

Traceback (most recent call last):
  File "/home/input_lbg-471-12232015/tmp/inputs/artifacts/dflow_python_packages/opt/mamba/lib/python3.10/site-packages/dflow/python/utils.py", line 337, in try_to_execute
    output = op_obj.execute(input)
  File "/home/input_lbg-471-12232015/tmp/inputs/artifacts/dflow_python_packages/opt/mamba/lib/python3.10/site-packages/dflow/python/op.py", line 136, in wrapper_exec
    op_out = func(self, op_in)
  File "/home/input_lbg-471-12232015/tmp/inputs/artifacts/dflow_python_packages/opt/mamba/lib/python3.10/site-packages/fpop/run_fp.py", line 170, in execute
    backward_dir_name = self.run_task(backward_dir_name,log_name,backward_list,run_image_config,optional_input)
  File "/home/input_lbg-471-12232015/tmp/inputs/artifacts/dflow_python_packages/opt/mamba/lib/python3.10/site-packages/fpop/abacus.py", line 637, in run_task
    raise TransientError(
dflow.python.python_op_template.TransientError: ('abacus failed\n', 'out msg', '', '\n', 'err msg', "WARNING: Total thread number on this node mismatches with hardware availability. This may cause poor performance.\nInfo: Local MPI proc number: 16,OpenMP thread number: 1,Total thread number: 16,Local thread limit: 32\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\nabacus: /abacus-develop/source/module_hsolver/diago_david.cpp:934: void hsolver::DiagoDavid<>::SchmitOrth(const int &, const int, const int, psi::Psi<T, Device> &, const T *, T *, const int, const int) [T = std::complex<double>, Device = psi::DEVICE_CPU]: Assertion `psi_norm > 0.0' failed.\n", '\n')

V.zip
Cu.zip

Expected behavior

No response

To Reproduce

No response

Environment

No response

Additional Context

No response

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[WHUweiqingzhou]

@haozhihan could you have a look?

[haozhihan]

#3643 FYI

[WHUweiqingzhou]

So, you do not think it is a bug for old dav method?

[haozhihan]

I think, this should be a numerical problem for Schmidt orthogonalization, not a bug for old dav.

Currently, Schmidt orthogonalization is used in both the cg and dav methods of abacus, which leads to this issue.

[pxlxingliang]

More examples that suffer this error.
relaxation.zip

[WHUweiqingzhou]

@mohanchen and @dyzheng,
what is your opinion? Could we just leave this issue as a feature instead of a bug.

[dyzheng]

I think it is not a bug, often caused by accuracy loss for Schmidt orthogonalization method.

[haozhihan]

More examples that suffer this error. relaxation.zip

@pxlxingliang Can you provide related input files instead of just log and OUTPUT?

[pxlxingliang]

More examples that suffer this error. relaxation.zip

@pxlxingliang Can you provide related input files instead of just log and OUTPUT?

Please check the attached file of V inputs
v.zip