Commit e169e840 authored by Daniel Wortmann's avatar Daniel Wortmann

Removed dimension%jspd and replaced by input%jspins

parent 0aea6a95
...@@ -109,10 +109,10 @@ ...@@ -109,10 +109,10 @@
LOGICAL,INTENT (IN) :: l_st LOGICAL,INTENT (IN) :: l_st
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
COMPLEX,INTENT (INOUT) :: qpw(stars%ng3,DIMENSION%jspd) COMPLEX,INTENT (INOUT) :: qpw(stars%ng3,input%jspins)
COMPLEX,INTENT (INOUT) :: rhtxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,DIMENSION%jspd) COMPLEX,INTENT (INOUT) :: rhtxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,input%jspins)
REAL, INTENT (INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,DIMENSION%jspd) REAL, INTENT (INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins)
REAL, INTENT (INOUT) :: rht(vacuum%nmzd,2,DIMENSION%jspd) REAL, INTENT (INOUT) :: rht(vacuum%nmzd,2,input%jspins)
REAL, INTENT (INOUT) :: rh(DIMENSION%msh,atoms%ntype) REAL, INTENT (INOUT) :: rh(DIMENSION%msh,atoms%ntype)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
......
...@@ -127,7 +127,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st ...@@ -127,7 +127,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
ALLOCATE (f(atoms%jmtd,2,0:atoms%lmaxd,jsp_start:jsp_end)) ! Deallocation before mpi_col_den ALLOCATE (f(atoms%jmtd,2,0:atoms%lmaxd,jsp_start:jsp_end)) ! Deallocation before mpi_col_den
ALLOCATE (g(atoms%jmtd,2,0:atoms%lmaxd,jsp_start:jsp_end)) ALLOCATE (g(atoms%jmtd,2,0:atoms%lmaxd,jsp_start:jsp_end))
ALLOCATE (flo(atoms%jmtd,2,atoms%nlod,dimension%jspd)) ALLOCATE (flo(atoms%jmtd,2,atoms%nlod,input%jspins))
! Initializations ! Initializations
CALL usdus%init(atoms,input%jspins) CALL usdus%init(atoms,input%jspins)
...@@ -227,7 +227,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st ...@@ -227,7 +227,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
IF (input%film) CALL regCharges%sumBandsVac(vacuum,dos,noccbd,ikpt,jsp_start,jsp_end,eig,we) IF (input%film) CALL regCharges%sumBandsVac(vacuum,dos,noccbd,ikpt,jsp_start,jsp_end,eig,we)
! valence density in the atomic spheres ! valence density in the atomic spheres
CALL eigVecCoeffs%init(dimension,atoms,noco,jspin,noccbd) CALL eigVecCoeffs%init(input,DIMENSION,atoms,noco,jspin,noccbd)
DO ispin = jsp_start, jsp_end DO ispin = jsp_start, jsp_end
IF (input%l_f) CALL force%init2(noccbd,input,atoms) IF (input%l_f) CALL force%init2(noccbd,input,atoms)
CALL abcof(input,atoms,sym,cell,lapw,noccbd,usdus,noco,ispin,oneD,& CALL abcof(input,atoms,sym,cell,lapw,noccbd,usdus,noco,ispin,oneD,&
...@@ -276,7 +276,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st ...@@ -276,7 +276,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
#endif #endif
IF (mpi%irank==0) THEN IF (mpi%irank==0) THEN
CALL cdnmt(dimension%jspd,atoms,sphhar,noco,jsp_start,jsp_end,& CALL cdnmt(input%jspins,atoms,sphhar,noco,jsp_start,jsp_end,&
enpara,vTot%mt(:,0,:,:),denCoeffs,usdus,orb,denCoeffsOffdiag,moments,den%mt) enpara,vTot%mt(:,0,:,:),denCoeffs,usdus,orb,denCoeffsOffdiag,moments,den%mt)
IF (l_coreSpec) CALL corespec_ddscs(jspin,input%jspins) IF (l_coreSpec) CALL corespec_ddscs(jspin,input%jspins)
DO ispin = jsp_start,jsp_end DO ispin = jsp_start,jsp_end
......
...@@ -20,8 +20,8 @@ CONTAINS ...@@ -20,8 +20,8 @@ CONTAINS
INTEGER, INTENT (IN) :: l,ityp INTEGER, INTENT (IN) :: l,ityp
REAL, INTENT (IN) :: f(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd) REAL, INTENT (IN) :: f(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,input%jspins)
REAL, INTENT (IN) :: g(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd) REAL, INTENT (IN) :: g(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,input%jspins)
REAL, INTENT (INOUT) :: uu21n(0:atoms%lmaxd,atoms%ntype),ud21n(0:atoms%lmaxd,atoms%ntype) REAL, INTENT (INOUT) :: uu21n(0:atoms%lmaxd,atoms%ntype),ud21n(0:atoms%lmaxd,atoms%ntype)
REAL, INTENT (INOUT) :: du21n(0:atoms%lmaxd,atoms%ntype),dd21n(0:atoms%lmaxd,atoms%ntype) REAL, INTENT (INOUT) :: du21n(0:atoms%lmaxd,atoms%ntype),dd21n(0:atoms%lmaxd,atoms%ntype)
......
