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Commit e169e840 authored by Daniel Wortmann's avatar Daniel Wortmann
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Removed dimension%jspd and replaced by input%jspins

parent 0aea6a95
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Showing with 237 additions and 235 deletions
cdn/cdnovlp.F90
View file @ e169e840
......@@ -109,10 +109,10 @@
LOGICAL,INTENT (IN) :: l_st
! ..
! .. Array Arguments ..
COMPLEX,INTENT (INOUT) :: qpw(stars%ng3,DIMENSION%jspd)
COMPLEX,INTENT (INOUT) :: rhtxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,DIMENSION%jspd)
REAL, INTENT (INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,DIMENSION%jspd)
REAL, INTENT (INOUT) :: rht(vacuum%nmzd,2,DIMENSION%jspd)
COMPLEX,INTENT (INOUT) :: qpw(stars%ng3,input%jspins)
COMPLEX,INTENT (INOUT) :: rhtxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,input%jspins)
REAL, INTENT (INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins)
REAL, INTENT (INOUT) :: rht(vacuum%nmzd,2,input%jspins)
REAL, INTENT (INOUT) :: rh(DIMENSION%msh,atoms%ntype)
! ..
! .. Local Scalars ..
......
cdn/cdnval.F90
View file @ e169e840
......@@ -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 (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
CALL usdus%init(atoms,input%jspins)
......@@ -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)
! 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
IF (input%l_f) CALL force%init2(noccbd,input,atoms)
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
#endif
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)
IF (l_coreSpec) CALL corespec_ddscs(jspin,input%jspins)
DO ispin = jsp_start,jsp_end
......
cdn/int_21.f90
View file @ e169e840
......@@ -20,8 +20,8 @@ CONTAINS
INTEGER, INTENT (IN) :: l,ityp
REAL, INTENT (IN) :: f(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd)
REAL, INTENT (IN) :: g(:,:,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,input%jspins)
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)
......
cdn/int_21lo.f90
View file @ e169e840
......@@ -25,9 +25,9 @@ CONTAINS
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: ilo,n
! ... Array Arguments
REAL, INTENT (IN) :: f(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd)
REAL, INTENT (IN) :: g(:,:,0:,:)!(atoms%jmtd,2,0:atoms%lmaxd,dimension%jspd)
REAL, INTENT (IN) :: flo(:,:,:,:)!(atoms%jmtd,2,atoms%nlod,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,input%jspins)
REAL, INTENT (IN) :: flo(:,:,:,:)!(atoms%jmtd,2,atoms%nlod,input%jspins)
! ...local scalars
INTEGER iri,l,lp,ilop
......
cdn/m_perp.f90
View file @ e169e840
......@@ -29,7 +29,7 @@ CONTAINS
INTEGER, INTENT (IN) :: itype, iRepAtom
! ..
! .. 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)
COMPLEX, INTENT (IN) :: qa21(atoms%ntype)
! ..
......
cdn/qpw_to_nmt.f90
View file @ e169e840
......@@ -39,7 +39,7 @@ CONTAINS
! ..
! .. Array Arguments ..
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
! ..
......
cdn/vacden.F90
View file @ e169e840
......@@ -70,15 +70,15 @@ CONTAINS
INTEGER,PARAMETER :: n2max=13
REAL,PARAMETER :: emax=2.0/hartree_to_ev_const
! .. Array Arguments ..
REAL, INTENT(IN) :: evac(2,DIMENSION%jspd)
REAL, INTENT(IN) :: evac(2,input%jspins)
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.
