Commit b04af6c5 authored by S.Rost's avatar S.Rost

errors corrected and temporary outpu deleted in types_lapw for kpoints outside of first BZ

parent 5fb890d3
......@@ -206,6 +206,7 @@ CONTAINS
END IF
END IF
! write(345,'(3I6)') lapw%gvec(:,:,jsp)
! write (*,*)results%ef
DO i=1,zMat%matsize2
IF (method_rubel) THEN
DO j=1,lapw%nv(jsp)
......
......@@ -72,12 +72,6 @@ CONTAINS
addX = abs(NINT((lapw%bkpt(1)+ (2*ispin - 3)/2.0*noco%qss(1))/arltv1))
addY = abs(NINT((lapw%bkpt(2)+ (2*ispin - 3)/2.0*noco%qss(2))/arltv2))
addZ = abs(NINT((lapw%bkpt(3)+ (2*ispin - 3)/2.0*noco%qss(3))/arltv3))
! addX = 0
! addY = 0
! addZ = 0
write(*,*) 'addX',addX,'addY',addY,'addZ',addZ
mk1 = int(input%rkmax/arltv1)+2
mk2 = int(input%rkmax/arltv2)+2
mk3 = int(input%rkmax/arltv3)+2
......@@ -94,9 +88,6 @@ write(*,*) 'addX',addX,'addY',addY,'addZ',addZ
DO j1 = -mk1-addX,mk1+addX
DO j2 = -mk2-addY,mk2+addY
DO j3 = -mk3-addZ,mk3+addZ
! DO j1 = -mk1,mk1
! DO j2 = -mk2,mk2
! DO j3 = -mk3,mk3
s = lapw%bkpt + (/j1,j2,j3/) + (2*ispin - 3)/2.0*noco%qss
r2 = dot_PRODUCT(MATMUL(s,cell%bbmat),s)
IF (r2.LE.rk2) nv = nv + 1
......@@ -189,11 +180,7 @@ write(*,*) 'addX',addX,'addY',addY,'addZ',addZ
! (add 1+1 due to integer rounding, strange k_vector in BZ)
addX = abs(NINT((lapw%bkpt(1)+ (2*ispin - 3)/2.0*noco%qss(1))/arltv1))
addY = abs(NINT((lapw%bkpt(2)+ (2*ispin - 3)/2.0*noco%qss(2))/arltv2))
addZ = abs(NINT((lapw%bkpt(3)+ (2*ispin - 3)/2.0*noco%qss(3))/arltv3))
! addX = 0
! addY = 0
! addZ = 0
addZ = abs(NINT((lapw%bkpt(3)+ (2*ispin - 3)/2.0*noco%qss(3))/arltv3))
mk1 = int( input%rkmax/arltv1 )+4
mk2 = int( input%rkmax/arltv2 )+4
mk3 = int( input%rkmax/arltv3 )+4
......@@ -206,9 +193,6 @@ write(*,*) 'addX',addX,'addY',addY,'addZ',addZ
DO j1 = -mk1-addX,mk1+addX
DO j2 = -mk2-addY,mk2+addY
DO j3 = -mk3-addZ,mk3+addZ
! DO j1 = -mk1,mk1
! DO j2 = -mk2,mk2
! DO j3 = -mk3,mk3
s=lapw%bkpt+(/j1,j2,j3/)+(2*ispin - 3)/2.0*noco%qss
sq = lapw%bkpt+ (/j1,j2,j3/)
r2 = dot_PRODUCT(s,MATMUL(s,cell%bbmat))
......
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