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|
! ---
! Copyright (C) 1996-2016 The SIESTA group
! This file is distributed under the terms of the
! GNU General Public License: see COPYING in the top directory
! or http://www.gnu.org/copyleft/gpl.txt .
! See Docs/Contributors.txt for a list of contributors.
! ---
module m_tbt_gf
! ----------------------------------------------------------------------
! Module that contains the routines and variables used for to obtain
! the electrodes surface green's functions and self energies
!
! F.D.Novaes, fdnovaes@icmab.es
! ----------------------------------------------------------------------
! CONTAINS:
! 1) alloc_gf_vars
! 2) cp_gf_vars
! 3) green
! 4) sethhm2
implicit none
save
logical :: LFrstTime=.True., RFrstTime=.True., LJob, RJob, WGFFiles=.false.
complex*16, allocatable, dimension (:) :: LH00, LS00, LH01, LS01
complex*16, allocatable, dimension (:) :: RH00, RS00, RH01, RS01
complex*16, allocatable, dimension(:) :: LGS,RGS
complex*16, allocatable, dimension(:,:) :: LHAA,LSAA,LGAAq,RHAA,RSAA,RGAAq
integer, pointer, dimension (:) :: Llasto,Rlasto
!complex*16, allocatable, dimension(:) :: Lzbulkdos,Rzbulkdos
! Saved Variables at green4.F
integer :: Lng1, Rng1,NGL2,Lngaa,NGR2,Rngaa,nuaL,nuaR
! Saved Left Variables at sethhm2
integer :: Lnuotot
integer, allocatable, dimension (:), target :: Llisth, Llisthptr, Lnumh, Lindxuo
integer, allocatable, dimension (:), target :: Lix
double precision, allocatable, dimension (:,:), target :: LH,Lxij
double precision, allocatable, dimension (:), target :: LS,Lefs
logical LGamma ! true if Gamma
real(8), dimension(3,3) :: Lrcell
! Saved Right Variables at sethhm2
integer :: Rnuotot
integer, allocatable, dimension (:), target :: Rlisth, Rlisthptr, Rnumh, Rindxuo
integer, allocatable, dimension (:), target :: Rix
double precision, allocatable, dimension (:,:), target :: RH, Rxij
double precision, allocatable, dimension (:), target :: RS,Refs
logical RGamma ! true if Gamma
real(8), dimension(3,3) :: Rrcell
contains
subroutine alloc_gf_vars(H,S,xij,indxuo,listh,listhptr,numh,efs, ix, &
notot, nuotot, maxnh, nspin, gamma)
double precision, allocatable, dimension (:,:) :: H, xij
integer, allocatable, dimension (:) :: ix
double precision, allocatable, dimension (:) :: S,efs
integer, allocatable, dimension (:) :: listh, listhptr, numh, indxuo
! Dimesnions
integer :: notot, nuotot, maxnh, nspin
logical :: gamma
allocate(H(maxnh,nspin))
allocate(S(maxnh))
allocate(indxuo(notot))
allocate(listh(maxnh))
allocate(listhptr(nuotot))
allocate(numh(nuotot))
allocate(efs(nspin))
allocate(ix(maxnh))
if (.not.gamma) allocate(xij(3,maxnh))
end subroutine alloc_gf_vars
subroutine cp_gf_vars(H,S,xij,indxuo,listh,listhptr,numh,efs,ix,rcell,&
nuotot, gamma)
use sys, only : die
double precision, dimension (:,:), pointer :: H, xij
double precision, dimension (:), pointer :: S,efs
integer, dimension (:), pointer :: listh, listhptr, numh, indxuo
integer, dimension (:), pointer :: ix
integer :: nuotot
real(8), dimension(3,3) :: rcell
logical :: gamma
if (LJob) then
LH=H
if (.not. gamma) Lxij=xij
LS=S
Lefs=efs
Llisth=listh
Llisthptr=listhptr
Lnumh=numh
Lindxuo=indxuo
Lix=ix
Lnuotot=nuotot
Lrcell=rcell
Lgamma=gamma
else if (RJob) then
RH=H
if (.not. gamma) Rxij=xij
RS=S
Refs=efs
Rlisth=listh
Rlisthptr=listhptr
Rnumh=numh
Rindxuo=indxuo
Rix=ix
Rnuotot=nuotot
Rrcell=rcell
Rgamma=gamma
else
call die("In routine cp_gf_vars: It should be either LJob or RJob !!")