! STM-Arguments
REAL, INTENT (IN) :: eig(DIMENSION%neigd)
! local STM variables
INTEGER nv2(DIMENSION%jspd)
INTEGER kvac1(DIMENSION%nv2d,DIMENSION%jspd),kvac2(DIMENSION%nv2d,DIMENSION%jspd),map2(DIMENSION%nvd,DIMENSION%jspd)
INTEGER kvac3(DIMENSION%nv2d,DIMENSION%jspd),map1(DIMENSION%nvd,DIMENSION%jspd)
INTEGER nv2(input%jspins)
INTEGER kvac1(DIMENSION%nv2d,input%jspins),kvac2(DIMENSION%nv2d,input%jspins),map2(DIMENSION%nvd,input%jspins)
INTEGER kvac3(DIMENSION%nv2d,input%jspins),map1(DIMENSION%nvd,input%jspins)
INTEGER mapg2k(DIMENSION%nv2d)
! .. Local Scalars ..
COMPLEX aa,ab,av,ba,bb,bv,t1,aae,bbe,abe,bae,aaee,bbee,abee,baee,&
......@@ -138,14 +138,14 @@ CONTAINS
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),&
& 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))
IF (oneD%odi%d1) THEN
ALLOCATE ( ac_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,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,input%jspins),&
& dt_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),&
......@@ -154,9 +154,9 @@ CONTAINS
& ddue_1(vacuum%nmzd,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),&
& tei_1(DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb,DIMENSION%jspd),&
& u_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,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,input%jspins),&
& ue_1(vacuum%nmzd,DIMENSION%nv2d,-oneD%odi%mb:oneD%odi%mb,input%jspins) )
END IF ! oneD%odi%d1
!
......
cdn_mt/cdncore.F90
View file @ e169e840
......@@ -47,10 +47,10 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,&
REAL :: seig, rhoint, momint
LOGICAL, PARAMETER :: l_st=.FALSE.
REAL :: rh(dimension%msh,atoms%ntype,dimension%jspd)
REAL :: qint(atoms%ntype,dimension%jspd)
REAL :: tec(atoms%ntype,DIMENSION%jspd)
REAL :: rhTemp(dimension%msh,atoms%ntype,dimension%jspd)
REAL :: rh(dimension%msh,atoms%ntype,input%jspins)
REAL :: qint(atoms%ntype,input%jspins)
REAL :: tec(atoms%ntype,input%jspins)
REAL :: rhTemp(dimension%msh,atoms%ntype,input%jspins)
results%seigc = 0.0
IF (mpi%irank.EQ.0) THEN
......
cdn_mt/orbMagMoms.f90
View file @ e169e840
......@@ -8,18 +8,18 @@ MODULE m_orbMagMoms
CONTAINS
SUBROUTINE orbMagMoms(dimension,atoms,noco,clmom)
SUBROUTINE orbMagMoms(input,atoms,noco,clmom)
USE m_types
USE m_xmlOutput
IMPLICIT NONE
TYPE(t_dimension), INTENT(IN) :: dimension
TYPE(t_input), INTENT(IN) :: input
TYPE(t_atoms), INTENT(IN) :: atoms
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
REAL :: thetai, phii, slmom, slxmom, slymom
......
core/ccdnup.f90
View file @ e169e840
......@@ -24,10 +24,10 @@ CONTAINS
! ..
! .. Array Arguments ..
REAL, INTENT (IN) :: rhochr(:),rhospn(:)!(dimension%msh)
REAL, INTENT (IN) :: vrs(:,:,:)!(atoms%jmtd,atoms%ntype,dimension%jspd)
REAL, INTENT (OUT) :: tecs(:,:)!(atoms%ntype,dimension%jspd)
REAL, INTENT (OUT) :: qints(:,:)!(atoms%ntype,dimension%jspd)
REAL, INTENT (INOUT) :: rho(:,0:,:,:)!(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,dimension%jspd)
REAL, INTENT (IN) :: vrs(:,:,:)!(atoms%jmtd,atoms%ntype,input%jspins)
REAL, INTENT (OUT) :: tecs(:,:)!(atoms%ntype,input%jspins)
REAL, INTENT (OUT) :: qints(:,:)!(atoms%ntype,input%jspins)
REAL, INTENT (INOUT) :: rho(:,0:,:,:)!(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins)
! ..
! .. Local Scalars ..
