Commit 566fa3d3 authored by Henning Janssen's avatar Henning Janssen
Browse files

Add switch for excluding non-spherical contributions to orbitals with DFT+U

parent 4ac0cb56
......@@ -98,10 +98,16 @@ CONTAINS
lpl = lp1 + l
! Remove non-spherical components for the orbitals treated with DFT+Hubbard-1
l_remove=.FALSE.
IF(l.EQ.lp.AND.hub1inp%l_nonsphDC) THEN
DO i = atoms%n_u+1, atoms%n_u+atoms%n_hia
IF (atoms%lda_u(i)%atomType.EQ.n.AND.atoms%lda_u(i)%l.EQ.l) l_remove=.TRUE.
END DO
IF(l.EQ.lp.and.atoms%n_u+atoms%n_hia>0) THEN
if (hub1inp%l_nonsphDC) then
DO i = atoms%n_u+1, atoms%n_u+atoms%n_hia
IF (atoms%lda_u(i)%atomType.EQ.n.AND.atoms%lda_u(i)%l.EQ.l) l_remove=.TRUE.
END DO
else if(input%ldauNonsphDC) then
DO i = 1, atoms%n_u
IF (atoms%lda_u(i)%atomType.EQ.n.AND.atoms%lda_u(i)%l.EQ.l) l_remove=.TRUE.
END DO
end if
END IF
! Loop over the required components of the potential: must satisfy
......
......@@ -79,6 +79,7 @@ MODULE m_types_input
REAL :: ldauSpinf=1.0
LOGICAL :: ldauAdjEnpara=.FALSE.
LOGICAL :: ldauSpinoffd=.FALSE.
LOGICAL :: ldauNonsphDC=.FALSE.
LOGICAL :: l_rdmft=.FALSE.
REAL :: rdmftOccEps=0.0
INTEGER :: rdmftStatesBelow=0
......@@ -161,6 +162,7 @@ SUBROUTINE mpi_bc_input(this,mpi_comm,irank)
CALL mpi_bc(this%ldauSpinf,rank,mpi_comm)
CALL mpi_bc(this%ldauAdjEnpara,rank,mpi_comm)
CALL mpi_bc(this%ldauSpinoffd,rank,mpi_comm)
CALL mpi_bc(this%ldauNonsphDC,rank,mpi_comm)
CALL mpi_bc(this%l_rdmft,rank,mpi_comm)
CALL mpi_bc(this%rdmftOccEps,rank,mpi_comm)
CALL mpi_bc(this%rdmftStatesBelow,rank,mpi_comm)
......@@ -352,6 +354,9 @@ SUBROUTINE read_xml_input(this,xml)
IF(xml%versionNumber>=35) THEN
this%ldauSpinoffd = evaluateFirstBoolOnly(xml%GetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_spinoffd'))
ENDIF
IF(xml%versionNumber>=36) THEN
this%ldauNonsphDC = evaluateFirstBoolOnly(xml%GetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_nonsphDC'))
ENDIF
END IF
! Read in RDMFT parameters
xPathA = '/fleurInput/calculationSetup/rdmft'
......
......@@ -758,6 +758,7 @@
<xsd:attribute default="1.00" name="spinf" type="xsd:double" use="optional"/>
<xsd:attribute default="F" name="l_adjEnpara" type="FleurBool" use="optional"/>
<xsd:attribute default="F" name="l_spinoffd" type="FleurBool" use="optional"/>
<xsd:attribute default="F" name="l_nonsphDC" type="FleurBool" use="optional"/>
</xsd:complexType>
<xsd:complexType name="LdaHIAGeneralType">
......
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