Commit c2ed4b59 authored by Gregor Michalicek's avatar Gregor Michalicek

Some cleanup

parent fe5a81c5
......@@ -10,7 +10,7 @@ CONTAINS
SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts,&
oneD,hybrid,cell,banddos,sliceplot,xcpot,forcetheo,&
noco,DIMENSION,enpara,sphhar,l_opti,noel,l_kpts)
noco,DIMENSION,enpara,sphhar,l_opti,l_kpts)
USE m_juDFT
USE m_types
......@@ -64,19 +64,15 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
TYPE(t_field), INTENT(INOUT) :: field
LOGICAL, INTENT (OUT) :: l_opti
LOGICAL, INTENT (IN) :: l_kpts
CHARACTER(len=3), ALLOCATABLE, INTENT(IN) :: noel(:)
INTEGER :: i, j, n, na, n1, n2, iType, l, ilo, ikpt
INTEGER :: minNeigd, nv, nv2, kq1, kq2, kq3, jrc, jsp, ii
INTEGER :: i, j, n, na, iType, l, ilo
INTEGER :: minNeigd, jrc, ii
INTEGER :: ios, ntst, ierr
REAL :: sumWeight, rmtmax, zp, radius, dr
REAL :: kmax1, dtild1, dvac1
REAL :: bk(3)
LOGICAL :: l_vca, l_test,l_gga
REAL :: rmtmax, zp, radius, dr
LOGICAL :: l_vca, l_test
INTEGER, ALLOCATABLE :: lmx1(:), nq1(:), nlhtp1(:)
INTEGER, ALLOCATABLE :: jri1(:), lmax1(:)
REAL, ALLOCATABLE :: rmt1(:), dx1(:)
REAL, ALLOCATABLE :: rmt1(:)
#ifdef CPP_MPI
INCLUDE 'mpif.h'
......
......@@ -51,13 +51,13 @@
CHARACTER(len=80), INTENT (IN) :: title
INTEGER nel,i,j, nkptOld
REAL kmax,dtild,dvac1,n1,n2,gam,kmax0,dtild0,dvac0,sumWeight
REAL kmax,dtild,n1,n2,gam,kmax0,dtild0,dvac0,sumWeight
REAL recVecLength, kPointDen(3)
LOGICAL l_test,l_gga,l_exists, l_explicit, l_kpts
REAL dx0(atoms%ntype), rmtTemp(atoms%ntype)
REAL a1Temp(3),a2Temp(3),a3Temp(3)
INTEGER div(3)
INTEGER jri0(atoms%ntype),lmax0(atoms%ntype),nlo0(atoms%ntype),llo0(atoms%nlod,atoms%ntype)
INTEGER jri0(atoms%ntype),lmax0(atoms%ntype)
CHARACTER(len=1) :: ch_rw
CHARACTER(len=4) :: namex
CHARACTER(len=3) :: noel(atoms%ntype)
......@@ -65,8 +65,7 @@
CHARACTER(len=3) :: latnamTemp
CHARACTER(LEN=20) :: filename
INTEGER nu,iofile
INTEGER iggachk
INTEGER n ,iostat, errorStatus
INTEGER n, errorStatus
REAL scpos ,zc
TYPE(t_banddos)::banddos
......@@ -88,7 +87,6 @@
REAL :: taual_hyb(3,atoms%nat)
INTEGER :: bands
LOGICAL :: l_gamma
INTEGER :: nkpt3(3)
!HF
INTEGER :: xmlElectronStates(29,atoms%ntype)
......
......@@ -84,11 +84,11 @@
INTEGER :: i,n,l,m1,m2,isym,iisym,numSpecies,pc,iAtom,iType
COMPLEX :: cdum
CHARACTER(len=4) :: namex
CHARACTER(len=12) :: relcor, tempNumberString
CHARACTER(len=12) :: relcor
CHARACTER(LEN=20) :: filename
REAL :: a1(3),a2(3),a3(3)
REAL :: dtild, phi_add
LOGICAL :: l_found, l_kpts, l_exist, l_krla
LOGICAL :: l_found, l_kpts, l_exist
#ifdef CPP_MPI
INCLUDE 'mpif.h'
......@@ -203,7 +203,7 @@
CALL timestart("postprocessInput")
CALL postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts,&
oneD,hybrid,cell,banddos,sliceplot,xcpot,forcetheo,&
noco,dimension,enpara,sphhar,l_opti,noel,l_kpts)
noco,dimension,enpara,sphhar,l_opti,l_kpts)
CALL timestop("postprocessInput")
IF (mpi%irank.EQ.0) THEN
......
......@@ -69,13 +69,11 @@ SUBROUTINE pldngen(mpi,sym,stars,atoms,sphhar,vacuum,&
TYPE(t_potden) :: den
! Local Scalars
INTEGER :: nrhomfile=26
INTEGER iden,ivac,ifft2,ifft3,archiveType
INTEGER imz,ityp,iri,ilh,imesh,lh,iq2,iq3,iter
INTEGER imz,ityp,iri,ilh,imesh,iter
REAL cdnup,cdndown,chden,mgden,theta,phi,zero,rho_11,rziw,fermiEnergyTemp
REAL rho_22,rho_21r,rho_21i,rhotot,mx,my,mz,fix,vz_r,vz_i
COMPLEX czero
CHARACTER*8 dop,iop,name(10)
! Local Arrays
!---> off-diagonal part of the density matrix
......@@ -92,6 +90,8 @@ SUBROUTINE pldngen(mpi,sym,stars,atoms,sphhar,vacuum,&
COMPLEX :: cdn21
!---> end of test part
iter = 0 ! This is not clean!
zero = 0.0 ; czero = CMPLX(0.0,0.0)
ifft3 = 27*stars%mx1*stars%mx2*stars%mx3
ifft2 = 9*stars%mx1*stars%mx2
......
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