Commit 529e4e3d authored by Daniel Wortmann's avatar Daniel Wortmann

Started to clean types...

removed: weight, natd, nkpts,nkptd
parent f8449286
......@@ -111,9 +111,9 @@
! .. Array Arguments ..
COMPLEX,INTENT (INOUT) :: qpw(stars%n3d,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%ntypd,DIMENSION%jspd)
REAL, INTENT (INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,DIMENSION%jspd)
REAL, INTENT (INOUT) :: rht(vacuum%nmzd,2,DIMENSION%jspd)
REAL, INTENT (INOUT) :: rh(DIMENSION%msh,atoms%ntypd)
REAL, INTENT (INOUT) :: rh(DIMENSION%msh,atoms%ntype)
! ..
! .. Local Scalars ..
COMPLEX czero,carg,VALUE,slope,ci
......@@ -126,9 +126,9 @@
! ..
! .. Local Arrays ..
COMPLEX, ALLOCATABLE :: qpwc(:)
REAL acoff(atoms%ntypd),alpha(atoms%ntypd),rho_out(2)
REAL rat(DIMENSION%msh,atoms%ntypd)
INTEGER mshc(atoms%ntypd)
REAL acoff(atoms%ntype),alpha(atoms%ntype),rho_out(2)
REAL rat(DIMENSION%msh,atoms%ntype)
INTEGER mshc(atoms%ntype)
REAL fJ(-oneD%odi%M:oneD%odi%M),dfJ(-oneD%odi%M:oneD%odi%M)
! ..
DATA czero /(0.0,0.0)/, zero /0.0/, tol_14 /1.0e-10/!-14
......@@ -175,7 +175,7 @@
! (2) cut_off core tails from noise
!
#ifdef CPP_MPI
CALL MPI_BCAST(rh,DIMENSION%msh*atoms%ntypd,CPP_MPI_REAL,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(rh,DIMENSION%msh*atoms%ntype,CPP_MPI_REAL,0,mpi%mpi_comm,ierr)
#endif
nloop: DO n = 1 , atoms%ntype
IF ((atoms%ncst(n).GT.0).OR.l_st) THEN
......@@ -490,13 +490,13 @@
type(t_mpi) ,intent(in) :: mpi
type(t_dimension),intent(in) :: DIMENSION
type(t_atoms) ,intent(in) :: atoms
integer ,intent(in) :: mshc(atoms%ntypd)
real ,intent(in) :: alpha(atoms%ntypd), tol_14
real ,intent(in) :: rh(DIMENSION%msh,atoms%ntypd)
real ,intent(in) :: acoff(atoms%ntypd)
integer ,intent(in) :: mshc(atoms%ntype)
real ,intent(in) :: alpha(atoms%ntype), tol_14
real ,intent(in) :: rh(DIMENSION%msh,atoms%ntype)
real ,intent(in) :: acoff(atoms%ntype)
type(t_stars) ,intent(in) :: stars
integer ,intent(in) :: method2
real ,intent(in) :: rat(DIMENSION%msh,atoms%ntypd)
real ,intent(in) :: rat(DIMENSION%msh,atoms%ntype)
type(t_cell) ,intent(in) :: cell
type(t_oneD) ,intent(in) :: oneD
type(t_sym) ,intent(in) :: sym
......@@ -551,7 +551,7 @@
END DO
END IF
CALL StructureConst_forAtom(nat1,stars,oneD,sym,&
atoms%neq(n),atoms%natd,atoms%taual,&
atoms%neq(n),atoms%nat,atoms%taual,&
cell,qf,qpwc_at)
#ifdef CPP_MPI
DO k = 1, stars%n3d
......
......@@ -32,7 +32,7 @@
! ..
! .. Array Arguments ..
COMPLEX, INTENT (IN) :: qpw(stars%n3d,input%jspins)
REAL, INTENT (IN) :: rho(:,0:,:,:) !(atoms%jmtd,0:sphhar%nlhd,atoms%ntypd,input%jspins)
REAL, INTENT (IN) :: rho(:,0:,:,:) !(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins)
REAL, INTENT (IN) :: rht(vacuum%nmzd,2,input%jspins)
!-odim
!+odim
......@@ -44,7 +44,7 @@
INTEGER i,ivac,j,jspin,n,nz
! ..
! .. Local Arrays ..
REAL qmt(atoms%ntypd),qvac(2),q2(vacuum%nmz),rht1(vacuum%nmzd,2,input%jspins)
REAL qmt(atoms%ntype),qvac(2),q2(vacuum%nmz),rht1(vacuum%nmzd,2,input%jspins)
INTEGER, ALLOCATABLE :: lengths(:,:)
CHARACTER(LEN=20) :: attributes(6), names(6)
! ..
......
This diff is collapsed.
......@@ -37,17 +37,17 @@ CONTAINS
LOGICAL, INTENT (IN) :: l_mcd,l_evp
! ..
! .. Array Arguments ..
