Commit aba00ac0 authored by Robin Hilgers's avatar Robin Hilgers

flipcdn.f90 ready for testing.

parent 1e50a7b9
......@@ -90,14 +90,14 @@ SUBROUTINE flipcdn(atoms,input,vacuum,sphhar,stars,sym,noco,oneD,cell)
den%mt(j,lh,itype,input%jspins) = rhodummyR
ELSE
!Since in non-noco case the den-matrices are only initialized with two diagonal components we cannot perform flips where off-diagonal elements arise in non-noco case => Only rotations by theta=Pi/2 are allowed.
CALL judft_error("l_mtNocoPot=F in combination with spin flips different from flipSpinTheta=Pi, flipSpinPhi=0 is meaningless",&
CALL judft_error("l_mtNocoPot=F in combination with spin flips different from flipSpinTheta=Pi and flipSpinPhi=0 is currently not supported.",&
calledby="flipcdn")
END IF
END IF
END DO
END DO
ELSE IF (l_flip(itype).AND.atoms%flipSpinScale(itype)) THEN
IF((atoms%flipSpinTheta(itype).NE.(pimach()) .OR.atoms%flipSpinPhi(itype).NE.0.0)) CALL judft_error("Spinscaling in combination with flipSpin is currently only implemented using flipSpinTheta=Pi and flipSpinPhi=0.0",calledby="flipcdn")
IF((atoms%flipSpinTheta(itype).NE.(pimach()) .OR.atoms%flipSpinPhi(itype).NE.0.0)) CALL judft_error("Spinscaling in combination with flipSpin is currently only implemented using flipSpinTheta=Pi and flipSpinPhi=0.0.",calledby="flipcdn")
DO lh = 0,sphhar%nlh(atoms%ntypsy(na))
DO j = 1,atoms%jri(itype)
rhodummy = den%mt(j,lh,itype,1) + den%mt(j,lh,itype,input%jspins)
......@@ -139,7 +139,7 @@ SUBROUTINE flipcdn(atoms,input,vacuum,sphhar,stars,sym,noco,oneD,cell)
den%mmpMat(m,mp,i_u,input%jspins) = rhodummyR
ELSE
!Since in non-noco case the den-matrices are only initialized with two diagonal components we cannot perform flips where off-diagonal elements arise in non-noco case => Only rotations by Pi degrees are allowed.
CALL judft_error("l_mtNocoPot=F in combination with spin flips different from flipSpinTheta=Pi, flipSpinPhi=0 is meaningless",&
CALL judft_error("l_mtNocoPot=F in combination with spin flips different from flipSpinTheta=Pi, flipSpinPhi=0 is currently not supported.",&
calledby="flipcdn")
END IF
END IF
......
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