end if
end subroutine cp_gf_vars
! ##################################################################
! ## Driver subroutine for calculating the (ideal) ##
! ## Left surface Greens function. ##
! ## By ##
! ## Mads Brandbyge, mbr@mic.dtu.dk ##
! ##################################################################
! FDN Added wq as dummy
subroutine green(joutfile,nq,q,wq, &
NEn,contour,wgf,efermi,zbulk,tjob,tbtjob, &
ispin_fdf, k_fdf, zenergy_fdf,iEn_fdf)
! FDN
use m_tbt_options, only : sppol, Lhsfile, Rhsfile, Lnucuse, &
Rnucuse
use sys, only : die
use fdf
! FDN
!======================================================================
implicit none
!======================================================================
! Dimensions for input to green
logical PRINTALOT
! parameter(PRINTALOT=.FALSE.)
parameter(PRINTALOT=.TRUE.)
!=======================================================================
! INPUT:
integer nq ! Number of surface q-points
! FDN q may have a z component
real*8 q(3,nq) ! Surface q-point
! FDN
character*20 slabel ! System Label (to name output files)
character*20 llabel ! Lead Label (to name output files)
character*59 sname ! System Name
logical tjob !True if Left, False if Right
logical tbtjob
integer joutfile !unit-number of out-file
character*33 hsfile !name of HS-input file
integer NEn ! no. contour points
complex*16 contour(NEn),wgf(NEn) !energy contours and weights for GF
real*8 efermi ! the Fermi-energy we REQUIRE the electrode
! to have (e.g. when a voltage is applied)
integer ispin !spin number for which to generate gf
!=======================================================================
! k_|| == q-points in simple (non-repeated) cell:
real*8, pointer:: q1(:,:),wq1(:) ! k_|| and their weights
! FDN
real*8, dimension(nq) :: wq
! FDN
real*8, pointer:: q2(:,:) ! shifted q1 points
integer na1,na2 ! Replication of unitcell
integer nq1 ! no. q1-points (<= na1*na2 for gamma)
real*8 kpoint(3) !3D k-point (q,kz)
data kpoint /0d0, 0d0, 0d0/
!------------------------------------------------------------------
! Hamiltonian/Overlap for given k
integer nspin
integer nua !no atom in uc
! integer lasto(0:NG1) ! Index of last orbital of each atom
integer, dimension (:), pointer:: lasto
! (we use that the number of atoms < NG1)
! ==================================================================
! OUTPUT GAA:
character*33 gffile ! name of gffile
integer jgfu ! output gf-file unit
! complex*16 HAA(NGAA,nq1) ! Real-space bulk Hamiltonian
! complex*16 SAA(NGAA,nq1) ! Real-space bulk Overlap
! complex*16 GAAq(NGAA,nq1) ! Inverse ideal GF (z*SAA - HAA - SigmaAA)
! complex*16 GS(ngaa1)
complex*16, allocatable :: GS(:),HAA(:,:),SAA(:,:), GAAq(:,:)
integer nucuse !Truncate GF to *last/first* nucuse atoms
! ! for *left/right*
integer, dimension (:), allocatable :: lastou
! integer lastou(0:NG1) ! Index of last orbital of each *used* atom
! (we use that the number of atoms < NG2)
integer nou !no. used orbitals
! complex*16 zbulkdos(NEn)
complex*16 zbulk
!=======================================================================
! Helpers, workspace, tempos etc...