REAL d,dxx,q,rad,rhs
......
core/cored.F90
View file @ e169e840
......@@ -30,10 +30,10 @@ CONTAINS
! ..
! .. Array Arguments ..
REAL, INTENT(IN) :: vr(atoms%jmtd,atoms%ntype)
REAL, INTENT(INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,DIMENSION%jspd)
REAL, INTENT(INOUT) :: rhc(DIMENSION%msh,atoms%ntype,DIMENSION%jspd)
REAL, INTENT(INOUT) :: qint(atoms%ntype,DIMENSION%jspd)
REAL, INTENT(INOUT) :: tec(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,input%jspins)
REAL, INTENT(INOUT) :: qint(atoms%ntype,input%jspins)
REAL, INTENT(INOUT) :: tec(atoms%ntype,input%jspins)
! ..
! .. Local Scalars ..
REAL e,fj,fl,fn,q,rad,rhos,rhs,sea,sume,t2
......@@ -85,7 +85,7 @@ CONTAINS
! rn = rmt(jatom)
dxx = atoms%dx(jatom)
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
occ(1:nst) = input%jspins * occ_h(1:nst,jspin)
ELSE
......
core/coredr.F90
View file @ e169e840
......@@ -21,9 +21,9 @@ CONTAINS
REAL seig
! ..
! .. Array Arguments ..
REAL , INTENT (IN) :: vrs(atoms%jmtd,atoms%ntype,DIMENSION%jspd)
REAL, INTENT (INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,DIMENSION%jspd)
REAL, INTENT (OUT) :: rhc(DIMENSION%msh,atoms%ntype,DIMENSION%jspd),qints(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,input%jspins)
REAL, INTENT (OUT) :: rhc(DIMENSION%msh,atoms%ntype,input%jspins),qints(atoms%ntype,input%jspins)
! ..
! .. Local Scalars ..
REAL dxx,rnot,sume,t2,t2b,z,t1,rr,d,v1,v2
......@@ -32,8 +32,8 @@ CONTAINS
! ..
! .. Local Arrays ..
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),&
tecs(atoms%ntype,DIMENSION%jspd),vr(atoms%jmtd,atoms%ntype),vrd(DIMENSION%msh)
rhcs(atoms%jmtd,atoms%ntype,input%jspins),rhochr(DIMENSION%msh),rhospn(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)
! ..
......
diagonalization/chase_diag.F90
View file @ e169e840
......@@ -117,7 +117,7 @@ CONTAINS
IF (TRIM(juDFT_string_for_argument("-diag"))=="chase") THEN
nevd = min(dimension%neigd,dimension%nvd+atoms%nlotot)
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)
END IF
END SUBROUTINE init_chase
......
eigen/eigen.F90
View file @ e169e840
......@@ -105,7 +105,7 @@ CONTAINS
INTEGER :: comm(kpts%nkpt),irank2(kpts%nkpt),isize2(kpts%nkpt), dealloc_stat
character(len=300) :: errmsg
call ud%init(atoms,DIMENSION%jspd)
call ud%init(atoms,input%jspins)
ALLOCATE (eig(DIMENSION%neigd),bkpt(3))
l_real=sym%invs.AND..NOT.noco%l_noco
......
eigen/hsvac.F90
View file @ e169e840
......@@ -35,7 +35,7 @@ CONTAINS
INTEGER, INTENT (IN) :: jsp
! ..
! .. Array Arguments ..
REAL, INTENT (IN) :: evac(2,DIMENSION%jspd)
REAL, INTENT (IN) :: evac(2,input%jspins)
! ..
! .. Local Scalars ..
COMPLEX hij,sij,apw_lo,c_1
......@@ -46,16 +46,16 @@ CONTAINS
INTEGER i_start,nc,nc_0
! ..
! .. Local Arrays ..
