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Commit d9407e3d authored by ua741532's avatar ua741532
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RMA synchrinization in eigenso (forgot to add file in the previous commit)

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eigen_soc/eigenso.F90 0 → 100644
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MODULE m_eigenso
!
!*********************************************************************
! sets ur and solves the spin-orbit eigenvalue problem in the
! second variation procedure.
!
! way: takes e.v. and e.f. from previous scalar-rel. calc.
! makes spin-orbit matrix elements solves e.v. and put it on 'eig'
!
! Tree: eigenso-|- readPotential
! |- spnorb : sets up s-o parameters
! | |- soinit - sorad : radial part
! | |- sgml : diagonal angular parts
! | |- anglso : non-diagonal -"-
! |
! |- alineso : sets up and solves e.v. problem
! |- hsohelp
! |- hsoham
!
!**********************************************************************
!
CONTAINS
SUBROUTINE eigenso(eig_id, mpi,DIMENSION,stars,vacuum,atoms,sphhar,&
obsolete,sym,cell,noco, input,kpts, oneD)
!
USE m_eig66_io, ONLY : read_eig,write_eig
USE m_spnorb
USE m_alineso
USE m_pot_io
USE m_types
IMPLICIT NONE
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_dimension),INTENT(IN) :: DIMENSION
TYPE(t_oneD),INTENT(IN) :: oneD
TYPE(t_obsolete),INTENT(IN) :: obsolete
TYPE(t_input),INTENT(IN) :: input
TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_noco),INTENT(IN) :: noco
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_kpts),INTENT(IN) :: kpts
TYPE(t_sphhar),INTENT(IN) :: sphhar
TYPE(t_atoms),INTENT(IN) :: atoms
! ..
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: eig_id
! ..
! ..
! .. Local Scalars ..
INTEGER i,j,nk,jspin ,iter ,n ,l
INTEGER n_loc,n_plus,i_plus,n_end,nsz,nmat
LOGICAL l_all,l_file,l_socvec
INTEGER wannierspin
TYPE(t_enpara) :: enpara
TYPE(t_usdus):: usdus
! ..
! .. Local Arrays..
CHARACTER*3 chntype
INTEGER, ALLOCATABLE :: kveclo(:)
REAL, ALLOCATABLE :: rsopdp(:,:,:,:),rsopdpd(:,:,:,:)
REAL, ALLOCATABLE :: rsopp(:,:,:,:),rsoppd(:,:,:,:)
REAL, ALLOCATABLE :: eig_so(:)
REAL, ALLOCATABLE :: rsoplop(:,:,:,:)
REAL, ALLOCATABLE :: rsoplopd(:,:,:,:),rsopdplo(:,:,:,:)
REAL, ALLOCATABLE :: rsopplo(:,:,:,:),rsoploplop(:,:,:,:,:)
COMPLEX, ALLOCATABLE :: zso(:,:,:),soangl(:,:,:,:,:,:)
REAL, ALLOCATABLE :: vz(:,:,:),vr(:,:,:,:)
COMPLEX, ALLOCATABLE :: vzxy(:,:,:,:),vpw(:,:)
TYPE(t_zmat)::zmat
INTEGER :: ierr
! ..
INQUIRE (4649,opened=l_socvec)
! To be consistent with angles should be redefined here!
!noco%theta= -noco%theta
!noco%phi= noco%phi+pi_const
! now the definition of rotation matrices
! is equivalent to the def in the noco-routines
!
! load potential by calling readPotential.
!
ALLOCATE ( vz(vacuum%nmzd,2,DIMENSION%jspd),vr(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,DIMENSION%jspd),&
vzxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,DIMENSION%jspd),vpw(stars%ng3,DIMENSION%jspd) )
CALL readPotential(stars,vacuum,atoms,sphhar,input,sym,POT_ARCHIVE_TYPE_TOT_const,&
iter,vr,vpw,vz,vzxy)
DEALLOCATE ( vz,vzxy,vpw )
ALLOCATE( usdus%us(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd), usdus%dus(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd),&
usdus%uds(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd),usdus%duds(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd),&
usdus%ddn(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd),kveclo(atoms%nlotot),&
usdus%ulos(atoms%nlod,atoms%ntype,DIMENSION%jspd),usdus%dulos(atoms%nlod,atoms%ntype,DIMENSION%jspd),&
usdus%uulon(atoms%nlod,atoms%ntype,DIMENSION%jspd),usdus%dulon(atoms%nlod,atoms%ntype,DIMENSION%jspd),&
enpara%evac0(2,DIMENSION%jspd),enpara%ello0(atoms%nlod,atoms%ntype,DIMENSION%jspd),&
enpara%el0(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd))
INQUIRE (file='wann_inp',exist=l_file)
IF (l_file.OR.l_socvec) THEN
wannierspin = 2
ELSE
wannierspin = input%jspins
ENDIF
!