INTEGER, INTENT (IN) :: ncore(atoms%ntypd)
INTEGER, INTENT (IN) :: ncore(atoms%ntype)
REAL, INTENT (IN) :: eig(:)!(dimension%neigd),
REAL, INTENT (IN) :: we(noccbd)
COMPLEX, INTENT (IN) :: ccof(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%natd)
COMPLEX, INTENT (IN) :: acof(:,0:,:)!(noccbd,0:dimension%lmd,atoms%natd)
COMPLEX, INTENT (IN) :: bcof(:,0:,:)!(noccbd,0:dimension%lmd,atoms%natd)
COMPLEX, INTENT (IN) :: ccof(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%nat)
COMPLEX, INTENT (IN) :: acof(:,0:,:)!(noccbd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (IN) :: bcof(:,0:,:)!(noccbd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (IN) :: m_mcd(:,:,:,:)!(dimension%nstd,(3+1)**2,3*ntypd ,2)
REAL, INTENT (OUT) :: enerlo(atoms%nlod,atoms%ntypd),sqlo(atoms%nlod,atoms%ntypd)
REAL, INTENT (OUT) :: ener(0:3,atoms%ntypd),sqal(0:3,atoms%ntypd)
REAL, INTENT (OUT) :: qal(0:,:,:)!(0:3,atoms%ntypd,dimension%neigd)
REAL, INTENT (OUT) :: mcd(:,:,:)!(3*atoms%ntypd,dimension%nstd,dimension%neigd)
REAL, INTENT (OUT) :: enerlo(atoms%nlod,atoms%ntype),sqlo(atoms%nlod,atoms%ntype)
REAL, INTENT (OUT) :: ener(0:3,atoms%ntype),sqal(0:3,atoms%ntype)
REAL, INTENT (OUT) :: qal(0:,:,:)!(0:3,atoms%ntype,dimension%neigd)
REAL, INTENT (OUT) :: mcd(:,:,:)!(3*atoms%ntype,dimension%nstd,dimension%neigd)
! ..
! .. Local Scalars ..
......@@ -57,8 +57,8 @@ CONTAINS
COMPLEX suma,sumb,sumab,sumba
! ..
! .. Local Arrays ..
REAL qlo(noccbd,atoms%nlod,atoms%nlod,atoms%ntypd)
REAL qaclo(noccbd,atoms%nlod,atoms%ntypd),qbclo(noccbd,atoms%nlod,atoms%ntypd)
REAL qlo(noccbd,atoms%nlod,atoms%nlod,atoms%ntype)
REAL qaclo(noccbd,atoms%nlod,atoms%ntype),qbclo(noccbd,atoms%nlod,atoms%ntype)
! ..
!
!---> initialize ener, sqal, enerlo and sqlo on first call
......
......@@ -29,10 +29,10 @@ CONTAINS
INTEGER, INTENT (IN) :: itype
! ..
! .. Array Arguments ..
REAL, INTENT (IN) :: chmom(:,:)!(atoms%ntypd,dimension%jspd)
REAL, INTENT (IN) :: alphdiff(atoms%ntypd)
REAL, INTENT (IN) :: vr0(:,:,:)!(atoms%jmtd,atoms%ntypd,jspd)
COMPLEX, INTENT (IN) :: qa21(atoms%ntypd)
REAL, INTENT (IN) :: chmom(:,:)!(atoms%ntype,dimension%jspd)
REAL, INTENT (IN) :: alphdiff(atoms%ntype)
REAL, INTENT (IN) :: vr0(:,:,:)!(atoms%jmtd,atoms%ntype,jspd)
COMPLEX, INTENT (IN) :: qa21(atoms%ntype)
! ..
! .. Local Scalars ..
INTEGER iri
......@@ -42,7 +42,7 @@ CONTAINS
COMPLEX rho21
! ..
! .. Local Arrays ..
REAL b_xc_h(atoms%jmtd),b_xav(atoms%ntypd)
REAL b_xc_h(atoms%jmtd),b_xav(atoms%ntype)
!---> calculated the comp. of the local moment vector
......
......@@ -29,7 +29,7 @@ CONTAINS
REAL, INTENT (IN) :: we(:)!(dimension%neigd)
COMPLEX, INTENT (IN) :: acof(:,0:,:)!(nobd,0:atoms%lmaxd*(lmaxd+2) ,natd)
COMPLEX, INTENT (IN) :: bcof(:,0:,:)!(nobd,0:atoms%lmaxd*(lmaxd+2) ,natd)
COMPLEX, INTENT (IN) :: ccof(-atoms%llod:,:,:,:)!(-llod:llod,nobd,atoms%nlod,atoms%natd)
COMPLEX, INTENT (IN) :: ccof(-atoms%llod:,:,:,:)!(-llod:llod,nobd,atoms%nlod,atoms%nat)
COMPLEX, INTENT (INOUT) :: n_mmp(-3:3,-3:3,atoms%n_u)
! ..
! .. Local Scalars ..
......
......@@ -103,9 +103,9 @@ CONTAINS
INTEGER,INTENT(IN) :: ikpt,jspin
COMPLEX,INTENT(INOUT) :: qpw(:,:) !(stars%n3d,dimension%jspd)
COMPLEX,INTENT(INOUT) :: cdom(:)!(stars%n3d)
REAL,INTENT(OUT) :: qis(:,:,:) !(dimension%neigd,kpts%nkptd,dimension%jspd)
COMPLEX, INTENT (INOUT) :: f_b8(3,atoms%ntypd)
REAL, INTENT (INOUT) :: forces(:,:,:) !(3,atoms%ntypd,dimension%jspd)
REAL,INTENT(OUT) :: qis(:,:,:) !(dimension%neigd,kpts%nkpt,dimension%jspd)
COMPLEX, INTENT (INOUT) :: f_b8(3,atoms%ntype)
REAL, INTENT (INOUT) :: forces(:,:,:) !(3,atoms%ntype,dimension%jspd)
!
!-----> LOCAL VARIABLES
!
......
......@@ -21,7 +21,7 @@ CONTAINS
! ..