INTEGER:: nv2(DIMENSION%jspd)
INTEGER kvac1(DIMENSION%nv2d,DIMENSION%jspd),kvac2(DIMENSION%nv2d,DIMENSION%jspd)
INTEGER map2(DIMENSION%nvd,DIMENSION%jspd)
INTEGER:: nv2(input%jspins)
INTEGER kvac1(DIMENSION%nv2d,input%jspins),kvac2(DIMENSION%nv2d,input%jspins)
INTEGER map2(DIMENSION%nvd,input%jspins)
COMPLEX tddv(DIMENSION%nv2d,DIMENSION%nv2d),tduv(DIMENSION%nv2d,DIMENSION%nv2d)
COMPLEX tudv(DIMENSION%nv2d,DIMENSION%nv2d),tuuv(DIMENSION%nv2d,DIMENSION%nv2d)
COMPLEX vxy_help(stars%ng2-1)
COMPLEX a(DIMENSION%nvd,DIMENSION%jspd),b(DIMENSION%nvd,DIMENSION%jspd)
REAL ddnv(DIMENSION%nv2d,DIMENSION%jspd),dudz(DIMENSION%nv2d,DIMENSION%jspd)
REAL duz(DIMENSION%nv2d,DIMENSION%jspd), udz(DIMENSION%nv2d,DIMENSION%jspd)
REAL uz(DIMENSION%nv2d,DIMENSION%jspd)
COMPLEX a(DIMENSION%nvd,input%jspins),b(DIMENSION%nvd,input%jspins)
REAL ddnv(DIMENSION%nv2d,input%jspins),dudz(DIMENSION%nv2d,input%jspins)
REAL duz(DIMENSION%nv2d,input%jspins), udz(DIMENSION%nv2d,input%jspins)
REAL uz(DIMENSION%nv2d,input%jspins)
! ..
d2 = SQRT(cell%omtil/cell%area)
......
eigen/od_hsvac.F90
View file @ e169e840
......@@ -40,9 +40,9 @@ CONTAINS
! ..
! .. Array Arguments ..
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 (IN) :: evac(2,DIMENSION%jspd)
REAL, INTENT (IN) :: evac(2,input%jspins)
REAL, INTENT (IN) :: bkpt(3)
LOGICAL, INTENT(IN) :: l_real
......@@ -76,17 +76,17 @@ CONTAINS
ALLOCATE (&
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),&
kvac3(DIMENSION%nv2d,DIMENSION%jspd),map1(DIMENSION%nvd,DIMENSION%jspd),&
nvp(DIMENSION%nv2d,input%jspins),ind(stars%ng2,DIMENSION%nv2d,input%jspins),&
kvac3(DIMENSION%nv2d,input%jspins),map1(DIMENSION%nvd,input%jspins),&
tddv(-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),&
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),&
ddnv(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),dudz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),&
duz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),&
udz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),uz(-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,input%jspins),&
udz(-vM:vM,DIMENSION%nv2d,input%jspins),uz(-vM:vM,DIMENSION%nv2d,input%jspins) )
!---> set up mapping function from 3d-->1d lapws
!---> creating arrays ind and nvp
......
eigen/od_vacfun.f90
View file @ e169e840
......@@ -36,19 +36,19 @@ CONTAINS
INTEGER, INTENT (IN) :: ivac,n2d_1,m_cyl
! ..
! .. Array Arguments ..
INTEGER, INTENT (IN) :: nv2(DIMENSION%jspd)
INTEGER, INTENT (IN) :: kvac3(DIMENSION%nv2d,DIMENSION%jspd)
INTEGER, INTENT (IN) :: nv2(input%jspins)
INTEGER, INTENT (IN) :: kvac3(DIMENSION%nv2d,input%jspins)
COMPLEX, INTENT (IN) :: vxy(vacuum%nmzxyd,n2d_1-1)
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):: tudv(-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 (OUT):: udz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),uz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd)
REAL, INTENT (OUT):: dudz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd)
REAL, INTENT (OUT):: duz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd)
REAL, INTENT (OUT):: ddnv(-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,input%jspins)
REAL, INTENT (OUT):: duz(-vM:vM,DIMENSION%nv2d,input%jspins)
REAL, INTENT (OUT):: ddnv(-vM:vM,DIMENSION%nv2d,input%jspins)
! ..