...@@ -25,9 +25,9 @@ CONTAINS ...@@ -25,9 +25,9 @@ CONTAINS
! .. Scalar Arguments .. ! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: ilo,n INTEGER, INTENT (IN) :: ilo,n
! ... Array Arguments ! ... Array Arguments
REAL, INTENT (IN) :: f(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd) REAL, INTENT (IN) :: f(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,input%jspins)
REAL, INTENT (IN) :: g(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd) REAL, INTENT (IN) :: g(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,input%jspins)
REAL, INTENT (IN) :: flo(:,:,:,:)!(atoms%jmtd,2,atoms%nlod,dimension%jspd) REAL, INTENT (IN) :: flo(:,:,:,:)!(atoms%jmtd,2,atoms%nlod,input%jspins)
! ...local scalars ! ...local scalars
INTEGER iri,l,lp,ilop INTEGER iri,l,lp,ilop
......
...@@ -29,7 +29,7 @@ CONTAINS ...@@ -29,7 +29,7 @@ CONTAINS
INTEGER, INTENT (IN) :: itype, iRepAtom INTEGER, INTENT (IN) :: itype, iRepAtom
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
REAL, INTENT (IN) :: chmom(:,:)!(atoms%ntype,dimension%jspd) REAL, INTENT (IN) :: chmom(:,:)!(atoms%ntype,input%jspins)
REAL, INTENT (IN) :: vr0(:,:,:)!(atoms%jmtd,atoms%ntype,jspd) REAL, INTENT (IN) :: vr0(:,:,:)!(atoms%jmtd,atoms%ntype,jspd)
COMPLEX, INTENT (IN) :: qa21(atoms%ntype) COMPLEX, INTENT (IN) :: qa21(atoms%ntype)
! .. ! ..
......
...@@ -39,7 +39,7 @@ CONTAINS ...@@ -39,7 +39,7 @@ CONTAINS
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
COMPLEX, INTENT (IN) :: qpwc(stars%ng3) COMPLEX, INTENT (IN) :: qpwc(stars%ng3)
REAL, INTENT (INOUT) :: rho(:,0:,:,:) !(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,dimension%jspd) REAL, INTENT (INOUT) :: rho(:,0:,:,:) !(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins)
!-odim !-odim
!+odim !+odim
! .. ! ..
......
...@@ -70,15 +70,15 @@ CONTAINS ...@@ -70,15 +70,15 @@ CONTAINS
INTEGER,PARAMETER :: n2max=13 INTEGER,PARAMETER :: n2max=13
REAL,PARAMETER :: emax=2.0/hartree_to_ev_const REAL,PARAMETER :: emax=2.0/hartree_to_ev_const
! .. Array Arguments .. ! .. Array Arguments ..
REAL, INTENT(IN) :: evac(2,DIMENSION%jspd) REAL, INTENT(IN) :: evac(2,input%jspins)
REAL, INTENT(IN) :: we(DIMENSION%neigd) REAL, INTENT(IN) :: we(DIMENSION%neigd)
REAL :: vz(vacuum%nmzd,2) ! Note this breaks the INTENT(IN) from cdnval. It may be read from a file in this subroutine. REAL :: vz(vacuum%nmzd,2) ! Note this breaks the INTENT(IN) from cdnval. It may be read from a file in this subroutine.
! STM-Arguments ! STM-Arguments
REAL, INTENT (IN) :: eig(DIMENSION%neigd) REAL, INTENT (IN) :: eig(DIMENSION%neigd)
! local STM variables ! local STM variables
INTEGER nv2(DIMENSION%jspd) INTEGER nv2(input%jspins)
INTEGER kvac1(DIMENSION%nv2d,DIMENSION%jspd),kvac2(DIMENSION%nv2d,DIMENSION%jspd),map2(DIMENSION%nvd,DIMENSION%jspd) INTEGER kvac1(DIMENSION%nv2d,input%jspins),kvac2(DIMENSION%nv2d,input%jspins),map2(DIMENSION%nvd,input%jspins)
INTEGER kvac3(DIMENSION%nv2d,DIMENSION%jspd),map1(DIMENSION%nvd,DIMENSION%jspd) INTEGER kvac3(DIMENSION%nv2d,input%jspins),map1(DIMENSION%nvd,input%jspins)
INTEGER mapg2k(DIMENSION%nv2d) INTEGER mapg2k(DIMENSION%nv2d)
! .. Local Scalars .. ! .. Local Scalars ..