! .. Array Arguments ..
INTEGER, INTENT (IN) :: kv(3)
INTEGER, INTENT (IN) :: nmtsl1(atoms%ntypd)
INTEGER, INTENT (IN) :: nmtsl1(atoms%ntype)
! ..
! .. Local Scalars ..
COMPLEX s1,sfs
......
......@@ -26,9 +26,9 @@ CONTAINS
INTEGER, INTENT (IN) :: ne,isp ,nsl
! ..
! .. Array Arguments ..
INTEGER, INTENT (IN) :: nmtsl(atoms%ntypd,nsl)
REAL, INTENT (IN) :: volintsl(atoms%natd)
REAL, INTENT (IN) :: zsl(2,atoms%natd) ,volsl(atoms%natd)
INTEGER, INTENT (IN) :: nmtsl(atoms%ntype,nsl)
REAL, INTENT (IN) :: volintsl(atoms%nat)
REAL, INTENT (IN) :: zsl(2,atoms%nat) ,volsl(atoms%nat)
REAL, INTENT (OUT):: qintslk(:,:)!(nsl,dimension%neigd)
LOGICAL,OPTIONAL, INTENT (IN) :: realdata
! ..
......
......@@ -21,10 +21,10 @@ CONTAINS
INTEGER, INTENT (IN) :: nsl,nsld
! ..
! .. Array Arguments ..
COMPLEX, INTENT (IN) :: ccof(-atoms%llod:atoms%llod,nobd,atoms%nlod,atoms%natd)
COMPLEX, INTENT (IN) :: acof(:,0:,:)!(nobd,0:dimension%lmd,atoms%natd)
COMPLEX, INTENT (IN) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%natd)
INTEGER, INTENT (IN) :: nmtsl(atoms%ntypd,atoms%natd)
COMPLEX, INTENT (IN) :: ccof(-atoms%llod:atoms%llod,nobd,atoms%nlod,atoms%nat)
COMPLEX, INTENT (IN) :: acof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (IN) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat)
INTEGER, INTENT (IN) :: nmtsl(atoms%ntype,atoms%nat)
REAL, INTENT (OUT) :: qmtslk(:,:)!(nsl,dimension%neigd)
! ..
! .. Local Scalars ..
......@@ -41,9 +41,9 @@ CONTAINS
INTRINSIC conjg,cmplx
ALLOCATE ( qlo(nobd,atoms%nlod,atoms%ntypd),qmt(atoms%ntypd,SIZE(qmtslk,2)) )
ALLOCATE ( qaclo(nobd,atoms%nlod,atoms%ntypd),qbclo(nobd,atoms%nlod,atoms%ntypd) )
ALLOCATE ( qmttot(atoms%ntypd,SIZE(qmtslk,2)),qmtlo(atoms%ntypd,SIZE(qmtslk,2)) )
ALLOCATE ( qlo(nobd,atoms%nlod,atoms%ntype),qmt(atoms%ntype,SIZE(qmtslk,2)) )
ALLOCATE ( qaclo(nobd,atoms%nlod,atoms%ntype),qbclo(nobd,atoms%nlod,atoms%ntype) )
ALLOCATE ( qmttot(atoms%ntype,SIZE(qmtslk,2)),qmtlo(atoms%ntype,SIZE(qmtslk,2)) )
!
!---> l-decomposed density for each valence state
!
......
......@@ -19,14 +19,14 @@ CONTAINS
INTEGER, INTENT (IN) :: noccbd
! ..
! .. Array Arguments ..
REAL, INTENT (INout) :: we(noccbd),qal(0:,:,:,:)!(0:3,atoms%ntypd,DIMENSION%neigd,input%jspins)
REAL, INTENT (IN) :: uloulopn21(atoms%nlod,atoms%nlod,atoms%ntypd)
COMPLEX, INTENT (IN) :: ccof(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%natd,input%jspins)
COMPLEX, INTENT (IN) :: acof(:,0:,:,:)!(noccbd,0:DIMENSION%lmd,atoms%natd,input%jspins)
COMPLEX, INTENT (IN) :: bcof(:,0:,:,:)!(noccbd,0:DIMENSION%lmd,atoms%natd,input%jspins)
REAL, INTENT (OUT) :: qmat(0:,:,:,:)!(0:3,atoms%ntypd,DIMENSION%neigd,4)
TYPE (t_mt21), INTENT (IN) :: mt21(0:atoms%lmaxd,atoms%ntypd)
TYPE (t_lo21), INTENT (IN) :: lo21(0:atoms%lmaxd,atoms%ntypd)
REAL, INTENT (INout) :: we(noccbd),qal(0:,:,:,:)!(0:3,atoms%ntype,DIMENSION%neigd,input%jspins)
REAL, INTENT (IN) :: uloulopn21(atoms%nlod,atoms%nlod,atoms%ntype)
COMPLEX, INTENT (IN) :: ccof(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%nat,input%jspins)
COMPLEX, INTENT (IN) :: acof(:,0:,:,:)!(noccbd,0:DIMENSION%lmd,atoms%nat,input%jspins)
COMPLEX, INTENT (IN) :: bcof(:,0:,:,:)!(noccbd,0:DIMENSION%lmd,atoms%nat,input%jspins)
REAL, INTENT (OUT) :: qmat(0:,:,:,:)!(0:3,atoms%ntype,DIMENSION%neigd,4)
TYPE (t_mt21), INTENT (IN) :: mt21(0:atoms%lmaxd,atoms%ntype)
TYPE (t_lo21), INTENT (IN) :: lo21(0:atoms%lmaxd,atoms%ntype)
! ..
