Commit e38c9228 authored by Daniel Wortmann's avatar Daniel Wortmann

Bugfix in dimensioning of LAPW

parent c00a27c3
...@@ -89,16 +89,16 @@ CONTAINS ...@@ -89,16 +89,16 @@ CONTAINS
nv = 0 nv = 0
nv2 = 0 nv2 = 0
DO j1 = -mk1,mk1 DO j1 = -mk1,mk1
s(1) = bkpt(1) + j1 + (2*ispin - 3)/2.0*noco%qss(1) s(1) = bkpt(1) + j1 + (2*ispin - 3)/2.0*qss(1)
DO j2 = -mk2,mk2 DO j2 = -mk2,mk2
s(2) = bkpt(2) + j2 + (2*ispin - 3)/2.0*noco%qss(2) s(2) = bkpt(2) + j2 + (2*ispin - 3)/2.0*qss(2)
!---> nv2 for films !---> nv2 for films
s(3) = 0.0 s(3) = 0.0
!r2 = dotirp(s,s,cell%bbmat) !r2 = dotirp(s,s,cell%bbmat)
r2 = dot_product(matmul(s,cell%bbmat),s) r2 = dot_product(matmul(s,cell%bbmat),s)
IF (r2.LE.rk2) nv2 = nv2 + 1 IF (r2.LE.rk2) nv2 = nv2 + 1
DO j3 = -mk3,mk3 DO j3 = -mk3,mk3
s(3) = bkpt(3) + j3 + (2*ispin - 3)/2.0*noco%qss(3) s(3) = bkpt(3) + j3 + (2*ispin - 3)/2.0*qss(3)
!r2 = dotirp(s,s,cell%bbmat) !r2 = dotirp(s,s,cell%bbmat)
r2 = dot_product(matmul(s,cell%bbmat),s) r2 = dot_product(matmul(s,cell%bbmat),s)
IF (r2.LE.rk2) THEN IF (r2.LE.rk2) THEN
...@@ -113,7 +113,7 @@ CONTAINS ...@@ -113,7 +113,7 @@ CONTAINS
s(1) = 0.0 s(1) = 0.0
s(2) = 0.0 s(2) = 0.0
DO j3 = -mk3,mk3 DO j3 = -mk3,mk3
s(3) = bkpt(3) + j3 + (2*ispin - 3)/2.0*noco%qss(3) s(3) = bkpt(3) + j3 + (2*ispin - 3)/2.0*qss(3)
!r2 = dotirp(s,s,cell%bbmat) !r2 = dotirp(s,s,cell%bbmat)
r2 = dot_product(matmul(s,cell%bbmat),s) r2 = dot_product(matmul(s,cell%bbmat),s)
......
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