fix: correct Fourier transform sign in k→R density matrix transform#7499
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dyzheng wants to merge 1 commit into
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fix: correct Fourier transform sign in k→R density matrix transform#7499dyzheng wants to merge 1 commit into
dyzheng wants to merge 1 commit into
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The inverse Fourier transform from k-space to real-space density matrix
used e^{+ikR} instead of the correct e^{-ikR} as specified in
nao_lcao_force_stress_derivation.md Section 3.
This caused the stored DMR to be D_{μν}(-R) instead of the required
trace-DM D̄_{μν}(R) = D_{νμ}(-R), leading to incorrect nonlocal
pseudopotential forces for non-collinear (nspin=4) calculations with SOC.
Changes:
- density_matrix.cpp: Fix sign in cal_DMR(), cal_DMR_td(), cal_DMR_full()
from TK(cosp, sinp) to TK(cosp, -sinp)
- dmr_complex.cpp: Fix sign in linear-response cal_DMR() specialization
Verified by Hermiticity check D(R) = D†(-R) at machine precision.
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The inverse Fourier transform from k-space to real-space density matrix used e^{+ikR} instead of the correct e^{-ikR} as specified in nao_lcao_force_stress_derivation.md Section 3.
This caused the stored DMR to be D_{μν}(-R) instead of the required trace-DM D̄_{μν}(R) = D_{νμ}(-R), leading to incorrect nonlocal pseudopotential forces for non-collinear (nspin=4) calculations with SOC.
Changes:
Verified by Hermiticity check D(R) = D†(-R) at machine precision.
Reminder
Linked Issue
Fix #...
Unit Tests and/or Case Tests for my changes
What's changed?
Any changes of core modules? (ignore if not applicable)