! .. Local Scalars ..
......@@ -38,10 +38,10 @@ CONTAINS
! ..
! .. Local Arrays ..
COMPLEX qlo(noccbd,atoms%nlod,atoms%nlod,atoms%ntypd)
COMPLEX qaclo(noccbd,atoms%nlod,atoms%ntypd),qbclo(noccbd,atoms%nlod,atoms%ntypd)
COMPLEX qcloa(noccbd,atoms%nlod,atoms%ntypd),qclob(noccbd,atoms%nlod,atoms%ntypd)
COMPLEX qal21(0:3,atoms%ntypd,size(qmat,3))
COMPLEX qlo(noccbd,atoms%nlod,atoms%nlod,atoms%ntype)
COMPLEX qaclo(noccbd,atoms%nlod,atoms%ntype),qbclo(noccbd,atoms%nlod,atoms%ntype)
COMPLEX qcloa(noccbd,atoms%nlod,atoms%ntype),qclob(noccbd,atoms%nlod,atoms%ntype)
COMPLEX qal21(0:3,atoms%ntype,size(qmat,3))
COMPLEX q_loc(2,2),q_hlp(2,2),chi(2,2)
! ..
! .. Intrinsic Functions ..
......
......@@ -39,7 +39,7 @@ CONTAINS
! ..
! .. Array Arguments ..
COMPLEX, INTENT (IN) :: qpwc(stars%n3d)
REAL, INTENT (INOUT) :: rho(:,0:,:,:) !(atoms%jmtd,0:sphhar%nlhd,atoms%ntypd,dimension%jspd)
REAL, INTENT (INOUT) :: rho(:,0:,:,:) !(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,dimension%jspd)
!-odim
!+odim
! ..
......@@ -51,9 +51,9 @@ CONTAINS
COMPLEX cp,sm,cprr2
! ..
! .. Local Arrays ..
COMPLEX pylm( (atoms%lmaxd+1)**2,atoms%ntypd ) !,bsl_c(atoms%jmtd,0:lmaxd)
COMPLEX pylm( (atoms%lmaxd+1)**2,atoms%ntype ) !,bsl_c(atoms%jmtd,0:lmaxd)
REAL bsl(0:atoms%lmaxd),bsl_r(atoms%jmtd,0:atoms%lmaxd),bsl_i(atoms%jmtd,0:atoms%lmaxd)
INTEGER mr(atoms%ntypd),lmx(atoms%ntypd),lmxx(atoms%ntypd),ntypsy_o(atoms%ntypd)
INTEGER mr(atoms%ntype),lmx(atoms%ntype),lmxx(atoms%ntype),ntypsy_o(atoms%ntype)
! ..
!$ REAL,ALLOCATABLE :: rho_tmp(:,:,:)
......@@ -129,7 +129,7 @@ CONTAINS
ELSE
!-odim
CALL od_phasy(&
& atoms%ntypd,stars%n3d,atoms%natd,atoms%lmaxd,atoms%ntype,atoms%neq,atoms%lmax,&
& atoms%ntype,stars%n3d,atoms%nat,atoms%lmaxd,atoms%ntype,atoms%neq,atoms%lmax,&
& atoms%taual,cell%bmat,stars%kv3,k,oneD%odi,oneD%ods,&
& pylm) !keep
!+odim
......
......@@ -35,7 +35,7 @@ CONTAINS
REAL zs
! ..
! ..Local Arrays
REAL znz(atoms%natd)
REAL znz(atoms%nat)
! ..
! ----------------------------------------------
REAL,PARAMETER:: epsz=1.e-3
......@@ -58,7 +58,7 @@ CONTAINS
ENDDO
ENDDO
nsld = nz
IF(nsld>atoms%natd) CALL juDFT_error("nsld.GT.atoms%natd ",calledby="slab_dim")
IF(nsld>atoms%nat) CALL juDFT_error("nsld.GT.atoms%nat ",calledby="slab_dim")
!
END SUBROUTINE slab_dim
END MODULE m_slabdim
......
......@@ -42,7 +42,7 @@ CONTAINS
INTEGER, INTENT (OUT) :: nsl
! ..
! ..Array Arguments
INTEGER, INTENT (OUT) :: nmtsl(atoms%ntypd,nsld),nslat(atoms%natd,nsld)
INTEGER, INTENT (OUT) :: nmtsl(atoms%ntype,nsld),nslat(atoms%nat,nsld)
REAL, INTENT (OUT) :: zsl(2,nsld),volsl(nsld)
REAL, INTENT (OUT) :: volintsl(nsld)
! ..
......
......@@ -76,8 +76,8 @@ CONTAINS
REAL, INTENT (IN) :: evac(2,DIMENSION%jspd)
COMPLEX, INTENT (INOUT):: rhtxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,DIMENSION%jspd)
REAL, INTENT (INOUT):: rht(vacuum%nmzd,2,DIMENSION%jspd)
REAL, INTENT (OUT) :: qvlay(DIMENSION%neigd,vacuum%layerd,2,kpts%nkptd,DIMENSION%jspd)
REAL qvac(DIMENSION%neigd,2,kpts%nkptd,DIMENSION%jspd),we(DIMENSION%neigd),vz(vacuum%nmzd,2),vz0(2)
REAL, INTENT (OUT) :: qvlay(DIMENSION%neigd,vacuum%layerd,2,kpts%nkpt,DIMENSION%jspd)
REAL qvac(DIMENSION%neigd,2,kpts%nkpt,DIMENSION%jspd),we(DIMENSION%neigd),vz(vacuum%nmzd,2),vz0(2)
COMPLEX, INTENT (INOUT):: cdomvz(vacuum%nmzd,2)
COMPLEX, INTENT (INOUT):: cdomvxy(vacuum%nmzxyd,oneD%odi%n2d-1,2)
!