! .. Local Scalars ..
REAL ev,scale,xv,yv,vzero,v1,wronk
......@@ -57,12 +57,12 @@ CONTAINS
LOGICAL tail
! ..
! .. Local Arrays ..
REAL wdz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),wz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd)
REAL dwdz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),dwz(-vM:vM,DIMENSION%nv2d,DIMENSION%jspd)
REAL u(vacuum%nmzd,-vM:vM,DIMENSION%nv2d,DIMENSION%jspd),ud(vacuum%nmzd,-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,input%jspins),dwz(-vM:vM,DIMENSION%nv2d,input%jspins)
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 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)
! ..
......
eigen/rad_ovlp.f90
View file @ e169e840
......@@ -25,8 +25,8 @@ MODULE m_radovlp
TYPE(t_usdus),INTENT(INOUT):: usdus
! .. Array Arguments ..
REAL, INTENT (IN):: epar(0:,:,:)!(0:atoms%lmaxd,atoms%ntype,dimension%jspd)
REAL, INTENT (IN):: vr(:,0:,:,:)!(atoms%jmtd,0:sphhar%nlhd,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,input%jspins)
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)
! ..
......
eigen/vacfun.f90
View file @ e169e840
......@@ -32,16 +32,16 @@ CONTAINS
REAL, INTENT (OUT) :: wronk
! ..
! .. Array Arguments ..
INTEGER, INTENT (IN) :: nv2(dimension%jspd)
INTEGER, INTENT (IN) :: kvac1(dimension%nv2d,dimension%jspd),kvac2(dimension%nv2d,dimension%jspd)
INTEGER, INTENT (IN) :: nv2(input%jspins)
INTEGER, INTENT (IN) :: kvac1(dimension%nv2d,input%jspins),kvac2(dimension%nv2d,input%jspins)
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):: 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 (OUT):: udz(dimension%nv2d,dimension%jspd),uz(dimension%nv2d,dimension%jspd)
REAL, INTENT (OUT):: dudz(dimension%nv2d,dimension%jspd),duz(dimension%nv2d,dimension%jspd)
REAL, INTENT (OUT):: ddnv(dimension%nv2d,dimension%jspd)
REAL, INTENT (OUT):: udz(dimension%nv2d,input%jspins),uz(dimension%nv2d,input%jspins)
REAL, INTENT (OUT):: dudz(dimension%nv2d,input%jspins),duz(dimension%nv2d,input%jspins)
REAL, INTENT (OUT):: ddnv(dimension%nv2d,input%jspins)
! ..
! .. Local Scalars ..
REAL ev,scale,xv,yv,vzero
......@@ -50,7 +50,7 @@ CONTAINS
LOGICAL tail
! ..
! .. 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)
! ..
tail = .true.
......
eigen_secvar/aline.F90
View file @ e169e840
......@@ -53,7 +53,7 @@ CONTAINS
INTEGER, INTENT (OUT):: ne
! ..
! .. Array Arguments ..
REAL, INTENT (IN) :: el(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd)
REAL, INTENT (IN) :: el(0:atoms%lmaxd,atoms%ntype,input%jspins)
REAL, INTENT (OUT) :: eig(DIMENSION%neigd)
TYPE(t_mat),INTENT(IN):: hmat,smat
......@@ -140,10 +140,10 @@ CONTAINS
!
