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VCA_GF_NORMAL.f90
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MODULE VCA_GF_NORMAL
USE VCA_GF_SHARED
USE VCA_AUX_FUNX
implicit none
private
public :: build_gf_normal
public :: build_sigma_normal
integer :: istate
integer :: isector,jsector
integer :: idim,idimUP,idimDW
integer :: jdim,jdimUP,jdimDW
complex(8),allocatable :: vvinit(:),vvloc(:)
complex(8),allocatable :: cvinit(:)
real(8),allocatable :: alfa_(:),beta_(:)
integer :: ialfa,ibeta
integer :: jalfa,jbeta
integer :: r
integer :: i,iup,idw
integer :: j,jup,jdw
integer :: m,mup,mdw
real(8) :: sgn,norm2,norm0
integer :: Nitermax,Nlanc,vecDim
contains
!+------------------------------------------------------------------+
! NORMAL
!+------------------------------------------------------------------+
subroutine build_gf_normal()
integer :: iorb,jorb,ispin,i,counter
integer :: Nstates
real(8) :: chan4
integer :: isite,jsite,ibath,icomposite,jbath,jcomposite
logical :: MaskBool
!
if(vca_gf_symmetric)then
chan4=0.d0
else
chan4=1.d0
endif
counter=1
!
if(allocated(impGmatrix))deallocate(impGmatrix)
allocate(impGmatrix(Nlat,Nlat,Nspin,Nspin,Norb,Norb))
!
if(MPIMASTER)call start_timer
!
Nstates = state_list%size
max_exc=-huge(1d0) !find the max excitation
!Spin-Orbital diagonal:
do ispin=1,Nspin
do iorb=1,Norb
if(verbose .ge. 2)write(LOGfile,"(A)")"Get impG_l"//str(iorb)//"_s"//str(ispin)
do isite=1,Nlat
!site-digonal:
call GFmatrix_allocate(impGmatrix(isite,isite,ispin,ispin,iorb,iorb),Nstate=Nstates) !2= add,del exc. c^+_i|psi>
call lanc_build_gf_normal_main(isite,iorb,ispin)
!
counter=counter+1
if(MPIMASTER .and. (verbose .eq. 1))call eta(counter,Nlat*Nlat*Nspin*Norb*Norb)
!site-off-diagonal:
do jsite=1,Nlat
do jorb=1,Norb
if(isite==jsite .and. iorb==jorb)cycle
call GFmatrix_allocate(impGmatrix(isite,jsite,ispin,ispin,iorb,jorb),Nstate=Nstates)!4=add,del exc. (c^+_i + c^+_j)/(c^+_i +ic^+_j)|psi>
if(vca_gf_symmetric)then
call lanc_build_gf_normal_mix_chan2(isite,jsite,iorb,jorb,ispin)
counter=counter+1
if(verbose .eq. 1)call eta(counter,Nlat*Nlat*Nspin*Norb*Norb)
else
call lanc_build_gf_normal_mix_chan4(isite,jsite,iorb,jorb,ispin)
counter=counter+1
if(MPIMASTER .AND. (verbose .eq. 1))call eta(counter,Nlat*Nlat*Nspin*Norb*Norb)
endif
enddo
enddo
enddo
enddo
!