......
......@@ -37,17 +37,17 @@ CONTAINS
COMPLEX, INTENT (IN) :: phase
! ..
! .. Array Arguments ..
INTEGER, INTENT (IN) :: nbasf0(atoms%nlod,atoms%natd)
REAL, INTENT (IN) :: alo1(atoms%nlod,atoms%ntypd),blo1(atoms%nlod,atoms%ntypd)
REAL, INTENT (IN) :: clo1(atoms%nlod,atoms%ntypd)
INTEGER, INTENT (IN) :: nbasf0(atoms%nlod,atoms%nat)
REAL, INTENT (IN) :: alo1(atoms%nlod,atoms%ntype),blo1(atoms%nlod,atoms%ntype)
REAL, INTENT (IN) :: clo1(atoms%nlod,atoms%ntype)
COMPLEX, INTENT (IN) :: ylm( (atoms%lmaxd+1)**2 )
COMPLEX, INTENT (IN) :: ccchi(2)
INTEGER, INTENT (IN) :: kvec(2*(2*atoms%llod+1),atoms%nlod )
LOGICAL, INTENT (OUT) :: enough(atoms%natd)
COMPLEX, INTENT (INOUT) :: acof(:,0:,:)!(nobd,0:dimension%lmd,atoms%natd)
COMPLEX, INTENT (INOUT) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%natd)
COMPLEX, INTENT (INOUT) :: ccof(-atoms%llod:,:,:,:)!(-atoms%llod:atoms%llod,nobd,atoms%nlod,atoms%natd)
INTEGER, INTENT (INOUT) :: nkvec(atoms%nlod,atoms%natd)
LOGICAL, INTENT (OUT) :: enough(atoms%nat)
COMPLEX, INTENT (INOUT) :: acof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (INOUT) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (INOUT) :: ccof(-atoms%llod:,:,:,:)!(-atoms%llod:atoms%llod,nobd,atoms%nlod,atoms%nat)
INTEGER, INTENT (INOUT) :: nkvec(atoms%nlod,atoms%nat)
! ..
! .. Local Scalars ..
COMPLEX ctmp,term1
......
......@@ -30,14 +30,14 @@ CONTAINS
COMPLEX, INTENT (IN) :: phase
! ..
! .. Array Arguments ..
INTEGER, INTENT (IN) :: nbasf0(atoms%nlod,atoms%natd)
REAL, INTENT (IN) :: alo1(atoms%nlod,atoms%ntypd),blo1(atoms%nlod,atoms%ntypd)
REAL, INTENT (IN) :: clo1(atoms%nlod,atoms%ntypd)
INTEGER, INTENT (IN) :: nbasf0(atoms%nlod,atoms%nat)
REAL, INTENT (IN) :: alo1(atoms%nlod,atoms%ntype),blo1(atoms%nlod,atoms%ntype)
REAL, INTENT (IN) :: clo1(atoms%nlod,atoms%ntype)
COMPLEX, INTENT (IN) :: ylm( (atoms%lmaxd+1)**2 )
INTEGER, INTENT (IN) :: kvec(2*(2*atoms%llod+1) ,atoms%natd)
LOGICAL, INTENT (OUT) :: enough(atoms%natd)
COMPLEX, INTENT (INOUT) :: bascof_lo(3,-atoms%llod:atoms%llod,4*atoms%llod+2,atoms%nlod,atoms%natd)
INTEGER, INTENT (INOUT) :: nkvec(atoms%nlod,atoms%natd)
INTEGER, INTENT (IN) :: kvec(2*(2*atoms%llod+1) ,atoms%nat)
LOGICAL, INTENT (OUT) :: enough(atoms%nat)
COMPLEX, INTENT (INOUT) :: bascof_lo(3,-atoms%llod:atoms%llod,4*atoms%llod+2,atoms%nlod,atoms%nat)
INTEGER, INTENT (INOUT) :: nkvec(atoms%nlod,atoms%nat)
! ..
! .. Local Scalars ..
......
......@@ -33,22 +33,22 @@ CONTAINS
COMPLEX, INTENT (IN) :: phase
! ..
! .. Array Arguments ..