CALL timestart("aline: hssr_wu")
IF (l_real) THEN
CALL hssr_wu(atoms,DIMENSION,sym, jsp,el,ne,usdus,lapw,&
CALL hssr_wu(atoms,DIMENSION,sym, jsp,el,ne,usdus,lapw,input,&
tlmplm, acof,bcof,ccof, h_r,s_r)
ELSE
CALL hssr_wu(atoms,DIMENSION,sym, jsp,el,ne,usdus,lapw,&
CALL hssr_wu(atoms,DIMENSION,sym, jsp,el,ne,usdus,lapw,input,&
tlmplm, acof,bcof,ccof, h_c=h_c,s_c=s_c)
ENDIF
......
eigen_secvar/hssr_wu.F90
View file @ e169e840
......@@ -8,7 +8,7 @@ MODULE m_hssrwu
! r. wu 1992
!*********************************************************************
CONTAINS
SUBROUTINE hssr_wu(atoms,DIMENSION,sym, jsp,el,ne,usdus,lapw,&
SUBROUTINE hssr_wu(atoms,DIMENSION,sym, jsp,el,ne,usdus,lapw,input,&
tlmplm,acof,bcof,ccof, h_r,s_r,h_c,s_c)
!
USE m_types
......@@ -20,12 +20,13 @@ CONTAINS
TYPE(t_usdus),INTENT(IN) :: usdus
TYPE(t_tlmplm),INTENT(IN) :: tlmplm
TYPE(t_lapw),INTENT(IN) :: lapw
TYPE(t_input),INTENT(IN) :: input
! ..
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: jsp,ne
! ..
! .. Array Arguments ..
REAL, INTENT (IN) :: el(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd)
REAL, INTENT (IN) :: el(0:atoms%lmaxd,atoms%ntype,input%jspins)
COMPLEX, INTENT (IN) :: acof(DIMENSION%neigd,0:DIMENSION%lmd,atoms%nat)
COMPLEX, INTENT (IN) :: bcof(DIMENSION%neigd,0:DIMENSION%lmd,atoms%nat)
COMPLEX, INTENT (IN) :: ccof(-atoms%llod:atoms%llod,DIMENSION%neigd,atoms%nlod,atoms%nat)
......
eigen_soc/alineso.F90
View file @ e169e840
......@@ -53,7 +53,7 @@ CONTAINS
! ..
! .. Local Arrays ..
INTEGER :: nsz(2)
REAL :: eig(DIMENSION%neigd,DIMENSION%jspd),s(3)
REAL :: eig(DIMENSION%neigd,input%jspins),s(3)
REAL, ALLOCATABLE :: rwork(:)
COMPLEX,ALLOCATABLE :: cwork(:),chelp(:,:,:,:,:)
COMPLEX,ALLOCATABLE :: ahelp(:,:,:,:),bhelp(:,:,:,:)
......@@ -61,7 +61,7 @@ CONTAINS
COMPLEX,ALLOCATABLE :: hso(:,:),hsomtx(:,:,:,:)
COMPLEX,ALLOCATABLE :: sigma_xc_apw(:,:),sigma_xc(:,:)
TYPE(t_mat)::zmat(dimension%jspd)
TYPE(t_mat)::zmat(input%jspins)
! ..
! .. External Subroutines ..
EXTERNAL CPP_LAPACK_cheev
......@@ -76,7 +76,7 @@ CONTAINS
l_real=sym%invs.and..not.noco%l_noco.and..not.(noco%l_soc.and.atoms%n_u>0)
zmat%l_real=l_real
zMat(1:dimension%jspd)%matsize1=lapw%nv(1:dimension%jspd)+atoms%nlotot
zMat(1:input%jspins)%matsize1=lapw%nv(1:input%jspins)+atoms%nlotot
zmat%matsize2=dimension%neigd
INQUIRE (4649,opened=l_socvec)
......@@ -232,7 +232,7 @@ CONTAINS
IF( l_qsgw ) THEN
nbas = lapw%nv(1) + atoms%nlotot
WRITE(*,'(A,I3,A,I5,A)') 'Read fleur.qsgw (',nk,',',nbas,')'
IF( DIMENSION%jspd .EQ. 2 ) STOP 'alineso: GW+noco not implemented.'
IF( input%jspins .EQ. 2 ) STOP 'alineso: GW+noco not implemented.'
