Commit ebc8e0c4 authored by Stefan Rost's avatar Stefan Rost

Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents 3200bad6 afc3092b
...@@ -18,11 +18,10 @@ CONTAINS ...@@ -18,11 +18,10 @@ CONTAINS
!> !>
!> The matrices generated and diagonalized here are of type m_mat as defined in m_types_mat. !> The matrices generated and diagonalized here are of type m_mat as defined in m_types_mat.
!>@author D. Wortmann !>@author D. Wortmann
SUBROUTINE eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,sym,kpts,DIMENSION,vacuum,input,& SUBROUTINE eigen(mpi,stars,sphhar,atoms,xcpot,sym,kpts,DIMENSION,vacuum,input,&
cell,enpara,banddos,noco,oneD,hybrid,iter,eig_id,results,inden,v,vx) cell,enpara,banddos,noco,oneD,hybrid,iter,eig_id,results,inden,v,vx)
#include"cpp_double.h" #include"cpp_double.h"
USE m_constants, ONLY : pi_const,sfp_const
USE m_types USE m_types
USE m_eigen_hssetup USE m_eigen_hssetup
USE m_pot_io USE m_pot_io
...@@ -51,7 +50,6 @@ CONTAINS ...@@ -51,7 +50,6 @@ CONTAINS
TYPE(t_oneD),INTENT(IN) :: oneD TYPE(t_oneD),INTENT(IN) :: oneD
TYPE(t_hybrid),INTENT(INOUT) :: hybrid TYPE(t_hybrid),INTENT(INOUT) :: hybrid
TYPE(t_enpara),INTENT(INOUT) :: enpara TYPE(t_enpara),INTENT(INOUT) :: enpara
TYPE(t_obsolete),INTENT(IN) :: obsolete
TYPE(t_input),INTENT(IN) :: input TYPE(t_input),INTENT(IN) :: input
TYPE(t_vacuum),INTENT(IN) :: vacuum TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_noco),INTENT(IN) :: noco TYPE(t_noco),INTENT(IN) :: noco
...@@ -90,7 +88,6 @@ CONTAINS ...@@ -90,7 +88,6 @@ CONTAINS
INTEGER, PARAMETER :: lmaxb = 3 INTEGER, PARAMETER :: lmaxb = 3
REAL, ALLOCATABLE :: bkpt(:) REAL, ALLOCATABLE :: bkpt(:)
REAL, ALLOCATABLE :: eig(:), eigBuffer(:,:,:) REAL, ALLOCATABLE :: eig(:), eigBuffer(:,:,:)
COMPLEX, ALLOCATABLE :: vs_mmp(:,:,:,:)
INTEGER :: jsp_m, i_kpt_m, i_m INTEGER :: jsp_m, i_kpt_m, i_m
...@@ -106,8 +103,9 @@ CONTAINS ...@@ -106,8 +103,9 @@ CONTAINS
character(len=300) :: errmsg character(len=300) :: errmsg
call ud%init(atoms,input%jspins) call ud%init(atoms,input%jspins)
ALLOCATE (eig(DIMENSION%neigd),bkpt(3)) ALLOCATE(eig(DIMENSION%neigd))
ALLOCATE (eigBuffer(DIMENSION%neigd,kpts%nkpt,input%jspins)) ALLOCATE(bkpt(3))
ALLOCATE(eigBuffer(DIMENSION%neigd,kpts%nkpt,input%jspins))
l_real=sym%invs.AND..NOT.noco%l_noco l_real=sym%invs.AND..NOT.noco%l_noco
......
...@@ -253,7 +253,7 @@ CONTAINS ...@@ -253,7 +253,7 @@ CONTAINS
CALL timestart("Updating energy parameters") CALL timestart("Updating energy parameters")
CALL enpara%update(mpi,atoms,vacuum,input,vToT) CALL enpara%update(mpi,atoms,vacuum,input,vToT)
CALL timestop("Updating energy parameters") CALL timestop("Updating energy parameters")
CALL eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,sym,kpts,DIMENSION,vacuum,input,& CALL eigen(mpi,stars,sphhar,atoms,xcpot,sym,kpts,DIMENSION,vacuum,input,&
cell,enpara,banddos,noco,oneD,hybrid,iter,eig_id,results,inDen,vTemp,vx) cell,enpara,banddos,noco,oneD,hybrid,iter,eig_id,results,inDen,vTemp,vx)
vTot%mmpMat = vTemp%mmpMat vTot%mmpMat = vTemp%mmpMat
!!$ eig_idList(pc) = eig_id !!$ eig_idList(pc) = eig_id
......
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