character*70 gftitle !title of gf
character*33 paramfile !parameter file with this "tag"
logical tinit,tlast
! LEFT/RIGHT sign in GF calc.: Exp(i*LRsign*Kz*Z):
integer LRSign
character*5 tag
character stag
character*6 gfjob
character*33 gffile_default
logical exist1
logical tdos,tkham
complex*16, dimension (:), pointer:: H00, S00, H01, s01
! complex*16 h00(ngaa1),s00(ngaa1)
! complex*16 h01(ngaa1),s01(ngaa1)
! complex*16 ab(ngaa1),ba(ngaa1)
complex*16, allocatable :: ab(:),ba(:)
integer i,l1,l2,ia,ia2
integer iq1,iq
integer ju,ng1tmp
integer ierror
integer ngaa,ngaa1
integer NG1 ! Number of basis orbitals
integer NG2 ! Number of orbitals used
real*8 factor
real*8, allocatable:: eig(:)
complex*16 ZEnergy
complex*16 ZSEnergy
complex*16 zdos
integer iEn
! FDN
real*8 cell(3,3)
integer kscell(3,3),j
real*8 kdispl(3),tol
complex*16 zenergy_fdf
integer ispin_fdf,iEn_fdf
real*8 k_fdf(3)
! FDN
external io_assign,io_close
! FDF-stuff:
character*33 paste,header,itemfdf
external paste
!=======================================================================
! BEGIN:
!=======================================================================
tdos =.true.
factor =fdf_convfac('Ry','eV')
if(tjob)then
!! left
gfjob='LEFT '
LRSign=1
tag='Left'
stag='L'
else
!! right
gfjob='RIGHT '
LRSign=-1
tag='Right'
stag='R'
endif
! output .GF files to this name
! FDN
if ( LFrstTime .or. RFrstTime ) then
! FDN
if (LJob) hsfile = Lhsfile
if (RJob) hsfile = Rhsfile
!=======================================================================
!
! Read-in bulk parameters and do calculation:
!
!=======================================================================
nullify(h00)
nullify(s00)
nullify(h01)
nullify(s01)
nullify(lasto)
! FDN To be changed !!!
allocate(h00(1))
allocate(s00(1))
allocate(h01(1))
allocate(s01(1))
! initialize and get nspinin
tinit=.true.
tlast=.false.
tkham=.false.
! Before read, dimension of H00,s00,h01 and s01 = 0
ng1=0
call sethhm2(joutfile,tinit,tkham,tlast,kpoint,ispin, &
hsfile, nua,lasto,ng1,nspin,cell,kscell,kdispl, &
H00,s00,h01,s01) ! ->
! FDN To be changed !!!
deallocate(h00)
deallocate(s00)
deallocate(h01)
deallocate(s01)
if (LJob) then
Lng1=ng1
ngaa1=ng1*ng1
allocate(LGS(ngaa1))
itemfdf = paste('TS.NumUsedAtoms',tag)
! nucuse = fdf_integer(itemfdf,nua) !default use all atoms in uc.
if (Lnucuse == 0) then
nucuse=nua
else
nucuse=Lnucuse
end if
nuaL=Lnucuse
! write(*,*) "Used no. atoms:",nucuse,nua
! Truncate lasto to used atoms: lastou:
allocate(lastou(0:ng1))
lastou=0
lastou(0)=0
ia2=0
if(LRsign .EQ. 1) then !Left
! use nucuse *last* atoms
do ia=nua-nucuse ,nua
lastou(ia2)=lasto(ia)
ia2=ia2+1
end do
else !Right
! use nucuse *first* atoms
do ia=0,nucuse
lastou(ia2)=lasto(ia)
ia2=ia2+1
end do
end if !L or R
! No. used orbitals in uc:
nou=0
do ia=1,nucuse
nou=nou + (lastou(ia)-lastou(ia-1))
end do
NGL2 = nou
Lngaa=NGL2*NGL2
deallocate(lastou)
! do iEn=1,NEn
! zbulkdos(iEn)=dcmplx(0d0,0d0)
! end do
! FDN Changing the dimensions
allocate(LHAA(LNGAA,1))
allocate(LSAA(LNGAA,1))
allocate(LGAAq(LNGAA,1))
end if
if (RJob) then
Rng1=ng1
ngaa1=ng1*ng1
allocate(RGS(ngaa1))
itemfdf = paste('TS.NumUsedAtoms',tag)
! nucuse = fdf_integer(itemfdf,nua) !default use all atoms in uc.