INTEGER, INTENT (IN) :: nbasf0(atoms%nlod,atoms%natd)
INTEGER, INTENT (IN) :: nbasf0(atoms%nlod,atoms%nat)
INTEGER, INTENT (IN) :: kvec(2*(2*atoms%llod+1),atoms%nlod)
REAL, INTENT (IN) :: alo1(atoms%nlod,atoms%ntypd),blo1(atoms%nlod,atoms%ntypd)
REAL, INTENT (IN) :: clo1(atoms%nlod,atoms%ntypd)
REAL, INTENT (IN) :: alo1(atoms%nlod,atoms%ntype),blo1(atoms%nlod,atoms%ntype)
REAL, INTENT (IN) :: clo1(atoms%nlod,atoms%ntype)
REAL, INTENT (IN) :: fgp(3)
COMPLEX, INTENT (IN) :: ylm( (atoms%lmaxd+1)**2 ),ccchi(2)
COMPLEX, INTENT (INOUT) :: acof(:,0:,:)!(nobd,0:dimension%lmd,atoms%natd)
COMPLEX, INTENT (INOUT) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%natd)
COMPLEX, INTENT (INOUT) :: ccof(-atoms%llod:,:,:,:)!(-llod:llod,nobd,atoms%nlod,atoms%natd)
COMPLEX, INTENT (INOUT) :: acof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (INOUT) :: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (INOUT) :: ccof(-atoms%llod:,:,:,:)!(-llod:llod,nobd,atoms%nlod,atoms%nat)
COMPLEX, INTENT (INOUT) :: acoflo(-atoms%llod:,:,:,:)
COMPLEX, INTENT (INOUT) :: bcoflo(-atoms%llod:,:,:,:)
COMPLEX, INTENT (INOUT) :: aveccof(:,:,0:,:)!(3,nobd,0:dimension%lmd,atoms%natd)
COMPLEX, INTENT (INOUT) :: bveccof(:,:,0:,:)!(3,nobd,0:dimension%lmd,atoms%natd)
COMPLEX, INTENT (INOUT) :: cveccof(:,-atoms%llod:,:,:,:)!(3,-atoms%llod:llod,nobd,atoms%nlod,atoms%natd)
LOGICAL, INTENT (OUT) :: enough(atoms%natd)
INTEGER, INTENT (INOUT) :: nkvec(atoms%nlod,atoms%natd)
COMPLEX, INTENT (INOUT) :: aveccof(:,:,0:,:)!(3,nobd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (INOUT) :: bveccof(:,:,0:,:)!(3,nobd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (INOUT) :: cveccof(:,-atoms%llod:,:,:,:)!(3,-atoms%llod:llod,nobd,atoms%nlod,atoms%nat)
LOGICAL, INTENT (OUT) :: enough(atoms%nat)
INTEGER, INTENT (INOUT) :: nkvec(atoms%nlod,atoms%nat)
LOGICAL,OPTIONAL,INTENT(IN) ::realdata
! ..
! .. Local Scalars ..
......
......@@ -35,9 +35,9 @@ CONTAINS
! .. Array Arguments ..
INTEGER, INTENT (IN) :: kveclo(atoms%nlotot)
REAL, INTENT (IN) :: bkpt(3)
COMPLEX, INTENT (OUT):: acof(:,0:,:)!(nobd,0:dimension%lmd,atoms%natd)
COMPLEX, INTENT (OUT):: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%natd)
COMPLEX, INTENT (OUT):: ccof(-atoms%llod:,:,:,:)!(-llod:llod,nobd,atoms%nlod,atoms%natd)
COMPLEX, INTENT (OUT):: acof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (OUT):: bcof(:,0:,:)!(nobd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (OUT):: ccof(-atoms%llod:,:,:,:)!(-llod:llod,nobd,atoms%nlod,atoms%nat)
! ..
! .. Local Scalars ..
COMPLEX cexp,phase,c_0,c_1,c_2,ci
......@@ -46,15 +46,15 @@ CONTAINS
INTEGER inv_f,ie,ilo,kspin,iintsp,nintsp,nvmax,lo,inap
! ..
! .. Local Arrays ..
INTEGER kvec(2*(2*atoms%llod+1),atoms%nlod,atoms%natd )
INTEGER nbasf0(atoms%nlod,atoms%natd),nkvec(atoms%nlod,atoms%natd)
INTEGER kvec(2*(2*atoms%llod+1),atoms%nlod,atoms%nat )
INTEGER nbasf0(atoms%nlod,atoms%nat),nkvec(atoms%nlod,atoms%nat)
REAL dfj(0:atoms%lmaxd),fj(0:atoms%lmaxd),fk(3),fkp(3),fkr(3)
REAL alo1(atoms%nlod,atoms%ntypd),blo1(atoms%nlod,atoms%ntypd),clo1(atoms%nlod,atoms%ntypd)
REAL alo1(atoms%nlod,atoms%ntype),blo1(atoms%nlod,atoms%ntype),clo1(atoms%nlod,atoms%ntype)
COMPLEX ylm( (atoms%lmaxd+1)**2 )
COMPLEX ccchi(2,2)
!$ COMPLEX, ALLOCATABLE :: acof_loc(:,:), bcof_loc(:,:)
!$ COMPLEX, ALLOCATABLE :: acof_inv(:,:), bcof_inv(:,:)
LOGICAL enough(atoms%natd),apw(0:atoms%lmaxd,atoms%ntypd)
LOGICAL enough(atoms%nat),apw(0:atoms%lmaxd,atoms%ntype)
REAL, ALLOCATABLE :: work_r(:)
COMPLEX, ALLOCATABLE :: work_c(:)
......
......@@ -30,9 +30,9 @@ CONTAINS
! .. Array Arguments ..
INTEGER, INTENT (IN) :: kveclo(atoms%nlotot)
REAL, INTENT (IN) :: bkpt(3)
COMPLEX, INTENT (OUT):: a(:,0:,:)!(dimension%nvd,0:dimension%lmd,atoms%natd)
COMPLEX, INTENT (OUT):: b(:,0:,:)!(dimension%nvd,0:dimension%lmd,atoms%natd)
COMPLEX, INTENT (OUT):: bascof_lo(3,-atoms%llod:atoms%llod,4*atoms%llod+2,atoms%nlod,atoms%natd)
COMPLEX, INTENT (OUT):: a(:,0:,:)!(dimension%nvd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (OUT):: b(:,0:,:)!(dimension%nvd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (OUT):: bascof_lo(3,-atoms%llod:atoms%llod,4*atoms%llod+2,atoms%nlod,atoms%nat)
! .. Local Scalars ..
