Commit 50644063 authored by Gregor Michalicek's avatar Gregor Michalicek

Enabled LDA+U with inp.xml file.

It is tested with the Yb example from the homepage.
parent bdae1cdf
......@@ -1743,6 +1743,28 @@ SUBROUTINE r_inpXML(&
END DO
END DO
! Check lda+u stuff (from inped)
atoms%n_u = 0
DO iType = 1,atoms%ntype
IF (atoms%lda_u(iType)%l.GE.0) THEN
atoms%n_u = atoms%n_u + 1
IF (atoms%nlo(iType).GE.1) THEN
DO iLLO = 1, atoms%nlo(iType)
IF ((abs(atoms%llo(iLLO,iType)).EQ.atoms%lda_u(iType)%l).AND.&
.NOT.atoms%l_dulo(iLLO,iType)) THEN
WRITE (*,*) 'LO and LDA+U for same l not implemented'
END IF
END DO
END IF
END IF
END DO
IF (atoms%n_u.GT.0) THEN
IF (input%secvar) CALL juDFT_error("LDA+U and sevcar not implemented",calledby ="r_inpXML")
IF (input%isec1<input%itmax) CALL juDFT_error("LDA+U and Wu not implemented",calledby ="r_inpXML")
IF (noco%l_mperp) CALL juDFT_error("LDA+U and l_mperp not implemented",calledby ="r_inpXML")
END IF
! Calculate missing kpts parameters
WRITE(*,*) 'Post processing of input: k-points'
......
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