if (Rnucuse == 0) then
nucuse = nua
else
nucuse=Rnucuse
end if
nuaR=Rnucuse
! write(*,*) "Used no. atoms:",nucuse,nua
! Truncate lasto to used atoms: lastou:
allocate(lastou(0:ng1))
lastou=0
lastou(0)=0
ia2=0
if(LRsign .EQ. 1) then !Left
! use nucuse *last* atoms
do ia=nua-nucuse ,nua
lastou(ia2)=lasto(ia)
ia2=ia2+1
end do
else !Right
! use nucuse *first* atoms
do ia=0,nucuse
lastou(ia2)=lasto(ia)
ia2=ia2+1
end do
end if !L or R
! No. used orbitals in uc:
nou=0
do ia=1,nucuse
nou=nou + (lastou(ia)-lastou(ia-1))
end do
NGR2 = nou
Rngaa=NGR2*NGR2
deallocate(lastou)
! do iEn=1,NEn
! zbulkdos(iEn)=dcmplx(0d0,0d0)
! end do
! FDN Changing the dimensions
allocate(RHAA(RNGAA,1))
allocate(RSAA(RNGAA,1))
allocate(RGAAq(RNGAA,1))
end if
if(sppol.AND.nspin<2) write(joutfile,*) &
"WARNING/ERROR: Spin-polarized electrodes was expected"
if(.not.sppol .AND. nspin>1) write(joutfile,*) &
"WARNING/ERROR: Spin-polarized electrodes was NOT expected"
end if ! LFirstTime .or. RFirstTime
! FDN Added ....
! if (.not. WGFFiles ) then
iEn=iEn_fdf
if (LJob .and. (.not. LFrstTime)) then
if ( iEn == 1 ) then
tinit=.false.
tkham=.false.
tlast=.false.
call sethhm2(joutfile,tinit,tkham,tlast,k_fdf, &
ispin_fdf,hsfile,nuaL,Llasto,Lng1,nspin, &
cell,kscell,kdispl,LH00,Ls00,Lh01,Ls01)
end if ! iEn == 1
if(iEn.eq.1) then
i=0
do l2 = 1,NGL2
do l1 = 1,NGL2
i=i+1
! FDN iq1 ==> 1
LHAA(i,1) = LH00(l1+(LNG1-NGL2)+LNG1*(l2+(LNG1-NGL2)-1))
LSAA(i,1) = LS00(l1+(LNG1-NGL2)+LNG1*(l2+(LNG1-NGL2)-1))
! FDN
end do ! l1
end do ! l2
NGAA=NGL2*NGL2
call zaxpy(NGAA,dcmplx(efermi,0.d0), &
LSAA(1,1),1,LHAA(1,1),1)
end if ! iEn.eq.1
zsenergy = zenergy_fdf-efermi
call calc_green(Lng1,zsenergy,Lh00,Ls00,Lh01,Ls01, &
LGS,zdos,joutfile,tjob,tdos)
! A Fazer .... colocar wk ...
