Fix: Output a warning when the lattice vector is left-handed. #5855
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mohanchen
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During testing, I noticed many cases use left-handed lattice vectors, and users might be relying on this as well. If the program quits due to a left-handed system, it could disrupt otherwise valid calculations. |
…n_Si2_npsin2, 120_PW_KP_MD_NPT, 170_PW_MD_2O, and mulliken.txt.ref of 211_NO_S2_nupdown0
…olume to positive and continue, similar to QE's approach.
sunliang98
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mohanchen
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Jan 18, 2025
Fisherd99
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Mar 31, 2025
…deling#5855) * Fix: Warning Quit when the lattice vector is left-handed. * Test: Change the left-handed lattice vectors in integrate tests and examples to right-handed. * Test: Change the left-handed lattice vectors in integrate tests to right-handed * Test: Update several integrate tests again * Test: Update the result.ref of 108_PW_RE, 111_PW_elec_add, 116_PW_scan_Si2_npsin2, 120_PW_KP_MD_NPT, 170_PW_MD_2O, and mulliken.txt.ref of 211_NO_S2_nupdown0 * Refactor: Issue a warning but not terminating the program, turn the volume to positive and continue, similar to QE's approach.
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Linked Issue
Fix #4844
Unit Tests and/or Case Tests for my changes
What's changed?
Any changes of core modules? (ignore if not applicable)