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totally remove the wannier_card
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6 files changed

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docs/advanced/input_files/input-main.md

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@@ -30,7 +30,6 @@
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- [orbital\_dir](#orbital_dir)
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- [read\_file\_dir](#read_file_dir)
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- [restart\_load](#restart_load)
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- [wannier\_card](#wannier_card)
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- [spillage\_outdir](#spillage_outdir)
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- [Plane Wave](#plane-wave-related-variables)
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- [ecutwfc](#ecutwfc)
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If EXX(exact exchange) is calculated (i.e. *[dft_fuctional](#dft_functional)==hse/hf/pbe0/scan0* or *[rpa](#rpa)==True*), the Hexx(R) files in the same folder for each processor will also be read.
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- **Default**: False
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### wannier_card
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- **Type**: String
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- **Availability**: Using ABACUS with Wannier90.
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- **Description**: The name of the input file related to Wannier90.
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- **Default**: "none"
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### spillage_outdir
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- **Type**: String

source/source_io/test/support/INPUT

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mem_saver 0 #Only for nscf calculations. if set to 1, then a memory saving technique will be used for many k point calculations.
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diago_proc 4 #the number of procs used to do diagonalization
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nbspline -1 #the order of B-spline basis
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wannier_card none #input card for wannier functions
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soc_lambda 1 #The fraction of SOC based on scalar relativity (SR) of the pseudopotential
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cal_force 0 #if calculate the force at the end of the electronic iteration
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out_freq_ion 0 #the frequency ( >= 0 ) of ionic step to output charge density and wavefunction. 0: output only when ion steps are finished

tools/SIAB/Generate_Orbital_AllInOne.sh

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@@ -612,7 +612,6 @@ suffix $element-$rcut-$BL
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stru_file $name.stru
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pseudo_dir $Pseudo_dir
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kpoint_file KPOINTS
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wannier_card INPUTw
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calculation scf
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ntype 1
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nspin 1

tools/SIAB/PyTorchGradient/example_opt_lcao_bash/generate_orbital_mixstru.sh

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@@ -504,7 +504,6 @@ latname $element-$rcut-$BL
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stru_file $name.stru
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pseudo_dir $pseudo_dir
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kpoint_file KPOINTS
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wannier_card INPUTw
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calculation scf
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ntype 1
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nspin 1

tools/SIAB/PyTorchGradient/example_opt_lcao_bash/print_file.py

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file.write(textwrap.dedent(f"""\
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INPUT_PARAMETERS
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pseudo_dir {info["input"]["pseudo_dir"]}
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wannier_card INPUTw
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calculation scf
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ntype 1
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nspin 1

tools/opt_lcao_bash/print_file.py

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file.write(textwrap.dedent(f"""\
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INPUT_PARAMETERS
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pseudo_dir {info["input"]["pseudo_dir"]}
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wannier_card INPUTw
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calculation scf
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ntype 1
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nspin 1

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