COMPLEX phase,c_0,c_1,c_2,ci
REAL const,df,r1,s,tmk,wronk
......@@ -41,12 +41,12 @@ CONTAINS
INTEGER nk_lo_sv,nk_lo,m
! ..
! .. Local Arrays ..
INTEGER kvec(2*(2*atoms%llod+1),atoms%nlod,atoms%natd )
INTEGER nbasf0(atoms%nlod,atoms%natd),nkvec(atoms%nlod,atoms%natd)
INTEGER kvec(2*(2*atoms%llod+1),atoms%nlod,atoms%nat )
INTEGER nbasf0(atoms%nlod,atoms%nat),nkvec(atoms%nlod,atoms%nat)
REAL dfj(0:atoms%lmaxd),fj(0:atoms%lmaxd),fk(3),fkp(3),fkr(3)
REAL alo1(atoms%nlod,atoms%ntypd),blo1(atoms%nlod,atoms%ntypd),clo1(atoms%nlod,atoms%ntypd)
REAL alo1(atoms%nlod,atoms%ntype),blo1(atoms%nlod,atoms%ntype),clo1(atoms%nlod,atoms%ntype)
COMPLEX ylm( (atoms%lmaxd+1)**2 )
LOGICAL enough(atoms%natd),apw(0:atoms%lmaxd,atoms%ntypd)
LOGICAL enough(atoms%nat),apw(0:atoms%lmaxd,atoms%ntype)
!
......
......@@ -20,9 +20,9 @@ CONTAINS
! ..
! .. Array Arguments ..
COMPLEX, INTENT (INOUT) :: acof(:,0:,:)!(dimension%neigd,0:dimension%lmd,atoms%natd)
COMPLEX, INTENT (INOUT) :: bcof(:,0:,:)!dimension%neigd,0:dimension%lmd,atoms%natd)
COMPLEX, INTENT (INOUT) :: ccof(-atoms%llod:,:,:,:)!(-llod:llod,dimension%neigd,atoms%nlod,atoms%natd)
COMPLEX, INTENT (INOUT) :: acof(:,0:,:)!(dimension%neigd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (INOUT) :: bcof(:,0:,:)!dimension%neigd,0:dimension%lmd,atoms%nat)
COMPLEX, INTENT (INOUT) :: ccof(-atoms%llod:,:,:,:)!(-llod:llod,dimension%neigd,atoms%nlod,atoms%nat)
! ..
! .. Local Scalars ..
INTEGER itype,ineq,iatom,iop,ilo,i,l ,lm,lmp,ifac
......
......@@ -33,37 +33,37 @@ CONTAINS
LOGICAL, INTENT (IN) :: l_fmpl
! ..
! .. Array Arguments ..
REAL, INTENT (IN) :: epar(0:atoms%lmaxd,atoms%ntypd,jspd)
REAL, INTENT (IN) :: vr(atoms%jmtd,atoms%ntypd,jspd)
REAL, INTENT (IN) :: ello(atoms%nlod,atoms%ntypd,jspd)
REAL, INTENT (IN) :: uloulopn(atoms%nlod,atoms%nlod,atoms%ntypd,jsp_start:jsp_end)
REAL, INTENT (IN) :: aclo(atoms%nlod,atoms%ntypd,jsp_start:jsp_end)
REAL, INTENT (IN) :: bclo(atoms%nlod,atoms%ntypd,jsp_start:jsp_end)
REAL, INTENT (IN) :: cclo(atoms%nlod,atoms%nlod,atoms%ntypd,jsp_start:jsp_end)
REAL, INTENT (IN) :: acnmt(0:atoms%lmaxd,atoms%nlod,sphhar%nlhd,atoms%ntypd,jsp_start:jsp_end)
REAL, INTENT (IN) :: bcnmt(0:atoms%lmaxd,atoms%nlod,sphhar%nlhd,atoms%ntypd,jsp_start:jsp_end)
REAL, INTENT (IN) :: ccnmt(atoms%nlod,atoms%nlod,sphhar%nlhd,atoms%ntypd,jsp_start:jsp_end)
REAL, INTENT (IN) :: uu(0:atoms%lmaxd,atoms%ntypd,jsp_start:jsp_end)
REAL, INTENT (IN) :: du(0:atoms%lmaxd,atoms%ntypd,jsp_start:jsp_end)
REAL, INTENT (IN) :: dd(0:atoms%lmaxd,atoms%ntypd,jsp_start:jsp_end)
REAL, INTENT (IN) :: uunmt(0:llpd,sphhar%nlhd,atoms%ntypd,jsp_start:jsp_end)
REAL, INTENT (IN) :: udnmt(0:llpd,sphhar%nlhd,atoms%ntypd,jsp_start:jsp_end)
REAL, INTENT (IN) :: dunmt(0:llpd,sphhar%nlhd,atoms%ntypd,jsp_start:jsp_end)
REAL, INTENT (IN) :: ddnmt(0:llpd,sphhar%nlhd,atoms%ntypd,jsp_start:jsp_end)
REAL, INTENT (IN) :: uloulopn21(atoms%nlod,atoms%nlod,atoms%ntypd)
COMPLEX, INTENT (IN) :: uloulop21(atoms%nlod,atoms%nlod,atoms%ntypd)
COMPLEX, INTENT (IN) :: ddnmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntypd)
COMPLEX, INTENT (IN) :: dunmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntypd)
COMPLEX, INTENT (IN) :: udnmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntypd)
COMPLEX, INTENT (IN) :: uunmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntypd)
REAL, INTENT (OUT) :: chmom(atoms%ntypd,jspd),clmom(3,atoms%ntypd,jspd)
REAL, INTENT (INOUT) :: rho(:,0:,:,:)!(toms%jmtd,0:sphhar%nlhd,atoms%ntypd,jspd)
COMPLEX, INTENT(INOUT) :: qa21(atoms%ntypd)