!---> set up and solve the eigenvalue problem
!
!---> radial k-idp s-o matrix elements calc. and storage
!
DO jspin = 1, input%jspins
CALL read_eig(eig_id,&
1,jspin,&
el=enpara%el0(:,:,jspin),&
ello=enpara%ello0(:,:,jspin),evac=enpara%evac0(:,jspin))
ENDDO
#if defined(CPP_MPI)
!RMA synchronization
CALL MPI_BARRIER(mpi%MPI_COMM,ierr)
#endif
CALL timestart("eigenso: spnorb")
! ..
ALLOCATE( rsopdp(atoms%ntype,atoms%lmaxd,2,2),rsopdpd(atoms%ntype,atoms%lmaxd,2,2),&
rsopp(atoms%ntype,atoms%lmaxd,2,2),rsoppd(atoms%ntype,atoms%lmaxd,2,2),&
rsoplop(atoms%ntype,atoms%nlod,2,2),rsoplopd(atoms%ntype,atoms%nlod,2,2),&
rsopdplo(atoms%ntype,atoms%nlod,2,2),rsopplo(atoms%ntype,atoms%nlod,2,2),&
rsoploplop(atoms%ntype,atoms%nlod,atoms%nlod,2,2),&
soangl(atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,2,atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,2) )
soangl(:,:,:,:,:,:) = CMPLX(0.0,0.0)
CALL spnorb( atoms,noco,input,mpi, enpara,vr, rsopp,rsoppd,rsopdp,rsopdpd,usdus,&
rsoplop,rsoplopd,rsopdplo,rsopplo,rsoploplop, soangl)
!
l_all = .FALSE.
INQUIRE (file='allbut',exist=l_all)
IF (l_all) THEN
OPEN (1,file='allbut',form='formatted')
READ (1,*) n
WRITE (*,*) 'allbut',n
CLOSE (1)
rsopp(1:n-1,:,:,:) = 0.0 ; rsopp(n+1:atoms%ntype,:,:,:) = 0.0
rsopdp(1:n-1,:,:,:) = 0.0 ; rsopdp(n+1:atoms%ntype,:,:,:) = 0.0
rsoppd(1:n-1,:,:,:) = 0.0 ; rsoppd(n+1:atoms%ntype,:,:,:) = 0.0
rsopdpd(1:n-1,:,:,:) = 0.0 ; rsopdpd(n+1:atoms%ntype,:,:,:) = 0.0
rsoplop(1:n-1,:,:,:) = 0.0 ; rsoplop(n+1:atoms%ntype,:,:,:) = 0.0
rsoplopd(1:n-1,:,:,:) = 0.0 ; rsoplopd(n+1:atoms%ntype,:,:,:) = 0.0
rsopdplo(1:n-1,:,:,:) = 0.0 ; rsopdplo(n+1:atoms%ntype,:,:,:) = 0.0
rsopplo(1:n-1,:,:,:) = 0.0 ; rsopplo(n+1:atoms%ntype,:,:,:) = 0.0
rsoploplop(1:n-1,:,:,:,:) = 0.0 ; rsoploplop(n+1:atoms%ntype,:,:,:,:) = 0.0
ENDIF
l_all = .FALSE.
INQUIRE (file='socscale',exist=l_all)
IF (l_all) THEN
OPEN (1,file='socsacle',form='formatted')
READ (1,*) n
WRITE (*,*) 'SOC scaled by ',n,"%"
CLOSE (1)
rsopp(:,:,:,:) = n/100.* rsopp
rsopdp(:,:,:,:) = n/100.*rsopdp
rsoppd(:,:,:,:) = n/100.*rsoppd
rsopdpd(:,:,:,:) = n/100.*rsopdpd
rsoplop(:,:,:,:) = n/100.*rsoplop
rsoplopd(:,:,:,:) = n/100.*rsoplopd
rsopdplo(:,:,:,:) = n/100.*rsopdplo
rsopplo(:,:,:,:) = n/100.* rsopplo
rsoploplop(:,:,:,:,:) = n/100.*rsoploplop
DO n = 1,atoms%ntype
WRITE (6,FMT=8000)
WRITE (6,FMT=9000)
WRITE (6,FMT=8001) (2*rsopp(n,l,1,1),l=1,3)
WRITE (6,FMT=8001) (2*rsopp(n,l,2,2),l=1,3)
WRITE (6,FMT=8001) (2*rsopp(n,l,2,1),l=1,3)
WRITE (6,FMT=8000)
WRITE (6,FMT=9000)
WRITE (6,FMT=8001) (2*rsoppd(n,l,1,1),l=1,3)
WRITE (6,FMT=8001) (2*rsoppd(n,l,2,2),l=1,3)
WRITE (6,FMT=8001) (2*rsoppd(n,l,2,1),l=1,3)
WRITE (6,FMT=8000)
WRITE (6,FMT=9000)
WRITE (6,FMT=8001) (2*rsopdp(n,l,1,1),l=1,3)
WRITE (6,FMT=8001) (2*rsopdp(n,l,2,2),l=1,3)
WRITE (6,FMT=8001) (2*rsopdp(n,l,2,1),l=1,3)
WRITE (6,FMT=8000)
WRITE (6,FMT=9000)
WRITE (6,FMT=8001) (2*rsopdpd(n,l,1,1),l=1,3)
WRITE (6,FMT=8001) (2*rsopdpd(n,l,2,2),l=1,3)
WRITE (6,FMT=8001) (2*rsopdpd(n,l,2,1),l=1,3)
ENDDO
8000 FORMAT (' spin - orbit parameter HR ')
8001 FORMAT (8f8.4)
9000 FORMAT (5x,' p ',5x,' d ', 5x, ' f ')
ENDIF
IF (mpi%irank==0) THEN
IF (noco%soc_opt(atoms%ntype+1) .OR. l_all) THEN
IF (l_all) THEN
WRITE (6,fmt='(A)') 'Only SOC contribution of certain'&
//' atom types included in Hamiltonian.'