if(tdos) zbulk = zdos
i=0
do l2 = 1,NGL2
do l1 = 1,NGL2
i=i+1
! FDN iq1 ==> 1
LGAAq(i,1) = Lgs(l1+(LNG1-NGL2)+ LNG1*(l2+(LNG1-NGL2)-1) )
! FDN
end do ! l1
end do ! l2
end if ! LJob
if (RJob .and. .not.RFrstTime) then
if ( iEn == 1 ) then
tinit=.false.
tkham=.false.
tlast=.false.
call sethhm2(joutfile,tinit,tkham,tlast,k_fdf, &
ispin_fdf,hsfile,nuaR,Rlasto,Rng1,nspin, &
cell,kscell,kdispl,RH00,Rs00,Rh01,Rs01)
end if ! iEn
if(iEn.eq.1) then
i=0
do l2 = 1,NGR2
do l1 = 1,NGR2
i=i+1
! FDN iq1 ==> 1
RHAA(i,1) = RH00(l1+RNG1*(l2-1))
RSAA(i,1) = RS00(l1+RNG1*(l2-1))
! FDN
end do ! l1
end do ! l2
!
! Shift so efermi is energy zero
!
! FDN iq1 ==> 1
NGAA=NGR2*NGR2
call zaxpy(NGAA,dcmplx(efermi,0.d0), &
RSAA(1,1),1,RHAA(1,1),1)
! FDN
end if ! iEn.eq.1
zsenergy = zenergy_fdf-efermi
call calc_green(Rng1,zsenergy,Rh00,Rs00,Rh01,Rs01, &
RGS,zdos,joutfile,tjob,tdos)
! A Fazer .... wk
if(tdos) zbulk = zdos
i=0
do l2 = 1,NGR2
do l1 = 1,NGR2
i=i+1
! FDN iq1 ==> 1
RGAAq(i,1) = Rgs(l1+RNG1*(l2-1))
! FDN
end do ! l1
end do ! l2
end if !RJob
! end if ! .not. WGFFiles
! FDN
if (LFrstTime .and. tjob ) then
LFrstTime=.false.
! Alcocar LH00, LS00, etc ..
end if
if (RFrstTime .and. (.not.tjob) ) then
RFrstTime=.false.
! Alocar RH00, RS00, etc ...
end if
! FDN
! ======================================================================
return
end subroutine green
! ======================================================================
subroutine sethhm2(joutfile,tinit,tkham,tlast,kpoint,ispin, &
hsfile,nua,lasto,nuo,nspin,cell,kscell,kdispl, &
Hk,Sk,Hk2,Sk2) ! ->
! ##################################################################
! ## Setup Hamiltonian in k-space ##
! ## By ##
! ## Mads Brandbyge, mbr@mic.dtu.dk ##
! ##################################################################
!
use tsread2
! FDN
use parallel, only : IOnode
use m_tbt_kpts, only : reclat
! FDN
!-----------------------------------------------------------------------
implicit none
!-----------------------------------------------------------------------
!=======================================================================
real*8 EPS
parameter(EPS=1.0d-8)
!=======================================================================
! INPUT
integer joutfile !info-out file unit
logical tkham ! true if full H_k hamiltonian is generated
! integer nuo !No. states in unitcell (expected in read-in)
real*8 kpoint(3)
integer ispin !set up H for ispin
character*33 hsfile !H,S parameter file
!-----------------------------------------------------------------------
! READ-IN from HS-file/OUTPUT
integer nua ! No. atoms in unitcell
integer mo ! Number of orbitals in supercell
integer nuo ! Number of basis orbitals
integer mno ! Number of orbitals interacting
integer nspin ! Spin polarization (1 or 2)
! integer numh(maxuo) ! Number of nonzero elements of each row
! ! of hamiltonian matrix
! integer listh(maxno,maxuo) ! Nonzero hamiltonian-matrix element column
! ! indexes for each matrix row
! integer indxuo(maxo) ! Index of equivalent orbital in unit cell
! ! Unit cell orbitals must be the first in
! ! orbital lists, i.e. indxuo.le.nuo, with
! ! nuo the number of orbitals in unit cell
! real*8 H(maxno,maxuo,nspin) ! Hamiltonian in sparse form
! real*8 S(maxno,maxuo) ! Overlap in sparse form
real*8 qtot ! Total number of electrons
real*8 temp ! Electronic temperature for Fermi smearing
logical Gamma ! true if Gamma
! real*8 xij(3,maxno,maxuo) ! Vectors between orbital centers (sparse)
! (not read/written if only gamma point ..
