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Update output formats, prepare for ABACUS 3.11 version

…lec, he/she should first turn on out_freq_ion
@mohanchen mohanchen added Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0 labels Sep 22, 2025
@mohanchen mohanchen merged commit 073f7dc into deepmodeling:develop Sep 23, 2025
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kluonj pushed a commit to kluonj/abacus-develop that referenced this pull request Sep 28, 2025
…6522)

* add iter and itep into the output wave function file name in pw basis, change out_interval to out_freq_ion

* fix bugs, default value of out_freq_ion is 0, if one needs out_freq_elec, he/she should first turn on out_freq_ion

* fix bug in read_input_ptest

* fix bug in read_input_item_test.cpp

* read_wfc

* update output file names of command out_wfc_pw

* update description for out_wfc_pw

* add inp into lcao_after_scf

* update out_chg and out_pot

* update elf

* chagne eigs1.txt to eig.txt, change eig.txt to eig_occ.txt

* update output of pw documents

* update output of pw basis set

* update dos and eig and eig_occ to adapt to g index

* fix bugs in pw outputs

* change chgs1 to chg

* update file names and fix small bugs

* out_dos update

* update and fix band.txt

* fix bug

* update catch_properties, can deal with nspin=2 case to print wave function in pw basis

* fix bug in 072_PW_ELF

* fix 054 056 057 examples in 01_PW

* fix 01_PW 100

* fix mulliken charge output

* fix bugs in 02_NAO_Gamma

* fix bugs in 03_NAO_multik

* update to fix bugs in 03_NAO_multik

* remove k in hkk1.txt skk1.txt tkk1.txt

* update output formats

* do not output ks_pw dos when performing SDFT calculations

* add parameter in 007_PW_OW_GPU

* update result.ref

* fix some chg files

* delete out_interval in INPUT

* update documents

* update 01_PW/203 example

* update chage step -1

* fix bugs

* fix bug in 23 example

* fix bug

* fix OFDFT example

* fix bug in EXX
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Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0

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