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pw2wannier90: Use dot_product instead of zdotc in spin

This commit is contained in:
Jae-Mo Lihm 2021-04-15 16:57:53 +09:00
parent 63ae68d4d4
commit 34d6304be4
1 changed files with 6 additions and 7 deletions
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13
PP/src/pw2wannier90.f90
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@ -2724,7 +2724,6 @@ SUBROUTINE compute_spin
INTEGER :: npw, ik, ikp, ipol, ib, i, m, n
INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, nbt
INTEGER :: ikevc, s, counter
COMPLEX(DP) :: zdotc, phase1
real(DP) :: arg, g_(3)
LOGICAL :: any_uspp
INTEGER :: nn,inn,loop,loop2
@ -2799,14 +2798,14 @@ SUBROUTINE compute_spin
IF (excluded_band(m)) CYCLE !ivo
DO n = 1, m
IF (excluded_band(n)) CYCLE !ivo
counter = counter+1
counter = counter + 1
!
cdum1 = zdotc(npw,evc(1,n),1,evc(npwx+1,m),1)
cdum2 = zdotc(npw,evc(npwx+1,n),1,evc(1,m),1)
cdum1 = dot_product(evc(1:npw, n), evc(npwx+1:npwx+npw, m))
cdum2 = dot_product(evc(npwx+1:npwx+npw, n), evc(1:npw, m))
sigma_x = cdum1 + cdum2
sigma_y = cmplx_i*(cdum2-cdum1)
sigma_z = zdotc(npw,evc(1,n),1,evc(1,m),1) &
- zdotc(npw,evc(npwx+1,n),1,evc(npwx+1,m),1)
sigma_y = cmplx_i * (cdum2 - cdum1)
sigma_z = dot_product(evc(1:npw, n), evc(1:npw, m)) &
- dot_product(evc(npwx+1:npwx+npw, n), evc(npwx+1:npwx+npw, m))
spn(1, counter) = sigma_x
spn(2, counter) = sigma_y
spn(3, counter) = sigma_z