wfc output on GPU failed

[Cstandardlib]

Describe the bug

When trying to output wfc on GPU devices, it failed to print the results.

[dell-Precision-7920-Tower:4070746] *** Process received signal ***
[dell-Precision-7920-Tower:4070746] Signal: Segmentation fault (11)
[dell-Precision-7920-Tower:4070746] Signal code: Address not mapped (1)
[dell-Precision-7920-Tower:4070746] Failing at address: (nil)
[dell-Precision-7920-Tower:4070747] *** Process received signal ***
[dell-Precision-7920-Tower:4070747] Signal: Segmentation fault (11)
[dell-Precision-7920-Tower:4070747] Signal code: Address not mapped (1)
[dell-Precision-7920-Tower:4070747] Failing at address: (nil)
[dell-Precision-7920-Tower:4070747] [ 0] [dell-Precision-7920-Tower:4070746] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7066c4842520]
[dell-Precision-7920-Tower:4070746] *** End of error message ***
/lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x75c5f3242520]
[dell-Precision-7920-Tower:4070747] *** End of error message ***
[dell-Precision-7920-Tower:4070748] *** Process received signal ***
[dell-Precision-7920-Tower:4070748] Signal: Segmentation fault (11)
[dell-Precision-7920-Tower:4070748] Signal code: Address not mapped (1)
[dell-Precision-7920-Tower:4070748] Failing at address: (nil)
[dell-Precision-7920-Tower:4070748] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7373a6242520]
[dell-Precision-7920-Tower:4070748] *** End of error message ***
[dell-Precision-7920-Tower:4070745] *** Process received signal ***
[dell-Precision-7920-Tower:4070745] Signal: Segmentation fault (11)
[dell-Precision-7920-Tower:4070745] Signal code: Address not mapped (1)
[dell-Precision-7920-Tower:4070745] Failing at address: (nil)
[dell-Precision-7920-Tower:4070745] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7a163d842520]
[dell-Precision-7920-Tower:4070745] *** End of error message ***

Expected behavior

Set out_wfc_pw = 1 and it works well, while out_wfc_r =1 would raise the above error.

In source/module_esolver/esolver_ks_pw.cpp:

    //------------------------------------------------------------------
    // 4) transfer data from GPU to CPU in pw basis
    // a question: the wavefunctions have been output, then the data transfer occurs? mohan 20250302
    //------------------------------------------------------------------
    if (this->device == base_device::GpuDevice)
    {
        castmem_2d_d2h_op()(this->psi[0].get_pointer() - this->psi[0].get_psi_bias(),
                            this->kspw_psi[0].get_pointer() - this->kspw_psi[0].get_psi_bias(),
                            this->psi[0].size());
    }

    //------------------------------------------------------------------
    // 3) output wavefunctions in pw basis
    //------------------------------------------------------------------
    if (PARAM.inp.out_wfc_pw == 1 || PARAM.inp.out_wfc_pw == 2)
    {
        std::stringstream ssw;
        ssw << PARAM.globalv.global_out_dir << "WAVEFUNC";
        ModuleIO::write_wfc_pw(ssw.str(), this->psi[0], this->kv, this->pw_wfc);
    }

even when we swap these two parts(copy & output), out_wfc_r still fails to work.

To Reproduce

No response

Environment

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

• Verify the issue is not a duplicate.
• Describe the bug.
• Steps to reproduce.
• Expected behavior.
• Error message.
• Environment details.
• Additional context.
• Assign a priority level (low, medium, high, urgent).
• Assign the issue to a team member.
• Label the issue with relevant tags.
• Identify possible related issues.
• Create a unit test or automated test to reproduce the bug (if applicable).
• Fix the bug.
• Test the fix.
• Update documentation (if necessary).
• Close the issue and inform the reporter (if applicable).

[Cstandardlib]

The problematic code described here has been fixed by #5974.
The new issue is that out_wfc_r will fail to produce GPU output, as described in #5975.