COMPLEX aa,ab,av,ba,bb,bv,t1,aae,bbe,abe,bae,aaee,bbee,abee,baee,& COMPLEX aa,ab,av,ba,bb,bv,t1,aae,bbe,abe,bae,aaee,bbee,abee,baee,&
...@@ -138,14 +138,14 @@ CONTAINS ...@@ -138,14 +138,14 @@ CONTAINS
CALL timestart("vacden") CALL timestart("vacden")
ALLOCATE ( ac(DIMENSION%nv2d,DIMENSION%neigd,DIMENSION%jspd),bc(DIMENSION%nv2d,DIMENSION%neigd,DIMENSION%jspd),dt(DIMENSION%nv2d),& ALLOCATE ( ac(DIMENSION%nv2d,DIMENSION%neigd,input%jspins),bc(DIMENSION%nv2d,DIMENSION%neigd,input%jspins),dt(DIMENSION%nv2d),&
& dte(DIMENSION%nv2d),du(vacuum%nmzd),ddu(vacuum%nmzd,DIMENSION%nv2d),due(vacuum%nmzd),& & dte(DIMENSION%nv2d),du(vacuum%nmzd),ddu(vacuum%nmzd,DIMENSION%nv2d),due(vacuum%nmzd),&
& ddue(vacuum%nmzd,DIMENSION%nv2d),t(DIMENSION%nv2d),te(DIMENSION%nv2d),& & ddue(vacuum%nmzd,DIMENSION%nv2d),t(DIMENSION%nv2d),te(DIMENSION%nv2d),&
& tei(DIMENSION%nv2d,DIMENSION%jspd),u(vacuum%nmzd,DIMENSION%nv2d,DIMENSION%jspd),ue(vacuum%nmzd,DIMENSION%nv2d,DIMENSION%jspd),& & tei(DIMENSION%nv2d,input%jspins),u(vacuum%nmzd,DIMENSION%nv2d,input%jspins),ue(vacuum%nmzd,DIMENSION%nv2d,input%jspins),&
& v(3),yy(vacuum%nmzd)) & v(3),yy(vacuum%nmzd))
IF (oneD%odi%d1) THEN IF (oneD%odi%d1) THEN
ALLOCATE ( ac_1(DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb,DIMENSION%neigd,DIMENSION%jspd),& ALLOCATE ( ac_1(DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb,DIMENSION%neigd,input%jspins),&
& bc_1(DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb,DIMENSION%neigd,DIMENSION%jspd),& & bc_1(DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb,DIMENSION%neigd,input%jspins),&
& dt_1(DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb),& & dt_1(DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb),&
& dte_1(DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb),& & dte_1(DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb),&
& du_1(vacuum%nmzd,-oneD%odi%mb:oneD%odi%mb),& & du_1(vacuum%nmzd,-oneD%odi%mb:oneD%odi%mb),&
...@@ -154,9 +154,9 @@ CONTAINS ...@@ -154,9 +154,9 @@ CONTAINS
& ddue_1(vacuum%nmzd,DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb),& & ddue_1(vacuum%nmzd,DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb),&
& t_1(DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb),& & t_1(DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb),&
& te_1(DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb),& & te_1(DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb),&
& tei_1(DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb,DIMENSION%jspd),& & tei_1(DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb,input%jspins),&
& u_1(vacuum%nmzd,DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb,DIMENSION%jspd),& & u_1(vacuum%nmzd,DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb,input%jspins),&
& ue_1(vacuum%nmzd,DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb,DIMENSION%jspd) ) & ue_1(vacuum%nmzd,DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb,input%jspins) )
END IF ! oneD%odi%d1 END IF ! oneD%odi%d1
! !
......
...@@ -47,10 +47,10 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,& ...@@ -47,10 +47,10 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,&
REAL :: seig, rhoint, momint REAL :: seig, rhoint, momint
LOGICAL, PARAMETER :: l_st=.FALSE. LOGICAL, PARAMETER :: l_st=.FALSE.
REAL :: rh(dimension%msh,atoms%ntype,dimension%jspd) REAL :: rh(dimension%msh,atoms%ntype,input%jspins)
REAL :: qint(atoms%ntype,dimension%jspd) REAL :: qint(atoms%ntype,input%jspins)
REAL :: tec(atoms%ntype,DIMENSION%jspd) REAL :: tec(atoms%ntype,input%jspins)
REAL :: rhTemp(dimension%msh,atoms%ntype,dimension%jspd) REAL :: rhTemp(dimension%msh,atoms%ntype,input%jspins)
results%seigc = 0.0 results%seigc = 0.0
IF (mpi%irank.EQ.0) THEN IF (mpi%irank.EQ.0) THEN
......