! but must be written here!!)
real*8 cell(3,3) ! unit cell
! FDN
integer kscell(3,3)
real*8 kdispl(3)
! FDN
! integer nua ! No. atoms in unitcell
! integer isa(maxua) ! Species index of each atom
! real*8 xa(3,maxua) ! Atomic coordinates (Bohr)
integer, dimension (:), pointer:: listh, listhptr, &
numh,indxuo,isa,lasto
double precision, dimension (:,:), pointer:: H,xij,xa
double precision, dimension (:), pointer:: S,efs
!-----------------------------------------------------------------------
! OUTPUT
complex*16 Hk(:), Sk(:)
complex*16 Hk2(:), Sk2(:)
! integer, dimension (:), pointer:: lasto
! integer lasto(0:maxua) ! Index of last orbital of each atom
!-----------------------------------------------------------------------
! Helpers
integer nb ! No. basis orbitals on atoms (the same on all..)
! real*8 xo(3,maxuo) ! Atomic coordinates (Bohr)
real*8, allocatable :: xo(:,:)
integer nuotot,notot,maxnh
integer ia
integer i,j,io,jo,iuo,juo,j2
real*8 k(3),kxij,rcell(3,3)
real*8 recell(3,3)
complex*16 cphase
! integer ix(maxnh)
integer, dimension (:), pointer :: ix
integer icoi,icoa
integer iprop,inn,it,in,ind
real*8 xc
logical tinit,tlast
!-----------------------------------------------------------------------
! SAVED:
! save numh,listh,indxuo,Gamma
! save H,S,efs,rcell,xij,listhptr,nuotot
! save ix
!=======================================================================
! BEGIN
iprop = 3
icoa = 0
icoi = 0
if (.not. LFrstTime .and. LJob) then
H=>LH
if (.not. Lgamma) xij=>Lxij
S=>LS
efs=>Lefs
listh=>Llisth
listhptr=>Llisthptr
numh=>Lnumh
indxuo=>Lindxuo
! allocate(ix(size(Lix)))
ix=>Lix
nuotot=Lnuotot
rcell=Lrcell
gamma=Lgamma
end if
if (.not. RFrstTime .and. RJob) then
H=>RH
if (.not. Rgamma) xij=>Rxij
S=>RS
efs=>Refs
listh=>Rlisth
listhptr=>Rlisthptr
numh=>Rnumh
indxuo=>Rindxuo
! allocate(ix(size(Rix)))
ix=>Rix
nuotot=Rnuotot
rcell=Rrcell
gamma=Rgamma
end if
!-----------------------------------------------------------------
! Read-in Hamiltonian/Overlap parameters from HS-lattice-file
! Only read-in firsttime:
!