TYPE (t_orb), INTENT (IN) :: orb(0:atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,atoms%ntypd,jsp_start:jsp_end)
TYPE (t_orbl), INTENT (IN) :: orbl(atoms%nlod,-atoms%llod:atoms%llod,atoms%ntypd,jsp_start:jsp_end)
TYPE (t_orblo),INTENT (IN) :: orblo(atoms%nlod,atoms%nlod,-atoms%llod:atoms%llod,atoms%ntypd,jsp_start:jsp_end)
TYPE (t_mt21), INTENT (IN) :: mt21(0:atoms%lmaxd,atoms%ntypd)
TYPE (t_lo21), INTENT (IN) :: lo21(atoms%nlod,atoms%ntypd)
REAL, INTENT (IN) :: epar(0:atoms%lmaxd,atoms%ntype,jspd)
REAL, INTENT (IN) :: vr(atoms%jmtd,atoms%ntype,jspd)
REAL, INTENT (IN) :: ello(atoms%nlod,atoms%ntype,jspd)
REAL, INTENT (IN) :: uloulopn(atoms%nlod,atoms%nlod,atoms%ntype,jsp_start:jsp_end)
REAL, INTENT (IN) :: aclo(atoms%nlod,atoms%ntype,jsp_start:jsp_end)
REAL, INTENT (IN) :: bclo(atoms%nlod,atoms%ntype,jsp_start:jsp_end)
REAL, INTENT (IN) :: cclo(atoms%nlod,atoms%nlod,atoms%ntype,jsp_start:jsp_end)
REAL, INTENT (IN) :: acnmt(0:atoms%lmaxd,atoms%nlod,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end)
REAL, INTENT (IN) :: bcnmt(0:atoms%lmaxd,atoms%nlod,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end)
REAL, INTENT (IN) :: ccnmt(atoms%nlod,atoms%nlod,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end)
REAL, INTENT (IN) :: uu(0:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end)
REAL, INTENT (IN) :: du(0:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end)
REAL, INTENT (IN) :: dd(0:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end)
REAL, INTENT (IN) :: uunmt(0:llpd,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end)
REAL, INTENT (IN) :: udnmt(0:llpd,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end)
REAL, INTENT (IN) :: dunmt(0:llpd,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end)
REAL, INTENT (IN) :: ddnmt(0:llpd,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end)
REAL, INTENT (IN) :: uloulopn21(atoms%nlod,atoms%nlod,atoms%ntype)
COMPLEX, INTENT (IN) :: uloulop21(atoms%nlod,atoms%nlod,atoms%ntype)
COMPLEX, INTENT (IN) :: ddnmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntype)
COMPLEX, INTENT (IN) :: dunmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntype)
COMPLEX, INTENT (IN) :: udnmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntype)
COMPLEX, INTENT (IN) :: uunmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntype)
REAL, INTENT (OUT) :: chmom(atoms%ntype,jspd),clmom(3,atoms%ntype,jspd)
REAL, INTENT (INOUT) :: rho(:,0:,:,:)!(toms%jmtd,0:sphhar%nlhd,atoms%ntype,jspd)
COMPLEX, INTENT(INOUT) :: qa21(atoms%ntype)
TYPE (t_orb), INTENT (IN) :: orb(0:atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end)
TYPE (t_orbl), INTENT (IN) :: orbl(atoms%nlod,-atoms%llod:atoms%llod,atoms%ntype,jsp_start:jsp_end)
TYPE (t_orblo),INTENT (IN) :: orblo(atoms%nlod,atoms%nlod,-atoms%llod:atoms%llod,atoms%ntype,jsp_start:jsp_end)
TYPE (t_mt21), INTENT (IN) :: mt21(0:atoms%lmaxd,atoms%ntype)
TYPE (t_lo21), INTENT (IN) :: lo21(atoms%nlod,atoms%ntype)
! ..
! .. Local Scalars ..
INTEGER itype,na,nd,l,lp,llp ,lh,j,ispin,noded,nodeu
......@@ -82,21 +82,21 @@ CONTAINS
!
IF (noco%l_mperp) THEN
ALLOCATE ( f(atoms%jmtd,2,0:atoms%lmaxd,jspd),g(atoms%jmtd,2,0:atoms%lmaxd,jspd) )
ALLOCATE ( usdus%us(0:atoms%lmaxd,atoms%ntypd,jspd),usdus%uds(0:atoms%lmaxd,atoms%ntypd,jspd) )
ALLOCATE ( usdus%dus(0:atoms%lmaxd,atoms%ntypd,jspd),usdus%duds(0:atoms%lmaxd,atoms%ntypd,jspd) )
ALLOCATE ( usdus%ddn(0:atoms%lmaxd,atoms%ntypd,jspd) )
ALLOCATE ( usdus%us(0:atoms%lmaxd,atoms%ntype,jspd),usdus%uds(0:atoms%lmaxd,atoms%ntype,jspd) )
ALLOCATE ( usdus%dus(0:atoms%lmaxd,atoms