ALLOCATE ( sigma_xc(2*nsz(1),2*nsz(1)) )
ALLOCATE ( sigma_xc_apw(nbas,nbas) )
INQUIRE(667,opened=l_open)
......
eigen_soc/eigenso.F90
View file @ e169e840
......@@ -84,11 +84,11 @@ CONTAINS
! now the definition of rotation matrices
! is equivalent to the def in the noco-routines
ALLOCATE( usdus%us(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd), usdus%dus(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd),&
usdus%uds(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd),usdus%duds(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd),&
usdus%ddn(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd),&
usdus%ulos(atoms%nlod,atoms%ntype,DIMENSION%jspd),usdus%dulos(atoms%nlod,atoms%ntype,DIMENSION%jspd),&
usdus%uulon(atoms%nlod,atoms%ntype,DIMENSION%jspd),usdus%dulon(atoms%nlod,atoms%ntype,DIMENSION%jspd))
ALLOCATE( usdus%us(0:atoms%lmaxd,atoms%ntype,input%jspins), usdus%dus(0:atoms%lmaxd,atoms%ntype,input%jspins),&
usdus%uds(0:atoms%lmaxd,atoms%ntype,input%jspins),usdus%duds(0:atoms%lmaxd,atoms%ntype,input%jspins),&
usdus%ddn(0:atoms%lmaxd,atoms%ntype,input%jspins),&
usdus%ulos(atoms%nlod,atoms%ntype,input%jspins),usdus%dulos(atoms%nlod,atoms%ntype,input%jspins),&
usdus%uulon(atoms%nlod,atoms%ntype,input%jspins),usdus%dulon(atoms%nlod,atoms%ntype,input%jspins))
IF (input%l_wann.OR.l_socvec) THEN
wannierspin = 2
......
eigen_soc/hsoham.F90
View file @ e169e840
......@@ -27,7 +27,7 @@ CONTAINS
! ..
INTEGER, INTENT (IN) :: nat_start,nat_stop,n_rank,n_size,SUB_COMM,neigd
! .. Array Arguments ..
INTEGER, INTENT (IN) :: nsz(:)!(dimension%jspd)
INTEGER, INTENT (IN) :: nsz(:)!(input%jspins)
COMPLEX, INTENT (IN) :: ahelp((atoms%lmaxd+2)*atoms%lmaxd,nat_stop-nat_start+1,neigd,input%jspins)
COMPLEX, INTENT (IN) :: bhelp((atoms%lmaxd+2)*atoms%lmaxd,nat_stop-nat_start+1,neigd,input%jspins)
COMPLEX, INTENT (IN) :: chelp(-atoms%llod:atoms%llod,neigd,atoms%nlod,nat_stop-nat_start+1,input%jspins)
......
eigen_soc/hsohelp.F90
View file @ e169e840
......@@ -41,18 +41,18 @@ CONTAINS
! ..
INTEGER, INTENT (IN) :: nat_start,nat_stop,nat_l
! .. Array Arguments ..
INTEGER, INTENT (IN) :: nsz(DIMENSION%jspd)
COMPLEX, INTENT (INOUT) :: zso(:,:,:)!DIMENSION%nbasfcn,2*DIMENSION%neigd,DIMENSION%jspd)
INTEGER, INTENT (IN) :: nsz(input%jspins)
COMPLEX, INTENT (INOUT) :: zso(:,:,:)!DIMENSION%nbasfcn,2*DIMENSION%neigd,input%jspins)
COMPLEX, INTENT (OUT):: ahelp(atoms%lmaxd*(atoms%lmaxd+2),nat_l,DIMENSION%neigd,input%jspins)
COMPLEX, INTENT (OUT):: bhelp(atoms%lmaxd*(atoms%lmaxd+2),nat_l,DIMENSION%neigd,input%jspins)
COMPLEX, INTENT (OUT):: chelp(-atoms%llod :atoms%llod, DIMENSION%neigd,atoms%nlod,nat_l,input%jspins)
TYPE(t_mat),INTENT(IN) :: zmat(:) ! (DIMENSION%nbasfcn,DIMENSION%neigd,DIMENSION%jspd)
TYPE(t_mat),INTENT(IN) :: zmat(:) ! (DIMENSION%nbasfcn,DIMENSION%neigd,input%jspins)
!-odim
!+odim
! ..
