Commit 37f3e420 authored by Markus Betzinger's avatar Markus Betzinger

Bugfix for integer energy parameters.

parent d0e58327
......@@ -38,7 +38,7 @@ CONTAINS
USE m_hsefunctional
USE m_hybridmix , ONLY: amix_pbe0,amix_hf
USE m_util
USE icorrkeys
USE icorrkeys
USE m_eig66_io, ONLY : open_eig, write_eig, close_eig,read_eig
#ifdef CPP_MPI
USE m_mpimakegroups
......@@ -69,7 +69,7 @@ CONTAINS
#endif
! ..
! .. Scalar Arguments ..
INTEGER,INTENT(IN) :: it
INTEGER,INTENT(IN) :: it
INTEGER,INTENT(INOUT):: eig_id
! ..
!-odim
......@@ -88,9 +88,9 @@ CONTAINS
! .. Local Arrays ..
INTEGER, PARAMETER :: lmaxb=3
INTEGER, ALLOCATABLE :: matind(:,:),kveclo(:)
INTEGER, ALLOCATABLE :: nv2(:)
INTEGER, ALLOCATABLE :: nv2(:)
REAL, ALLOCATABLE :: bkpt(:)
REAL, ALLOCATABLE :: eig(:)
REAL, ALLOCATABLE :: eig(:)
#ifdef CPP_INVERSION
REAL, ALLOCATABLE :: z(:,:),a(:),b(:)
#else
......@@ -98,7 +98,7 @@ CONTAINS
#endif
COMPLEX, ALLOCATABLE :: vpw(:,:),vzxy(:,:,:,:)
COMPLEX, ALLOCATABLE :: vpwtot(:,:)
REAL, ALLOCATABLE :: vz(:,:,:),vr(:,:,:,:)
REAL, ALLOCATABLE :: vz(:,:,:),vr(:,:,:,:)
REAL, ALLOCATABLE :: vrtot(:,:,:,:)
COMPLEX, ALLOCATABLE :: vs_mmp(:,:,:,:)
......@@ -117,11 +117,11 @@ CONTAINS
! - scalar -
#ifdef CPP_NEVER
INTEGER, INTENT(IN) :: maxlcutm,maxindxm,maxbasm
INTEGER, INTENT(IN) :: maxindxp
INTEGER, INTENT(IN) :: bands
INTEGER, INTENT(IN) :: maxindxp
INTEGER, INTENT(IN) :: bands
! - arrays -
INTEGER, INTENT(IN) :: nindxm(0:maxlcutm,atoms%ntypd)
INTEGER, INTENT(IN) :: lcutm(atoms%ntypd)
INTEGER, INTENT(IN) :: lcutm(atoms%ntypd)
REAL , INTENT(IN) :: basm(atoms%jmtd,maxindxm,0:maxlcutm,atoms%ntypd)
#endif
! - local scalar -
......@@ -137,9 +137,9 @@ CONTAINS
#ifdef CPP_NEVER
INTEGER :: nobd(kpts%nkptf)
INTEGER :: lmaxc(atoms%ntypd)
INTEGER :: g(3)
INTEGER :: g(3)
INTEGER :: nindxp(0:maxlcutm,atoms%ntypd)
INTEGER , ALLOCATABLE :: nkpt_EIBZ(:)
INTEGER , ALLOCATABLE :: nkpt_EIBZ(:)
INTEGER , ALLOCATABLE :: nindxc(:,:)
INTEGER , ALLOCATABLE :: kveclo_eig(:,:)
INTEGER , ALLOCATABLE :: nbasm(:)
......@@ -164,7 +164,7 @@ CONTAINS
#endif
!
!
! --> Allocate
! --> Allocate
!
ALLOCATE ( ud%uloulopn(atoms%nlod,atoms%nlod,atoms%ntypd,dimension%jspd),nv2(dimension%jspd) )
ALLOCATE ( ud%ddn(0:atoms%lmaxd,atoms%ntypd,dimension%jspd),eig(dimension%neigd),bkpt(3) )
......@@ -675,6 +675,8 @@ CONTAINS
results%te_hfex%valence = 2*results%te_hfex%valence
results%te_hfex%core = 2*results%te_hfex%core
END IF
enpara_in=enpara
enpara_in%epara_min = minval(enpara%el0)
enpara_in%epara_min = min(minval(enpara%ello0),enpara_in%epara_min)
! enpara_in=enpara
END SUBROUTINE eigen
END MODULE m_eigen
This diff is collapsed.
......@@ -23,9 +23,9 @@
! core tails & start --- r.abt 1998
! spin orbit coupling --- a.shick,x.nie 1998
! non-colinear magnet. --- p.kurz 1999
! one-dimensional --- y.mokrousov 2002
! exchange parameters --- m.lezaic 2004
!
