wfc
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wfc
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/*******************************************************************************/
/
/ These are the examples of ABACUS program.
/
/*******************************************************************************/
These examples show how to output the wavefunction in G space.
For PW basis:
- set 'out_wfc_pw' to '1'
The wave function is output in a file called 'WAVEFUNC1.txt'
For LCAO basis:
- set 'out_wfc_lcao' to '1'
Several `LOWF_K_#.dat` files will be output in multi-k calculation and
`LOWF_GAMMA_S1.dat` in gamma-only calculation.
For the wave functions in Real Space:
- set 'out_wfc_r' to '1'
The wave function is output in files OUT.${suffix}/wfc_realspace/wfc_realspace_$K_$B,
where $K and $B is the index of k point and band respectively.
Note, it is only used in planewave basis and ienvelope calculation in localized orbitals set