add in new contributions of deepks

Sync ddot_real branch

adjust logic of calling cal_mag

Add exx when istep > 0

add <psi|r|beta> function

* Refactor vnl_pw, step 1: extract getvnl into vnl_pw_getvnl.cpp

- Move getvnl<FPTYPE, Device> template body + 4 explicit
  instantiations (CPU/GPU float/double) from vnl_pw.cpp
  to new file vnl_pw_getvnl.cpp (~165 lines)
- Update CMakeLists.txt and Makefile.Objects accordingly
- vnl_pw.cpp reduced from 1797 to 1641 lines

Verification:
  cd build_max_para_test && make -j 30
  => build passed, no undefined reference

* Style: split multi-variable declarations in vnl_pw_getvnl.cpp

- One variable per line for better readability and maintainability
- Rename pointer variables: _tab -> tab_ptr, _indv -> indv_ptr,
  _nhtol -> nhtol_ptr, _nhtolm -> nhtolm_ptr
  (avoid leading underscore, use _ptr suffix)

Verification:
  cd build_max_para_test && make -j 30
  => build passed

* Doc: add one-variable-per-line rule to AGENTS.md

Rule #8 in Required Baseline: declare one variable per line;
do not use comma-separated declarations.

This improves readability, makes diffs cleaner, and helps
debugging with single-step execution.

* Refactor: replace new/delete with std::vector in vnl_pw_getvnl.cpp

- Replace int* h_atom_nh/na/nb with std::vector<int>
- Replace ModuleBase::Vector3<double>* _gk with std::vector<Vector3>
- Use .data() to get raw pointer for GPU sync operations
- Remove all delete[] calls (RAII handles cleanup automatically)

Benefits:
- Exception safety (no memory leak if exception thrown)
- Cleaner code (no manual memory management)
- Follows modern C++ best practices

Verification:
  cd build_max_para_test && make -j 30
  => build passed

* Doc: add doxygen comments to vnl_pw_getvnl.cpp

- Add file-level @file/@brief documentation
- Add getvnl() function documentation with workflow steps
- Add comment explaining explicit template instantiations

* Step 2: extract qrad/radial_fft_q into vnl_pw_qrad.cpp

- Move compute_qrad(), radial_fft_q() (CPU matrix version),
  radial_fft_q<FPTYPE,Device>() (template version), and
  4 explicit template instantiations to vnl_pw_qrad.cpp
- Replace new[]/delete[] with std::vector in compute_qrad()
- Add doxygen comments for all functions
- Update CMakeLists.txt and Makefile.Objects

Verification:
  cd build_max_para_test && make -j 30
  => build passed

* Step 3: extract cal_effective_D/newq/newd_* into vnl_pw_deeq.cpp

- Move cal_effective_D(), newq(), newd_so(), newd_nc() to vnl_pw_deeq.cpp
- Replace new[]/delete[] qnorm with std::vector in newq()
- Add doxygen comments for all functions
- Update CMakeLists.txt and Makefile.Objects
- Fix blas_connector.h include path (source_base/module_external/)

Verification:
  cd build_max_para_test && make -j 30
  => build passed

* refactor(pwdft): move LCAO alpha-channel VNL helpers to vnl_pw_alpha.cpp

Step 4 of vnl_pw.cpp split:
- Move Cal_C(), CG(), init_vnl_alpha() into new vnl_pw_alpha.cpp
- Wrap whole file with #ifdef __LCAO
- Drop dead commented-out getvnl_alpha block
- Replace new[]/delete[] with std::vector for jl/aux in init_vnl_alpha
- Sync CMakeLists.txt and Makefile.Objects

Verified: make -j 30 in build_max_para_test passes.

* refactor(pwdft): move init_vnl into vnl_pw_init_vnl.cpp

Step 5 of vnl_pw.cpp split:
- Move init_vnl() into new vnl_pw_init_vnl.cpp
- Replace new[]/delete[] with std::vector for jl/aux inside the tab fill loop
- Sync CMakeLists.txt and Makefile.Objects

Verified: make -j 30 in build_max_para_test passes.

* refactor(pwdft): clean up vnl_pw.cpp after split, drop unused includes

Step 6 of vnl_pw.cpp split (final):
- Keep only ctor/dtor, release_memory(), init(), print_vnl(),
  rescale_vnl() and the get_*_data<T>() template specializations
- Drop now-unused includes (clebsch_gordan, math_integral, math_polyint,
  math_sphbes, math_ylmreal, parallel_reduce, vnl_op, parallel_comm)
- Add file-level doxygen comment describing the new module layout

Verified: make -j 30 in build_max_para_test passes.

* Remove accidentally added empty CONNECT file

The empty CONNECT file was unintentionally added in commit 3b53f58
during the vnl_pw_qrad split. It is not referenced by any code, build
file, or script, so it is safe to delete.

* update format

* refactor(pwdft): replace raw new/delete arrays with std::vector in vl/vnl pseudopotential code

- convert pseudopot_cell_vl local buffers (vloc1d/aux1/aux) and member zp to std::vector
- convert pseudopot_cell_vnl::indv_ijkb0 to std::vector and drop manual delete
- use std::fill/std::copy instead of ZEROS/COPYARRAY helpers on vectors

* update AGENTS.md

* docs: add std::vector conversion guideline to AGENTS.md baseline

* style(pwdft): replace tab indentation with 4 spaces in vl_pw files

* refactor(pw): decouple print_vloc from PARAM and move it out of init_vloc

- print_vloc takes out_element_info and global_out_dir explicitly instead
  of reading PARAM internally
- callers invoke print_vloc right after init_vloc at all four call sites

* refactor(ofdft): cache PARAM.inp.nspin into local const in KEDF_XWM::get_energy

Cache PARAM.inp.nspin into a local const to reduce repeated global
parameter accesses, and add the missing newline at end of file.

---------

Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>