! one-dimensional --- y.mokrousov 2002
! exchange parameters --- m.lezaic 2004
!
! g.bihlmayer, s.bluegel 1999
! ***************************************************************
!----------------------------------------
......@@ -49,7 +49,7 @@
! +-+
!----------------------------------------
!
! I/O file list
! I/O file list
! 2... time.info ...
! 5... inp ...
! 6... out ...
......@@ -66,7 +66,7 @@
! 22... dirofmag ...
! 24... nocoinf ...
! 25... potmat ...
! 26... rhomat_inp & rhomat_out
! 26... rhomat_inp & rhomat_out
! 28... tmat ...
! 29... tlst ...
! 38... tmas ...
......@@ -97,7 +97,7 @@
! 116... qptsinfo ...
! 117... shells ...
! 118... MCinp ...
! 300... matelsso (for ss+soc)
! 300... matelsso (for ss+soc)
! 301+XXX matelXXX (for ss+soc)
!
!----------------------------------------
......@@ -105,7 +105,7 @@
USE m_fleur_init
USE m_pldngen
USE m_optional
USE m_vgen
USE m_vgen
USE m_rhodirgen
USE m_writexcstuff
USE m_vmatgen
......@@ -162,7 +162,7 @@
TYPE(t_vacuum) :: vacuum
TYPE(t_sliceplot):: sliceplot
TYPE(t_banddos) :: banddos
TYPE(t_obsolete) :: obsolete
TYPE(t_obsolete) :: obsolete
TYPE(t_enpara) :: enpara
TYPE(t_xcpot) :: xcpot
TYPE(t_results) :: results
......@@ -175,13 +175,13 @@
! .. Local Scalars ..
INTEGER:: eig_id
INTEGER:: i,it,ithf,jspin,n
INTEGER:: i,it,ithf,jspin,n
LOGICAL:: stop80,reap,l_endit,l_opti,l_cont
CHARACTER(len=9) ivers
CHARACTER(len=12) fname(3)
!--- J<
INTEGER :: phn
REAL, PARAMETER :: tol = 1.e-8
INTEGER :: phn
REAL, PARAMETER :: tol = 1.e-8
INTEGER :: qcount ,imt,i_J,j_J
!--- J>
......@@ -199,7 +199,7 @@
CALL fleur_init(ivers,mpi,input,dimension,atoms,sphhar,cell,stars,sym,noco,vacuum,&
sliceplot,banddos,obsolete,enpara,xcpot,results,jij,kpts,hybrid,&
oneD,l_opti)
IF (l_opti) THEN
IF (sliceplot%iplot .AND. (mpi%irank==0) ) THEN
IF (noco%l_noco) THEN
......@@ -232,9 +232,9 @@
& sym,cell,oneD,noco)
ENDIF
#endif
l_restart = .TRUE.
it = 0
ithf = 0
l_cont = ( it < input%itmax )
......@@ -602,7 +602,7 @@
CALL timestart("determination of fermi energy")
ALLOCATE ( results%w_iks(dimension%neigd,kpts%nkptd,dimension%jspd) )
CALL fermie(eig_id, mpi,kpts,obsolete,input,&
& noco,minval(enpara%el0),jij,cell,results)
& noco,enpara%epara_min,jij,cell,results)
DEALLOCATE ( results%w_iks )
CALL timestop("determination of fermi energy")
ENDIF
......@@ -617,7 +617,7 @@
input%zelec = input%zelec*2
ENDDO
CALL fermie(eig_id,mpi,kpts,obsolete,&
input,noco,minval(enpara%el0),jij,cell,results)
input,noco,enpara%epara_min,jij,cell,results)
results%seigscv = results%seigscv/2
results%ts = results%ts/2
DO n=1,obsolete%nwd
......@@ -625,7 +625,7 @@
ENDDO
ELSE
CALL fermie(eig_id,mpi,kpts,obsolete,&
input,noco,minval(enpara%el0),jij,cell,results)
input,noco,enpara%epara_min,jij,cell,results)
ENDIF
CALL timestop("determination of fermi energy")
......@@ -731,11 +731,11 @@
#ifdef CPP_MPI
CALL MPI_BCAST(enpara%evac0,SIZE(enpara%evac0),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(enpara%el0,SIZE(enpara%el0),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
&
&
CALL MPI_BCAST(enpara%ello0,SIZE(enpara%ello0),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
&
&
IF (noco%l_noco) THEN
DO n= 1,atoms%ntype
DO n= 1,atoms%ntype
IF (noco%l_relax(n)) THEN
CALL MPI_BCAST(noco%alph(n),1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(noco%beta(n),1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
......
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