Add options for sorting b vectors #539
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qiaojunfeng
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Jan 23, 2025
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| if ((.not. common_data%kmesh_input%order_b_vectors) .and. & | ||
| common_data%wann_control%use_ss_functional) then | ||
| call set_error_input(error, 'Error: If use_ss_functional is true, & | ||
| order_b_vector must be true. ', common_data%comm) | ||
| return | ||
| endif |
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Probably we need to add this check to the library interface w90_input_setopt as well, i.e. after this line
wannier90/src/library_interface.F90
Line 347 in 93f4abf
But this will duplicate the same code, pinging @JeromeCCP9 maybe you have a better place of organizing these checks?
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In addition, there is a binary file |
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Hi Junfeng! I did that removal in pr #540 |
Co-authored-by: Junfeng Qiao <[email protected]>
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This pull request adds the option of sorting the b vectors. This resolves the issue #538.
The checkpoint files modified to sorted b vector orders in #498 and #533 were restored to the previous b vector order for backward compatibility.
The default value of
order_b_vectorsisfalse. Also, it raises an error if one does not sort the b vectors for Stengel-Spaldin functional or translation invariance.