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Commit aa60dbcd authored by Philipp Rüssmann's avatar Philipp Rüssmann
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Fix Hybrid compilation mode and comment out test writeouts

parent 2040ee93
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......@@ -381,6 +381,7 @@ target_link_libraries(kkr.x lib_kkrhost)
if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
target_link_libraries(kkr.x ${lapackblas_libraries})
endif()
target_link_libraries(kkr.x "${ompflags}")
if(ENABLE_BdG)
# for wf testing (BdG)
......
......@@ -971,29 +971,29 @@ contains
allocate (rhonewtemp(irws,lmpotd), stat=i_stat)
call memocc(i_stat, product(shape(rhonewtemp))*kind(rhonewtemp), 'RHONEWTEMP', 'RHOVALNEW')
open (131,file='rho2',form='formatted')
write(131,fmt='(A,I8)') '# ',irmdnew
do jspin = 1, nspin/(nspin-korbit)*(1+korbit)
do lm1 = 1, lmpotd
rsum = 0.0d0
do ir = 1, irmdnew
rsum = rsum + abs(aimag(rho2nsc(ir, lm1, jspin)))
end do
if(rsum.gt.1.d-10) then
write(131,fmt='(A,I8)') '# ',lm1
do ir = 1, irmdnew
if(abs(thetasnew(ir,1)).gt.1.d-6) then
write(131,*) rnew(ir),aimag(rho2nsc(ir, lm1, jspin))/rnew(ir)**2,aimag(rho2nsc(ir, lm1, jspin))/rnew(ir)**2*thetasnew(ir,1)
else
write(131,*) rnew(ir),aimag(rho2nsc(ir, lm1, jspin))/rnew(ir)**2,aimag(rho2nsc(ir, lm1, jspin))/rnew(ir)**2*3.544907701811032d0
end if
end do
end if
end do
end do
lm1 =999999
write(131,fmt='(A,I8)') '# ',lm1
close (131)
!open (131,file='rho2',form='formatted')
!write(131,fmt='(A,I8)') '# ',irmdnew
!do jspin = 1, nspin/(nspin-korbit)*(1+korbit)
! do lm1 = 1, lmpotd
! rsum = 0.0d0
! do ir = 1, irmdnew
! rsum = rsum + abs(aimag(rho2nsc(ir, lm1, jspin)))
! end do
! if(rsum.gt.1.d-10) then
! write(131,fmt='(A,I8)') '# ',lm1
! do ir = 1, irmdnew
! if(abs(thetasnew(ir,1)).gt.1.d-6) then
! write(131,*) rnew(ir),aimag(rho2nsc(ir, lm1, jspin))/rnew(ir)**2,aimag(rho2nsc(ir, lm1, jspin))/rnew(ir)**2*thetasnew(ir,1)
! else
! write(131,*) rnew(ir),aimag(rho2nsc(ir, lm1, jspin))/rnew(ir)**2,aimag(rho2nsc(ir, lm1, jspin))/rnew(ir)**2*3.544907701811032d0
! end if
! end do
! end if
! end do
!end do
!lm1 =999999
!write(131,fmt='(A,I8)') '# ',lm1
!close (131)
do jspin = 1, nspin/(nspin-korbit)*(1+korbit)
rhotemp = czero
......
......@@ -306,7 +306,7 @@ contains
end do
end if
write(6,*) 'dllpmax',dllpmax,'iter_beta',iter_beta
!write(6,*) 'dllpmax',dllpmax,'iter_beta',iter_beta
end do ! niter_beta
......
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