if(tinit) then
!-----------------------------------------------------------------
nullify(H)
nullify(S)
nullify(xij)
nullify(indxuo)
nullify(listh)
nullify(listhptr)
nullify(numh)
nullify(efs)
nullify(xa)
! FDN kscell and kdispl added as dummys
call TSiohs('read', &
hsfile, gamma, nua, nuotot,notot,nspin, &
maxnh,numh, listhptr, listh, H, S, qtot, temp, &
xij, indxuo, efs, cell, isa, lasto, xa, &
kscell, kdispl)
! FDN
nuo = nuotot
if (LFrstTime .and. LJob) then
allocate(LH00(nuo*nuo))
allocate(LS00(nuo*nuo))
allocate(LH01(nuo*nuo))
allocate(LS01(nuo*nuo))
! Alocar matrizes que sao salvas
call alloc_gf_vars(LH,LS,Lxij,Lindxuo,Llisth,Llisthptr,Lnumh &
,Lefs,Lix,notot,nuotot,maxnh,nspin,gamma)
end if
if (RFrstTime .and. RJob) then
allocate(RH00(nuo*nuo))
allocate(RS00(nuo*nuo))
allocate(RH01(nuo*nuo))
allocate(RS01(nuo*nuo))
! Alocar matrizes que sao salvas
call alloc_gf_vars(RH,RS,Rxij,Rindxuo,Rlisth,Rlisthptr,Rnumh &
,Refs,Rix,notot,nuotot,maxnh,nspin,gamma)
end if
if (IOnode) then
write(joutfile,*) 'unit cell:'
do j=1,3
write(joutfile,'(3F8.4)') (cell(i,j),i=1,3)
end do
end if ! IOnode
call reclat(cell,rcell,1) !reciprocal of cell incl. 2Pi!
call reclat(cell,recell,0)
if(.not. Gamma) then
allocate(xo(3,nuo))
if (associated(ix)) nullify(ix)
allocate (ix(maxnh))
!
! Transform xij so there is no k-dep. phase within uc.
!
! ... but first find orbital coordinate
do ia=1,nua
do iuo=lasto(ia-1)+1,lasto(ia)
xo(1,iuo)=xa(1,ia)
xo(2,iuo)=xa(2,ia)
xo(3,iuo)=xa(3,ia)
end do !iuo
end do !ia in uc
do iuo = 1,nuo
do j = 1,numh(iuo)
ind = listhptr(iuo) + j
jo = listh(ind)
juo = indxuo(jo)
xij(1,ind)=xij(1,ind)-(xo(1,juo)-xo(1,iuo))
xij(2,ind)=xij(2,ind)-(xo(2,juo)-xo(2,iuo))
xij(3,ind)=xij(3,ind)-(xo(3,juo)-xo(3,iuo))
xc =0.0
do i = 1,3
xc = xc + xij(i,ind)*recell(i,iprop)
end do
ix(ind) = nint(xc)
icoa = max(icoa,nint(xc))
icoi = min(icoi,nint(xc))
enddo
enddo
deallocate( xo )
end if ! not Gamma
deallocate( isa )
deallocate( xa )
if (LFrstTime .and. LJob ) then
call cp_gf_vars(H,S,xij,indxuo,listh,listhptr,numh,efs,ix, &
rcell,nuotot, gamma)
! LFrstTime=.false.
end if
if (RFrstTime .and. RJob ) then
call cp_gf_vars(H,S,xij,indxuo,listh,listhptr,numh,efs,ix, &
rcell,nuotot, gamma)
! RFrstTime=.false.
end if
tinit = .false.
return
!-----------------------------------------------------------------
end if !tinit
!-----------------------------------------------------------------
if(tlast) then
return
endif
k=kpoint
!-----------------------------------------------------------------
if (tkham)then
!-----------------------------------------------------------------
!
! Setup H,S for this k-point:
!
do inn = 1,nuo*nuo
Hk(inn) = dcmplx(0.d0,0.d0)
Sk(inn) = dcmplx(0.d0,0.d0)
enddo
if(.not.Gamma) then
do iuo = 1,nuo
do j = 1,numh(iuo)
ind = listhptr(iuo) + j
jo = listh(ind)
juo = indxuo(jo)
kxij = (k(1) * xij(1,ind) + &
k(2) * xij(2,ind) + &
k(3) * xij(3,ind) )
cphase = cdexp(dcmplx(0d0,1d0)*kxij)
inn = iuo+(juo-1)*nuo
Hk(inn) = Hk(inn)+H(ind,ispin)*cphase
Sk(inn) = Sk(inn)+S(ind)*cphase
enddo
enddo
else !Gamma!
do io = 1,nuo
do j = 1,numh(io)
ind = listhptr(io) + j
jo = listh(ind)
inn = io+(jo-1)*nuo
Hk(inn) = Hk(inn)+H(ind,ispin)
Sk(inn) = Sk(inn)+S(ind)
enddo
enddo
end if !Gamma or not
!