ELSE
WRITE (chntype,'(i3)') atoms%ntype
WRITE (6,fmt='(A,2x,'//chntype//'l1)') 'SOC contributi'&
//'on of certain atom types included in Hamiltonian:',&
(noco%soc_opt(n),n=1,atoms%ntype)
ENDIF
ELSE
WRITE(6,fmt='(A,1x,A)') 'SOC contribution of all atom'//&
' types inculded in Hamiltonian.'
ENDIF
IF (noco%soc_opt(atoms%ntype+2)) THEN
WRITE(6,fmt='(A)')&
'SOC Hamiltonian is constructed by neglecting B_xc.'
ENDIF
ENDIF
ALLOCATE( zso(DIMENSION%nbasfcn,2*DIMENSION%neigd,wannierspin),eig_so(2*DIMENSION%neigd) )
zso(:,:,:) = CMPLX(0.0,0.0)
soangl(:,:,:,:,:,:) = CONJG(soangl(:,:,:,:,:,:))
CALL timestop("eigenso: spnorb")
!
!---> loop over k-points: each can be a separate task
!
n_loc = INT(kpts%nkpt/mpi%isize)
n_plus = kpts%nkpt - mpi%isize*n_loc
i_plus = -1
IF (mpi%irank.LT.n_plus) i_plus = 0
n_end = (mpi%irank+1)+(n_loc+i_plus)*mpi%isize
!
!---> start loop k-pts
!
DO nk = mpi%irank+1,n_end,mpi%isize
CALL timestart("eigenso: alineso")
CALL alineso(eig_id,&
mpi,DIMENSION,atoms,sym,&
input,noco,cell,oneD,&
rsopp,rsoppd,rsopdp,rsopdpd,nk,&
rsoplop,rsoplopd,rsopdplo,rsopplo,rsoploplop,&
usdus,soangl,&
kveclo,enpara%ello0,nsz,nmat,&
eig_so,zso)
CALL timestop("eigenso: alineso")
IF (mpi%irank.EQ.0) THEN
WRITE (16,FMT=8010) nk,nsz
WRITE (16,FMT=8020) (eig_so(i),i=1,nsz)
ENDIF
8010 FORMAT (1x,/,/,' #k=',i6,':',/,&
' the',i4,' SOC eigenvalues are:')
8020 FORMAT (5x,5f12.6)
IF (input%eonly) THEN
CALL write_eig(eig_id,&
nk,jspin,neig=nsz,neig_total=nsz,nmat=SIZE(zso,1),&
eig=eig_so(:nsz))
ELSE
zmat%nbasfcn=size(zso,1)
allocate(zmat%z_c(zmat%nbasfcn,nsz))
zmat%l_real=.false.
zmat%nbands=nsz
DO jspin = 1,wannierspin
CALL timestart("eigenso: write_eig")
zmat%z_c=zso(:,:nsz,jspin)
CALL write_eig(eig_id,&
nk,jspin,neig=nsz,neig_total=nsz,nmat=nmat,&
eig=eig_so(:nsz),zmat=zmat)
CALL timestop("eigenso: write_eig")
ENDDO
deallocate(zmat%z_c)
ENDIF ! (input%eonly) ELSE
ENDDO ! DO nk
DEALLOCATE (zso,eig_so,rsoploplop,rsopplo,rsopdplo,rsoplopd)
DEALLOCATE (rsoplop,rsopdp,rsopdpd,rsopp,rsoppd,soangl)
DEALLOCATE ( vr,usdus%us,usdus%dus,usdus%uds,usdus%duds,usdus%ulos,usdus%dulos,usdus%uulon,usdus%dulon,usdus%ddn )
RETURN
END SUBROUTINE eigenso
END MODULE m_eigenso
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