Comments (4)
Qianruipku
commented on August 23, 2024
#127 src_pw can compile pw module solely.
#133
#171 src_pw can be compiled without mpi
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ddhhss
commented on August 23, 2024
#297 add hpsi function, add_nonlocal function and fix bugs of FFT.
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mohanchen
commented on August 23, 2024
#297 add hpsi function, add_nonlocal function and fix bugs of FFT.
Excellent, qianrui and I will help to reorganize the code structures regarding the GPU code for pw.
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mohanchen
commented on August 23, 2024
The PW module has been implemented and tested, the results are sufficiently accurate, at least for the tests provided in the module.
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Related Issues (20)
- Too many Compilation Warnings generated in esolver module HOT 1
- Toolchain 2024.2 update
- Build fail with rapidjson when using GCC=14.1.0 HOT 2
- Remove Dependency on Custom Class const_nums
- Feature Request: output wavefunction in binary format
- The force of lcao noncollinear+SOC is incorrect
- unreasonable potential energy surface of NiMnTi by LCAO HOT 1
- Lack of Error Checking of base_device memory operators HOT 1
- Inconsistent Handling of Matrix Blocks in `hpsi_func`
- Output the kinetic energy matrix T(k)
- Binary format of charge density output
- The deviation between finite difference and analysis is large for LCAO stress HOT 2
- More daily tests needed: various methods for Fe2 bulk
- SCF calculations for the Nd₂Fe₁₄B system run successfully in ABACUS 3.6.4, but an error occurs in ABACUS 3.7.3. HOT 2
- sDFT code will be refactored
- dcu test failed at 20240819 HOT 3
- Read pseudopotential error HOT 1
- install abacus error using toolchain with GPU option HOT 7
- The hamilt_pw module has potential for performance optimization on GPUs.
- `scf_ene_thr` is not fully compatible with EXX SCF HOT 4
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