! Symmetrize and *make EF the energy-zero*!!!
!
do iuo = 1,nuo
do juo = 1,iuo-1
it = juo+(iuo-1)*nuo
in = iuo+(juo-1)*nuo
Sk(it) = 0.5d0*( Sk(it) + dconjg(Sk(in)) )
Sk(in) = dconjg(Sk(it))
Hk(it) = 0.5d0*( Hk(it) + dconjg(Hk(in)) ) &
- efs(ispin)*Sk(it)
Hk(in) = dconjg(Hk(it))
enddo
in = iuo+(iuo-1)*nuo
Sk(in) = Sk(in) - dcmplx(0d0,1d0)*dimag(Sk(in))
Hk(in) = Hk(in) - dcmplx(0d0,1d0)*dimag(Hk(in)) &
- efs(ispin)*Sk(in)
enddo
!-----------------------------------------------------------------
else !tkham
!-----------------------------------------------------------------
! Setup Transfer H,S for this k||-point:
!
if(gamma)then
write(6,*) 'Transfer matrix not possible with gamma'
stop 'Transfer matrix not possible with gamma'
endif
do inn = 1,nuo*nuo
Hk(inn) = dcmplx(0.d0,0.d0)
Sk(inn) = dcmplx(0.d0,0.d0)
Hk2(inn) = dcmplx(0.d0,0.d0)
Sk2(inn) = dcmplx(0.d0,0.d0)
enddo
do iuo = 1,nuo
do j = 1,numh(iuo)
ind = listhptr(iuo) + j
jo = listh(ind)
juo = indxuo(jo)
kxij = (k(1) * xij(1,ind) + &
k(2) * xij(2,ind) + &
k(3) * xij(3,ind) - &
k(iprop) *xij(iprop,ind) )
cphase = cdexp(dcmplx(0d0,1d0)*kxij)
inn = iuo+(juo-1)*nuo
if(ix(ind).eq.0) then
Hk(inn) = Hk(inn)+H(ind,ispin)*cphase
Sk(inn) = Sk(inn)+S(ind)*cphase
else if(ix(ind).eq.1) then
Hk2(inn) = Hk2(inn)+H(ind,ispin)*cphase
Sk2(inn) = Sk2(inn)+S(ind)*cphase
endif
enddo
enddo
!
! Symmetrize and *make EF the energy-zero*!!!
!
do iuo = 1,nuo
do juo = 1,iuo-1
it = juo+(iuo-1)*nuo
in = iuo+(juo-1)*nuo
Sk(it) = 0.5d0*( Sk(it) + dconjg(Sk(in)) )
Sk(in) = dconjg(Sk(it))
Hk(it) = 0.5d0*( Hk(it) + dconjg(Hk(in)) ) &
- efs(ispin)*Sk(it)
Hk(in) = dconjg(Hk(it))
enddo
in = iuo+(iuo-1)*nuo
Sk(in)=Sk(in) - dcmplx(0d0,1d0)*dimag(Sk(in))
Hk(in)=Hk(in) - dcmplx(0d0,1d0)*dimag(Hk(in)) &
- efs(ispin)*Sk(in)
enddo
do iuo = 1,nuo
do juo = 1,nuo
in = iuo+(juo-1)*nuo
Hk2(in)=Hk2(in) - efs(ispin)*Sk2(in)
enddo
enddo
!-----------------------------------------------------------------
endif !tkham
!-----------------------------------------------------------------
! ===============================================================
return
END subroutine sethhm2
! ===============================================================
end module m_tbt_gf
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