Commit e7ba46c
dyzheng
Revert: erroneous PW sigma_y sign fix was wrong
PW kernel uses different 2x2 matrix layout from LCAO:
kernel: ps(up)=coeff[0]*becp(up)+coeff[2]*becp(dn)
ps(dn)=coeff[1]*becp(up)+coeff[3]*becp(dn)
So: coeff[2]=H_DS[up,dn], coeff[1]=H_DS[dn,up]
LCAO: coeff[1]=H_DS[up,dn], coeff[2]=H_DS[dn,up]
The indices are SWAPPED. Old PW code was already correct.
Reverting to original convention:
coeff[1]=(+lambda_y), coeff[2]=(-lambda_y)1 parent 9ba3829 commit e7ba46c
3 files changed
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