Commit 1b356036 authored by Robin Hilgers's avatar Robin Hilgers

Cosmetics

parent e9baed75
......@@ -50,14 +50,10 @@ SUBROUTINE initRelax(noco,nococonv,atoms,input,vacuum,sphhar,stars,sym,oneD,cell
ALLOCATE(nococonv%betaRlx(atoms%ntype))
nococonv%betaRlx=noco%beta_inp
END IF
! Rotates cdn by given noco angles in first iteration. WARNING: If you want to continue/restart a calculation with MT relaxation set noco angles to 0!
CALL flipcdn(atoms,input,vacuum,sphhar,stars,sym,noco,oneD,cell,zeros,noco%beta_inp,den)
CALL flipcdn(atoms,input,vacuum,sphhar,stars,sym,noco,oneD,cell,noco%alph_inp,zeros,den)
!Setting angles to zero since we want our spinQ Axis to remain the same when writing out the density.
nococonv%alph=zeros
nococonv%beta=zeros
CALL flipcdn(atoms,input,vacuum,sphhar,stars,sym,noco,oneD,cell,zeros,noco%beta_inp,den)
CALL flipcdn(atoms,input,vacuum,sphhar,stars,sym,noco,oneD,cell,noco%alph_inp,zeros,den)
nococonv%alph=zeros
nococonv%beta=zeros
......@@ -268,8 +264,6 @@ SUBROUTINE toGlobalRelax(noco,nococonv,vacuum,sphhar,stars&
zeros(:)=0.0
! Backwards rotation so SQA and magnetization don't align anymore. This is needed since you otherwise run into issues in the mixing since you mix cdn's which have been rotated
! in different directions.
CAlL flipcdn(atoms,input,vacuum,sphhar,stars,sym,noco,oneD,cell,zeros,nococonv%beta,inDen)
CALL flipcdn(atoms,input,vacuum,sphhar,stars,sym,noco,oneD,cell,nococonv%alph,zeros,inDen)
IF (present(den)) THEN
......@@ -277,10 +271,10 @@ SUBROUTINE toGlobalRelax(noco,nococonv,vacuum,sphhar,stars&
CALL flipcdn(atoms,input,vacuum,sphhar,stars,sym,noco,oneD,cell,nococonv%alph,zeros,den)
END IF
! Nococonv is zero now since rotation has been reverted.
nococonv%alphPrev=nococonv%alph
nococonv%betaPrev=nococonv%beta
nococonv%alph=zeros
nococonv%beta=zeros
nococonv%alphPrev=nococonv%alph
nococonv%betaPrev=nococonv%beta
nococonv%alph=zeros
nococonv%beta=zeros
END SUBROUTINE toGlobalRelax
......
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