Commit 4ee714a9 authored by Gregor Michalicek's avatar Gregor Michalicek

Remove some assignments to atoms%n_u + extend t_potden type slightly

parent f0178699
......@@ -75,7 +75,7 @@ CONTAINS
!+odim
! ..
! .. Local Scalars ..
INTEGER jsp,nk,nred,ne_all,n_u_in,ne_found
INTEGER jsp,nk,nred,ne_all,ne_found
INTEGER ne,matsize ,nrec,lh0
INTEGER nspins,isp,i,j,err
INTEGER mlotot,mlolotot
......@@ -247,7 +247,6 @@ CONTAINS
!
! ..
! LDA+U
n_u_in=atoms%n_u
IF ((atoms%n_u.GT.0)) THEN
ALLOCATE( vs_mmp(-lmaxb:lmaxb,-lmaxb:lmaxb,atoms%n_u,input%jspins) )
CALL u_setup(sym,atoms,lmaxb,sphhar,input, enpara%el0(0:,:,:),v%mt,mpi, vs_mmp,results)
......@@ -439,8 +438,6 @@ ENDIF
CALL MPI_BARRIER(mpi%MPI_COMM,ierr)
#endif
!IF (hybrid%l_hybrid.OR.hybrid%l_calhf) CALL close_eig(eig_id)
atoms%n_u=n_u_in
IF( input%jspins .EQ. 1 .AND. hybrid%l_hybrid ) THEN
results%te_hfex%valence = 2*results%te_hfex%valence
......
......@@ -262,7 +262,7 @@ MODULE m_types
INTEGER, ALLOCATABLE :: igrd(:)
INTEGER, ALLOCATABLE :: krla(:)
LOGICAL, ALLOCATABLE :: relcor(:)
!lda_u information(ntype)
!lda_u information(size: atoms%n_u)
TYPE(t_utype),ALLOCATABLE::lda_u(:)
INTEGER,ALLOCATABLE :: relax(:,:) !<(3,ntype)
INTEGER, ALLOCATABLE :: nflip(:) !<flip magnetisation of this atom
......@@ -893,11 +893,21 @@ MODULE m_types
TYPE t_potden
! General variables and arrays
INTEGER :: iter
COMPLEX,ALLOCATABLE :: pw(:,:)
REAL,ALLOCATABLE :: mt(:,:,:,:)
REAL,ALLOCATABLE :: vacz(:,:,:)
COMPLEX,ALLOCATABLE :: vacxy(:,:,:,:)
! For density only (noco case)
COMPLEX, ALLOCATABLE :: cdom(:)
COMPLEX, ALLOCATABLE :: cdomvz(:,:)
COMPLEX, ALLOCATABLE :: cdomvxy(:,:,:)
! For density matrix and associated potential matrix
COMPLEX, ALLOCATABLE :: mmp_Mat(:,:,:,:)
!this type contains two init routines that should be used to allocate
!memory. You can either specify the datatypes or give the dimensions as integers
!See implementation below!
......
......@@ -141,7 +141,6 @@ CONTAINS
ENDIF
vs_mmp(:,:,:,:) = CMPLX(0.0,0.0)
results%e_ldau = 0.0
atoms%n_u = 0
ENDIF
RETURN
......
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