spin component y in .spn output might be wrong

Chengcheng-Xiao / VASP2WAN90_v2_fix

An updated version of the VASP2WANNIER90v2 interface

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Closed lyglst closed 3 years ago

lyglst commented 3 years ago

in the .patch file line 1446 we have:

CALL ECCP_NL_SPN(LMDIM,LMMAXC,CMPLX(0._q,1.q,q),CQIJ(1,1,NI,1+1+2*1),W2%CPROJ(NPRO+1),W1%CPROJ(NPRO+1),CNLy)

Should that be:

CALL ECCP_NL_SPN(LMDIM,LMMAXC,CMPLX(0._q,1.q,q),CQIJ(1,1,NI,1+1+2*0),W2%CPROJ(NPRO+1),W1%CPROJ(NPRO+1),CNLy)

Just to be consistent with the Pauli matricies.

Chengcheng-Xiao commented 3 years ago

Yes, you are right! Good riddance for finding this typo, I'll fix this in a minute!

Chengcheng-Xiao commented 3 years ago

Fixed in 6496bd32f0607daf86dae2d51566d80b84944e12.