...@@ -8,18 +8,18 @@ MODULE m_orbMagMoms ...@@ -8,18 +8,18 @@ MODULE m_orbMagMoms
CONTAINS CONTAINS
SUBROUTINE orbMagMoms(dimension,atoms,noco,clmom) SUBROUTINE orbMagMoms(input,atoms,noco,clmom)
USE m_types USE m_types
USE m_xmlOutput USE m_xmlOutput
IMPLICIT NONE IMPLICIT NONE
TYPE(t_dimension), INTENT(IN) :: dimension TYPE(t_input), INTENT(IN) :: input
TYPE(t_atoms), INTENT(IN) :: atoms TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_noco), INTENT(IN) :: noco TYPE(t_noco), INTENT(IN) :: noco
REAL, INTENT(INOUT) :: clmom(3,atoms%ntype,dimension%jspd) REAL, INTENT(INOUT) :: clmom(3,atoms%ntype,input%jspins)
INTEGER :: iType, j INTEGER :: iType, j
REAL :: thetai, phii, slmom, slxmom, slymom REAL :: thetai, phii, slmom, slxmom, slymom
......
...@@ -24,10 +24,10 @@ CONTAINS ...@@ -24,10 +24,10 @@ CONTAINS
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
REAL, INTENT (IN) :: rhochr(:),rhospn(:)!(dimension%msh) REAL, INTENT (IN) :: rhochr(:),rhospn(:)!(dimension%msh)
REAL, INTENT (IN) :: vrs(:,:,:)!(atoms%jmtd,atoms%ntype,dimension%jspd) REAL, INTENT (IN) :: vrs(:,:,:)!(atoms%jmtd,atoms%ntype,input%jspins)
REAL, INTENT (OUT) :: tecs(:,:)!(atoms%ntype,dimension%jspd) REAL, INTENT (OUT) :: tecs(:,:)!(atoms%ntype,input%jspins)
REAL, INTENT (OUT) :: qints(:,:)!(atoms%ntype,dimension%jspd) REAL, INTENT (OUT) :: qints(:,:)!(atoms%ntype,input%jspins)
REAL, INTENT (INOUT) :: rho(:,0:,:,:)!(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,dimension%jspd) REAL, INTENT (INOUT) :: rho(:,0:,:,:)!(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
REAL d,dxx,q,rad,rhs REAL d,dxx,q,rad,rhs
......
...@@ -30,10 +30,10 @@ CONTAINS ...@@ -30,10 +30,10 @@ CONTAINS
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
REAL, INTENT(IN) :: vr(atoms%jmtd,atoms%ntype) REAL, INTENT(IN) :: vr(atoms%jmtd,atoms%ntype)
REAL, INTENT(INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,DIMENSION%jspd) REAL, INTENT(INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins)
REAL, INTENT(INOUT) :: rhc(DIMENSION%msh,atoms%ntype,DIMENSION%jspd) REAL, INTENT(INOUT) :: rhc(DIMENSION%msh,atoms%ntype,input%jspins)
REAL, INTENT(INOUT) :: qint(atoms%ntype,DIMENSION%jspd) REAL, INTENT(INOUT) :: qint(atoms%ntype,input%jspins)
REAL, INTENT(INOUT) :: tec(atoms%ntype,DIMENSION%jspd) REAL, INTENT(INOUT) :: tec(atoms%ntype,input%jspins)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
REAL e,fj,fl,fn,q,rad,rhos,rhs,sea,sume,t2 REAL e,fj,fl,fn,q,rad,rhos,rhs,sea,sume,t2
...@@ -85,7 +85,7 @@ CONTAINS ...@@ -85,7 +85,7 @@ CONTAINS
! rn = rmt(jatom) ! rn = rmt(jatom)
dxx = atoms%dx(jatom) dxx = atoms%dx(jatom)
bmu = 0.0 bmu = 0.0
CALL setcor(jatom,DIMENSION%jspd,atoms,input,bmu,nst,kappa,nprnc,occ_h) CALL setcor(jatom,input%jspins,atoms,input,bmu,nst,kappa,nprnc,occ_h)
IF ((bmu > 99.)) THEN IF ((bmu > 99.)) THEN
occ(1:nst) = input%jspins * occ_h(1:nst,jspin) occ(1:nst) = input%jspins * occ_h(1:nst,jspin)
ELSE ELSE
......
...@@ -21,9 +21,9 @@ CONTAINS ...@@ -21,9 +21,9 @@ CONTAINS
REAL seig REAL seig
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
REAL , INTENT (IN) :: vrs(atoms%jmtd,atoms%ntype,DIMENSION%jspd) REAL , INTENT (IN) :: vrs(atoms%jmtd,atoms%ntype,input%jspins)
REAL, INTENT (INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,DIMENSION%jspd) REAL, INTENT (INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins)
REAL, INTENT (OUT) :: rhc(DIMENSION%msh,atoms%ntype,DIMENSION%jspd),qints(atoms%ntype,DIMENSION%jspd) REAL, INTENT (OUT) :: rhc(DIMENSION%msh,atoms%ntype,input%jspins),qints(atoms%ntype,input%jspins)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
REAL dxx,rnot,sume,t2,t2b,z,t1,rr,d,v1,v2 REAL dxx,rnot,sume,t2,t2b,z,t1,rr,d,v1,v2
...@@ -32,8 +32,8 @@ CONTAINS ...@@ -32,8 +32,8 @@ CONTAINS
! .. ! ..
