Refactor&Feature: templatize ESolver_KS_LCAO , unify ops/opsd, psi/psid; real-valued Davidson#3037
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denghuilu merged 15 commits intodeepmodeling:developfrom Oct 11, 2023
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maki49
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ESolver_KS_LCAO and unify ops/opsd, psi/psidESolver_KS_LCAO , unify ops/opsd, psi/psid; double-Davidson
maki49
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ESolver_KS_LCAO , unify ops/opsd, psi/psid; double-DavidsonESolver_KS_LCAO , unify ops/opsd, psi/psid; real-valued Davidson
dyzheng
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Oct 8, 2023
dyzheng
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dyzheng
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Oct 9, 2023
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please solve the conflicts.
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Please solve conflicts again due to #2998 |
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Refactor
fix #2951 (achieving the final goal)
Thanks for the previous refactor by @denghuilu and @dyzheng. Now it's much more convenient for me to implement a new ESolver.
Feature (based on the refactor)
support real(double)-DiagoDavid for #2460 , by refactoring some math kernels (including CUDA and HIP) in module_hsolver, and templatizing some tool-funcs