! .. Locals ..
TYPE(t_mat) :: zMat_local
INTEGER ispin ,l,n ,na,ie,lm,ll1,nv1(DIMENSION%jspd),m,lmd
INTEGER ispin ,l,n ,na,ie,lm,ll1,nv1(input%jspins),m,lmd
INTEGER, ALLOCATABLE :: g1(:,:),g2(:,:),g3(:,:)
COMPLEX, ALLOCATABLE :: acof(:,:,:),bcof(:,:,:)
!
......@@ -62,14 +62,14 @@ CONTAINS
!
! some praparations to match array sizes
!
nv1(1) = lapw%nv(1) ; nv1(DIMENSION%jspd) = lapw%nv(1)
ALLOCATE (g1(DIMENSION%nvd,DIMENSION%jspd))
ALLOCATE (g2(DIMENSION%nvd,DIMENSION%jspd))
ALLOCATE (g3(DIMENSION%nvd,DIMENSION%jspd))
nv1(1) = lapw%nv(1) ; nv1(input%jspins) = lapw%nv(1)
ALLOCATE (g1(DIMENSION%nvd,input%jspins))
ALLOCATE (g2(DIMENSION%nvd,input%jspins))
ALLOCATE (g3(DIMENSION%nvd,input%jspins))
g1 = 0 ; g2 = 0 ; g3 = 0
g1(:SIZE(lapw%k1,1),1) = lapw%k1(:SIZE(lapw%k1,1),1) ; g1(:SIZE(lapw%k1,1),DIMENSION%jspd) = lapw%k1(:SIZE(lapw%k1,1),1)
g2(:SIZE(lapw%k1,1),1) = lapw%k2(:SIZE(lapw%k1,1),1) ; g2(:SIZE(lapw%k1,1),DIMENSION%jspd) = lapw%k2(:SIZE(lapw%k1,1),1)
g3(:SIZE(lapw%k1,1),1) = lapw%k3(:SIZE(lapw%k1,1),1) ; g3(:SIZE(lapw%k1,1),DIMENSION%jspd) = lapw%k3(:SIZE(lapw%k1,1),1)
g1(:SIZE(lapw%k1,1),1) = lapw%k1(:SIZE(lapw%k1,1),1) ; g1(:SIZE(lapw%k1,1),input%jspins) = lapw%k1(:SIZE(lapw%k1,1),1)
g2(:SIZE(lapw%k1,1),1) = lapw%k2(:SIZE(lapw%k1,1),1) ; g2(:SIZE(lapw%k1,1),input%jspins) = lapw%k2(:SIZE(lapw%k1,1),1)
g3(:SIZE(lapw%k1,1),1) = lapw%k3(:SIZE(lapw%k1,1),1) ; g3(:SIZE(lapw%k1,1),input%jspins) = lapw%k3(:SIZE(lapw%k1,1),1)
chelp(:,:,:,:,input%jspins) = CMPLX(0.0,0.0)
......
eigen_soc/sorad.f90
View file @ e169e840
......@@ -30,7 +30,7 @@ CONTAINS
LOGICAL, INTENT (IN) :: spav ! if T, spin-averaged pot is used
! ..
! .. Array Arguments ..
REAL, INTENT (IN) :: vr(:,:)!(atoms%jmtd,dimension%jspd),
REAL, INTENT (IN) :: vr(:,:)!(atoms%jmtd,input%jspins),
! ..
! .. Local Scalars ..
REAL ddn1,e ,ulops,dulops,duds1
......
eigen_soc/spnorb.f90
View file @ e169e840
......@@ -28,7 +28,7 @@ CONTAINS