! .. Local Arrays .. ! .. Local Arrays ..
REAL br(atoms%jmtd,atoms%ntype),brd(DIMENSION%msh),etab(100,atoms%ntype),& REAL br(atoms%jmtd,atoms%ntype),brd(DIMENSION%msh),etab(100,atoms%ntype),&
rhcs(atoms%jmtd,atoms%ntype,DIMENSION%jspd),rhochr(DIMENSION%msh),rhospn(DIMENSION%msh),& rhcs(atoms%jmtd,atoms%ntype,input%jspins),rhochr(DIMENSION%msh),rhospn(DIMENSION%msh),&
tecs(atoms%ntype,DIMENSION%jspd),vr(atoms%jmtd,atoms%ntype),vrd(DIMENSION%msh) tecs(atoms%ntype,input%jspins),vr(atoms%jmtd,atoms%ntype),vrd(DIMENSION%msh)
INTEGER nkmust(atoms%ntype),ntab(100,atoms%ntype),ltab(100,atoms%ntype) INTEGER nkmust(atoms%ntype),ntab(100,atoms%ntype),ltab(100,atoms%ntype)
! .. ! ..
......
...@@ -117,7 +117,7 @@ CONTAINS ...@@ -117,7 +117,7 @@ CONTAINS
IF (TRIM(juDFT_string_for_argument("-diag"))=="chase") THEN IF (TRIM(juDFT_string_for_argument("-diag"))=="chase") THEN
nevd = min(dimension%neigd,dimension%nvd+atoms%nlotot) nevd = min(dimension%neigd,dimension%nvd+atoms%nlotot)
nexd = min(max(nevd/4, 45),dimension%nvd+atoms%nlotot-nevd) !dimensioning for workspace nexd = min(max(nevd/4, 45),dimension%nvd+atoms%nlotot-nevd) !dimensioning for workspace
chase_eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,nevd+nexd,kpts%nkpt,DIMENSION%jspd,& chase_eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,nevd+nexd,kpts%nkpt,input%jspins,&
noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,mpi%n_size) noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,mpi%n_size)
END IF END IF
END SUBROUTINE init_chase END SUBROUTINE init_chase
......
...@@ -105,7 +105,7 @@ CONTAINS ...@@ -105,7 +105,7 @@ CONTAINS
INTEGER :: comm(kpts%nkpt),irank2(kpts%nkpt),isize2(kpts%nkpt), dealloc_stat INTEGER :: comm(kpts%nkpt),irank2(kpts%nkpt),isize2(kpts%nkpt), dealloc_stat
character(len=300) :: errmsg character(len=300) :: errmsg
call ud%init(atoms,DIMENSION%jspd) call ud%init(atoms,input%jspins)
ALLOCATE (eig(DIMENSION%neigd),bkpt(3)) ALLOCATE (eig(DIMENSION%neigd),bkpt(3))
l_real=sym%invs.AND..NOT.noco%l_noco l_real=sym%invs.AND..NOT.noco%l_noco
......
...@@ -35,7 +35,7 @@ CONTAINS ...@@ -35,7 +35,7 @@ CONTAINS
INTEGER, INTENT (IN) :: jsp INTEGER, INTENT (IN) :: jsp
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
REAL, INTENT (IN) :: evac(2,DIMENSION%jspd) REAL, INTENT (IN) :: evac(2,input%jspins)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
COMPLEX hij,sij,apw_lo,c_1 COMPLEX hij,sij,apw_lo,c_1
...@@ -46,16 +46,16 @@ CONTAINS ...@@ -46,16 +46,16 @@ CONTAINS
INTEGER i_start,nc,nc_0 INTEGER i_start,nc,nc_0
! .. ! ..
! .. Local Arrays .. ! .. Local Arrays ..
