Commit f203eed6 authored by Daniel Wortmann's avatar Daniel Wortmann

Some missing initializations and wrong argument passing

parent 726899bc
......@@ -129,11 +129,11 @@ CONTAINS
CALL rhosphnlo(itype,atoms,sphhar,sym,&
usdus%uloulopn(:,:,itype,ispin),usdus%dulon(:,itype,ispin),&
usdus%uulon(:,itype,ispin),enpara%ello0(:,itype,ispin),&
vr(1,itype,ispin),denCoeffs%aclo(:,itype,ispin),denCoeffs%bclo(:,itype,ispin),&
denCoeffs%cclo(:,:,itype,ispin),denCoeffs%acnmt(0,:,:,itype,ispin),&
denCoeffs%bcnmt(0,:,:,itype,ispin),denCoeffs%ccnmt(:,:,:,itype,ispin),&
f(1,1,0,ispin),g(1,1,0,ispin),&
rho(:,0:,itype,ispin),moments%rhoLRes(:,0:,:,itype,ispin),qmtllo)
vr(:,itype,ispin),denCoeffs%aclo(:,itype,ispin),denCoeffs%bclo(:,itype,ispin),&
denCoeffs%cclo(:,:,itype,ispin),denCoeffs%acnmt(0:,:,:,itype,ispin),&
denCoeffs%bcnmt(0:,:,:,itype,ispin),denCoeffs%ccnmt(:,:,:,itype,ispin),&
f(:,:,0:,ispin),g(:,:,0:,ispin),&
rho(:,0:,itype,ispin),moments%rhoLRes(:,0:,0:,itype,ispin),qmtllo)
!---> l-decomposed density for each atom type
......@@ -158,9 +158,9 @@ CONTAINS
!+soc
!---> spherical angular component
IF (noco%l_soc) THEN
CALL orbmom2(atoms,itype,ispin,usdus%ddn(0,itype,ispin),&
orb,usdus%uulon(1,itype,ispin),usdus%dulon(1,itype,ispin),&
usdus%uloulopn(1,1,itype,ispin),moments%clmom(1,itype,ispin))!keep
CALL orbmom2(atoms,itype,ispin,usdus%ddn(0:,itype,ispin),&
orb,usdus%uulon(:,itype,ispin),usdus%dulon(:,itype,ispin),&
usdus%uloulopn(:,:,itype,ispin),moments%clmom(:,itype,ispin))!keep
ENDIF
!-soc
!---> non-spherical components
......
......@@ -29,16 +29,16 @@ CONTAINS
INTEGER, INTENT (IN) :: itype
! ..
! .. Array Arguments ..
REAL, INTENT (IN) :: aclo(atoms%nlod),bclo(atoms%nlod),cclo(atoms%nlod,atoms%nlod)
REAL, INTENT (IN) :: acnmt(0:atoms%lmaxd,atoms%nlod,sphhar%nlhd)
REAL, INTENT (IN) :: bcnmt(0:atoms%lmaxd,atoms%nlod,sphhar%nlhd)
REAL, INTENT (IN) :: ccnmt(atoms%nlod,atoms%nlod,sphhar%nlhd)
REAL, INTENT (IN) :: dulon(atoms%nlod),uulon(atoms%nlod),vr(atoms%jmtd)
REAL, INTENT (IN) :: uloulopn(atoms%nlod,atoms%nlod),ello(atoms%nlod)
REAL, INTENT (IN) :: f(atoms%jmtd,2,0:atoms%lmaxd),g(atoms%jmtd,2,0:atoms%lmaxd)
REAL, INTENT (INOUT) :: qmtllo(0:atoms%lmaxd)
REAL, INTENT (INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd)
REAL, INTENT (INOUT) :: rhoLRes(atoms%jmtd,0:sphhar%nlhd,0:(atoms%lmaxd*(atoms%lmaxd+1))/2+atoms%lmaxd)
REAL, INTENT (IN) :: aclo(:),bclo(:),cclo(:,:)
REAL, INTENT (IN) :: acnmt(0:,:,:)
REAL, INTENT (IN) :: bcnmt(0:,:,:)
REAL, INTENT (IN) :: ccnmt(:,:,:)
REAL, INTENT (IN) :: dulon(:),uulon(:),vr(:)
REAL, INTENT (IN) :: uloulopn(:,:),ello(:)
REAL, INTENT (IN) :: f(:,:,0:),g(:,:,0:)
REAL, INTENT (INOUT) :: qmtllo(0:)
REAL, INTENT (INOUT) :: rho(:,0:)
REAL, INTENT (INOUT) :: rhoLRes(:,0:,0:)
! ..
! .. Local Scalars ..
REAL dsdum,usdum ,c_1,c_2
......
......@@ -32,11 +32,11 @@ MODULE m_types_atoms
TYPE t_utype
SEQUENCE
REAL :: u, j ! the actual U and J parameters
REAL :: theta,phi !the rotation angles by which the density metrics is rotated
INTEGER :: l ! the l quantum number to which this U parameter belongs
INTEGER :: atomType ! The atom type to which this U parameter belongs
LOGICAL :: l_amf ! logical switch to choose the "around mean field" LDA+U limit
REAL :: u=0.0, j=0.0 ! the actual U and J parameters
REAL :: theta=0.0,phi=0.0 !the rotation angles by which the density metrics is rotated
INTEGER :: l=-1 ! the l quantum number to which this U parameter belongs
INTEGER :: atomType=0 ! The atom type to which this U parameter belongs
LOGICAL :: l_amf=.false. ! logical switch to choose the "around mean field" LDA+U limit
END TYPE t_utype
TYPE,EXTENDS(t_fleurinput_base):: t_atoms
!<no of types
......
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