INTEGER:: nv2(DIMENSION%jspd) INTEGER:: nv2(input%jspins)
INTEGER kvac1(DIMENSION%nv2d,DIMENSION%jspd),kvac2(DIMENSION%nv2d,DIMENSION%jspd) INTEGER kvac1(DIMENSION%nv2d,input%jspins),kvac2(DIMENSION%nv2d,input%jspins)
INTEGER map2(DIMENSION%nvd,DIMENSION%jspd) INTEGER map2(DIMENSION%nvd,input%jspins)
COMPLEX tddv(DIMENSION%nv2d,DIMENSION%nv2d),tduv(DIMENSION%nv2d,DIMENSION%nv2d) COMPLEX tddv(DIMENSION%nv2d,DIMENSION%nv2d),tduv(DIMENSION%nv2d,DIMENSION%nv2d)
COMPLEX tudv(DIMENSION%nv2d,DIMENSION%nv2d),tuuv(DIMENSION%nv2d,DIMENSION%nv2d) COMPLEX tudv(DIMENSION%nv2d,DIMENSION%nv2d),tuuv(DIMENSION%nv2d,DIMENSION%nv2d)
COMPLEX vxy_help(stars%ng2-1) COMPLEX vxy_help(stars%ng2-1)
COMPLEX a(DIMENSION%nvd,DIMENSION%jspd),b(DIMENSION%nvd,DIMENSION%jspd) COMPLEX a(DIMENSION%nvd,input%jspins),b(DIMENSION%nvd,input%jspins)
REAL ddnv(DIMENSION%nv2d,DIMENSION%jspd),dudz(DIMENSION%nv2d,DIMENSION%jspd) REAL ddnv(DIMENSION%nv2d,input%jspins),dudz(DIMENSION%nv2d,input%jspins)
REAL duz(DIMENSION%nv2d,DIMENSION%jspd), udz(DIMENSION%nv2d,DIMENSION%jspd) REAL duz(DIMENSION%nv2d,input%jspins), udz(DIMENSION%nv2d,input%jspins)
REAL uz(DIMENSION%nv2d,DIMENSION%jspd) REAL uz(DIMENSION%nv2d,input%jspins)
! .. ! ..
d2 = SQRT(cell%omtil/cell%area) d2 = SQRT(cell%omtil/cell%area)
......
...@@ -40,9 +40,9 @@ CONTAINS ...@@ -40,9 +40,9 @@ CONTAINS
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
COMPLEX, INTENT (INOUT) :: vxy(vacuum%nmzxyd,n2d_1-1,2) COMPLEX, INTENT (INOUT) :: vxy(vacuum%nmzxyd,n2d_1-1,2)
INTEGER, INTENT (OUT):: nv2(DIMENSION%jspd) INTEGER, INTENT (OUT):: nv2(input%jspins)
REAL, INTENT (INOUT) :: vz(vacuum%nmzd,2,4) REAL, INTENT (INOUT) :: vz(vacuum%nmzd,2,4)
REAL, INTENT (IN) :: evac(2,DIMENSION%jspd) REAL, INTENT (IN) :: evac(2,input%jspins)
REAL, INTENT (IN) :: bkpt(3) REAL, INTENT (IN) :: bkpt(3)
LOGICAL, INTENT(IN) :: l_real LOGICAL, INTENT(IN) :: l_real
...@@ -76,17 +76,17 @@ CONTAINS ...@@ -76,17 +76,17 @@ CONTAINS
ALLOCATE (& ALLOCATE (&
ai(-vM:vM,DIMENSION%nv2d,DIMENSION%nvd),bi(-vM:vM,DIMENSION%nv2d,DIMENSION%nvd),& ai(-vM:vM,DIMENSION%nv2d,DIMENSION%nvd),bi(-vM:vM,DIMENSION%nv2d,DIMENSION%nvd),&
nvp(DIMENSION%nv2d,DIMENSION%jspd),ind(stars%ng2,DIMENSION%nv2d,DIMENSION%jspd),& nvp(DIMENSION%nv2d,input%jspins),ind(stars%ng2,DIMENSION%nv2d,input%jspins),&
kvac3(DIMENSION%nv2d,DIMENSION%jspd),map1(DIMENSION%nvd,DIMENSION%jspd),& kvac3(DIMENSION%nv2d,input%jspins),map1(DIMENSION%nvd,input%jspins),&
tddv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d),& tddv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d),&
tduv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d),& tduv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d),&
tudv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d),& tudv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d),&
tuuv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d),& tuuv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d),&
a(-vM:vM,DIMENSION%nvd,DIMENSION%jspd),b(-vM:vM,DIMENSION%nvd,DIMENSION%jspd),& a(-vM:vM,DIMENSION%nvd,input%jspins),b(-vM:vM,DIMENSION%nvd,input%jspins),&
bess(-vM:vM),dbss(-vM:vM),bess1(-vM:vM),& bess(-vM:vM),dbss(-vM:vM),bess1(-vM:vM),&
ddnv(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),dudz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),& ddnv(-vM:vM,DIMENSION%nv2d,input%jspins),dudz(-vM:vM,DIMENSION%nv2d,input%jspins),&
duz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),& duz(-vM:vM,DIMENSION%nv2d,input%jspins),&
udz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),uz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd) ) udz(-vM:vM,DIMENSION%nv2d,input%jspins),uz(-vM:vM,DIMENSION%nv2d,input%jspins) )
!---> set up mapping function from 3d-->1d lapws !---> set up mapping function from 3d-->1d lapws
!---> creating arrays ind and nvp !---> creating arrays ind and nvp
......
...@@ -36,19 +36,19 @@ CONTAINS ...@@ -36,19 +36,19 @@ CONTAINS
INTEGER, INTENT (IN) :: ivac,n2d_1,m_cyl INTEGER, INTENT (IN) :: ivac,n2d_1,m_cyl
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
INTEGER, INTENT (IN) :: nv2(DIMENSION%jspd) INTEGER, INTENT (IN) :: nv2(input%jspins)
INTEGER, INTENT (IN) :: kvac3(DIMENSION%nv2d,DIMENSION%jspd) INTEGER, INTENT (IN) :: kvac3(DIMENSION%nv2d,input%jspins)
COMPLEX, INTENT (IN) :: vxy(vacuum%nmzxyd,n2d_1-1) COMPLEX, INTENT (IN) :: vxy(vacuum%nmzxyd,n2d_1-1)
COMPLEX, INTENT (OUT):: tddv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d) COMPLEX, INTENT (OUT):: tddv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d)
COMPLEX, INTENT (OUT):: tduv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d) COMPLEX, INTENT (OUT):: tduv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d)
COMPLEX, INTENT (OUT):: tudv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d) COMPLEX, INTENT (OUT):: tudv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d)
COMPLEX, INTENT (OUT):: tuuv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d) COMPLEX, INTENT (OUT):: tuuv(-vM:vM,-vM:vM,DIMENSION%nv2d,DIMENSION%nv2d)
REAL, INTENT (IN) :: vz(vacuum%nmzd,2,4) ,evac(2,DIMENSION%jspd) REAL, INTENT (IN) :: vz(vacuum%nmzd,2,4) ,evac(2,input%jspins)
REAL, INTENT (IN) :: bkpt(3) REAL, INTENT (IN) :: bkpt(3)
REAL, INTENT (OUT):: udz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),uz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd) REAL, INTENT (OUT):: udz(-vM:vM,DIMENSION%nv2d,input%jspins),uz(-vM:vM,DIMENSION%nv2d,input%jspins)
REAL, INTENT (OUT):: dudz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd) REAL, INTENT (OUT):: dudz(-vM:vM,DIMENSION%nv2d,input%jspins)
REAL, INTENT (OUT):: duz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd) REAL, INTENT (OUT):: duz(-vM:vM,DIMENSION%nv2d,input%jspins)
REAL, INTENT (OUT):: ddnv(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd) REAL, INTENT (OUT):: ddnv(-vM:vM,DIMENSION%nv2d,input%jspins)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
REAL ev,scale,xv,yv,vzero,v1,wronk REAL ev,scale,xv,yv,vzero,v1,wronk
...@@ -57,12 +57,12 @@ CONTAINS ...@@ -57,12 +57,12 @@ CONTAINS
LOGICAL tail LOGICAL tail
! .. ! ..
! .. Local Arrays .. ! .. Local Arrays ..
REAL wdz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),wz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd) REAL wdz(-vM:vM,DIMENSION%nv2d,input%jspins),wz(-vM:vM,DIMENSION%nv2d,input%jspins)
REAL dwdz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),dwz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd) REAL dwdz(-vM:vM,DIMENSION%nv2d,input%jspins),dwz(-vM:vM,DIMENSION%nv2d,input%jspins)
REAL u(vacuum%nmzd,-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),ud(vacuum%nmzd,-vM:vM,DIMENSION%nv2d,DIMENSION%jspd) REAL u(vacuum%nmzd,-vM:vM,DIMENSION%nv2d,input%jspins),ud(vacuum%nmzd,-vM:vM,DIMENSION%nv2d,input%jspins)
REAL v(3),x(vacuum%nmzd) REAL v(3),x(vacuum%nmzd)
REAL vr0(vacuum%nmzd,2,4) REAL vr0(vacuum%nmzd,2,4)
REAL w(vacuum%nmzd,-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),wd(vacuum%nmzd,-vM:vM,DIMENSION%nv2d,DIMENSION%jspd) REAL w(vacuum%nmzd,-vM:vM,DIMENSION%nv2d,input%jspins),wd(vacuum%nmzd,-vM:vM,DIMENSION%nv2d,input%jspins)
REAL qssbti(2) REAL qssbti(2)
! .. ! ..
......
...@@ -25,8 +25,8 @@ MODULE m_radovlp ...@@ -25,8 +25,8 @@ MODULE m_radovlp
TYPE(t_usdus),INTENT(INOUT):: usdus TYPE(t_usdus),INTENT(INOUT):: usdus
! .. Array Arguments .. ! .. Array Arguments ..
REAL, INTENT (IN):: epar(0:,:,:)!(0:atoms%lmaxd,atoms%ntype,dimension%jspd) REAL, INTENT (IN):: epar(0:,:,:)!(0:atoms%lmaxd,atoms%ntype,input%jspins)
REAL, INTENT (IN):: vr(:,0:,:,:)!(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,dimension%jspd) REAL, INTENT (IN):: vr(:,0:,:,:)!(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins)
REAL, INTENT (OUT):: uun21(0:atoms%lmaxd,atoms%ntype),udn21(0:atoms%lmaxd,atoms%ntype) REAL, INTENT (OUT):: uun21(0:atoms%lmaxd,atoms%ntype),udn21(0:atoms%lmaxd,atoms%ntype)
REAL, INTENT (OUT):: dun21(0:atoms%lmaxd,atoms%ntype),ddn21(0:atoms%lmaxd,atoms%ntype) REAL, INTENT (OUT):: dun21(0:atoms%lmaxd,atoms%ntype),ddn21(0:atoms%lmaxd,atoms%ntype)
! .. ! ..
......
...@@ -32,16 +32,16 @@ CONTAINS ...@@ -32,16 +32,16 @@ CONTAINS
REAL, INTENT (OUT) :: wronk REAL, INTENT (OUT) :: wronk
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
INTEGER, INTENT (IN) :: nv2(dimension%jspd) INTEGER, INTENT (IN) :: nv2(input%jspins)
INTEGER, INTENT (IN) :: kvac1(dimension%nv2d,dimension%jspd),kvac2(dimension%nv2d,dimension%jspd) INTEGER, INTENT (IN) :: kvac1(dimension%nv2d,input%jspins),kvac2(dimension%nv2d,input%jspins)
COMPLEX, INTENT (IN) :: vxy(vacuum%nmzxyd,stars%ng2-1) COMPLEX, INTENT (IN) :: vxy(vacuum%nmzxyd,stars%ng2-1)
COMPLEX, INTENT (OUT):: tddv(dimension%nv2d,dimension%nv2d),tduv(dimension%nv2d,dimension%nv2d) COMPLEX, INTENT (OUT):: tddv(dimension%nv2d,dimension%nv2d),tduv(dimension%nv2d,dimension%nv2d)
COMPLEX, INTENT (OUT):: tudv(dimension%nv2d,dimension%nv2d),tuuv(dimension%nv2d,dimension%nv2d) COMPLEX, INTENT (OUT):: tudv(dimension%nv2d,dimension%nv2d),tuuv(dimension%nv2d,dimension%nv2d)
REAL, INTENT (IN) :: vz(vacuum%nmzd,2,4) ,evac(2,dimension%jspd) REAL, INTENT (IN) :: vz(vacuum%nmzd,2,4) ,evac(2,input%jspins)
REAL, INTENT (IN) :: bkpt(3) REAL, INTENT (IN) :: bkpt(3)
REAL, INTENT (OUT):: udz(dimension%nv2d,dimension%jspd),uz(dimension%nv2d,dimension%jspd) REAL, INTENT (OUT):: udz(dimension%nv2d,input%jspins),uz(dimension%nv2d,input%jspins)
REAL, INTENT (OUT):: dudz(dimension%nv2d,dimension%jspd),duz(dimension%nv2d,dimension%jspd) REAL, INTENT (OUT):: dudz(dimension%nv2d,input%jspins),duz(dimension%nv2d,input%jspins)
REAL, INTENT (OUT):: ddnv(dimension%nv2d,dimension%jspd) REAL, INTENT (OUT):: ddnv(dimension%nv2d,input%jspins)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
REAL ev,scale,xv,yv,vzero REAL ev,scale,xv,yv,vzero
...@@ -50,7 +50,7 @@ CONTAINS ...@@ -50,7 +50,7 @@ CONTAINS
LOGICAL tail LOGICAL tail
! .. ! ..
! .. Local Arrays .. ! .. Local Arrays ..
REAL u(vacuum%nmzd,dimension%nv2d,dimension%jspd),ud(vacuum%nmzd,dimension%nv2d,dimension%jspd) REAL u(vacuum%nmzd,dimension%nv2d,input%jspins),ud(vacuum%nmzd,dimension%nv2d,input%jspins)
REAL v(3),x(vacuum%nmzd), qssbti(2,2) REAL v(3),x(vacuum%nmzd), qssbti(2,2)
! .. ! ..
tail = .true. tail = .true.
......
...@@ -53,7 +53,7 @@ CONTAINS ...@@ -53,7 +53,7 @@ CONTAINS
INTEGER, INTENT (OUT):: ne INTEGER, INTENT (OUT):: ne
! .. ! ..
! .. Array Arguments .. ! .. Array Arguments ..
REAL, INTENT (IN) :: el(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd) REAL, INTENT (IN) :: el(0:atoms%lmaxd,atoms%ntype,input%jspins)