!nondiagonal trick
do isite=1,Nlat
do jsite=1,Nlat
do iorb=1,Norb
do jorb=1,Norb
if(isite==jsite .and. iorb==jorb)cycle
impGmats(isite,jsite,ispin,ispin,iorb,jorb,:) = 0.5d0*(impGmats(isite,jsite,ispin,ispin,iorb,jorb,:) &
- (one-chan4*xi)*impGmats(isite,isite,ispin,ispin,iorb,iorb,:) - (one-chan4*xi)*impGmats(jsite,jsite,ispin,ispin,jorb,jorb,:))
impGreal(isite,jsite,ispin,ispin,iorb,jorb,:) = 0.5d0*(impGreal(isite,jsite,ispin,ispin,iorb,jorb,:) &
- (one-chan4*xi)*impGreal(isite,isite,ispin,ispin,iorb,iorb,:) - (one-chan4*xi)*impGreal(jsite,jsite,ispin,ispin,jorb,jorb,:))
enddo
!impGmats(isite,jsite,ispin,ispin,iorb,iorb,:) = 0.5d0*(impGmats(isite,jsite,ispin,ispin,iorb,iorb,:) &
! - impGmats(isite,isite,ispin,ispin,iorb,iorb,:) - impGmats(jsite,jsite,ispin,ispin,iorb,iorb,:))
!impGreal(isite,jsite,ispin,ispin,iorb,iorb,:) = 0.5d0*(impGreal(isite,jsite,ispin,ispin,iorb,iorb,:) &
! - impGreal(isite,isite,ispin,ispin,iorb,iorb,:) - impGreal(jsite,jsite,ispin,ispin,iorb,iorb,:))
enddo
enddo
enddo
enddo
if(MPIMASTER)call stop_timer(unit=LOGfile)
end subroutine build_gf_normal
!################################################################
!################################################################
!################################################################
!################################################################
subroutine lanc_build_gf_normal_main(isite,iorb,ispin)
integer,intent(in) :: iorb,ispin,isite
integer,dimension(2*Ns_Ud) :: Indices
integer,dimension(2*Ns_Ud) :: Jndices
integer,dimension(Ns_Ud) :: iDimUps,iDimDws
integer,dimension(Ns_Ud) :: jDimUps,jDimDws
integer,dimension(2,Ns_Orb) :: Nud
integer,dimension(2) :: Iud,Jud
integer :: is
type(sector_map) :: HI(2*Ns_Ud),HJ(2*Ns_Ud)
!
!if(vca_total_ud)then
ialfa = 1
! iorb1 = iorb
!else
!ialfa = iorb
!iorb1 = 1
!endif
ibeta = ialfa + (ispin-1)*Ns_Ud
!
is = imp_state_index(isite,iorb)
!
if(verbose .ge. 2)write(LOGfile,*)"Solving G_cluster_I"//str(isite,3)//"_J"//str(isite,3)//"_l"//str(iorb)//str(iorb)
!
do istate=1,state_list%size
call GFmatrix_allocate(impGmatrix(isite,isite,ispin,ispin,iorb,iorb),istate=istate,Nchan=2) !2= add,del exc. c^+_i|psi>
!print*,istate
isector = es_return_sector(state_list,istate)
state_e = es_return_energy(state_list,istate)
#ifdef _MPI
if(MpiStatus)then
state_cvec => es_return_cvector(MpiComm,state_list,istate)
else
state_cvec => es_return_cvector(state_list,istate)
endif
#else
state_cvec => es_return_cvector(state_list,istate)
#endif
!
idim = getdim(isector)
call get_DimUp(isector,iDimUps)
call get_DimDw(isector,iDimDws)
iDimUp = product(iDimUps)
iDimDw = product(iDimDws)
call build_sector(isector,HI)
!
!
!ADD ONE PARTICLE:
jsector = getCDGsector(ialfa,ispin,isector)
if(jsector/=0)then
!
jdim = getdim(jsector)
call get_DimUp(jsector,jDimUps)
call get_DImDw(jsector,jDimDws)
jDimUp = product(jDimUps)
jDimDw = product(jDimDws)
!The Op|gs> is worked out by the master only:
if(MpiMaster)then
if(verbose==3)write(LOGfile,"(A,I6)")' add particle:',jsector
!
allocate(vvinit(jdim)) ; vvinit=zero
!
call build_sector(jsector,HJ)
do i=1,iDim
call state2indices(i,[iDimUps,iDimDws],Indices)
iud(1) = HI(ialfa)%map(Indices(ialfa))
iud(2) = HI(ialfa+Ns_Ud)%map(Indices(ialfa+Ns_Ud))
nud(1,:) = Bdecomp(iud(1),Ns_Orb)
nud(2,:) = Bdecomp(iud(2),Ns_Orb)
!
if(Nud(ispin,is)/=0)cycle
call cdg(is,iud(ispin),r,sgn)
Jndices = Indices
Jndices(ibeta) = binary_search(HJ(ibeta)%map,r)
call indices2state(Jndices,[jDimUps,jDimDws],j)
!
vvinit(j) = sgn*state_cvec(i)
enddo
call delete_sector(jsector,HJ)
!
norm2=dot_product(vvinit,vvinit)
if(verbose==3)write(LOGfile,"(A,F6.4)")' Add particle - Norm vvinit: ',norm2
vvinit=vvinit/sqrt(norm2)
endif
!
nlanc=min(jdim,lanc_nGFiter)
allocate(alfa_(nlanc),beta_(nlanc))
alfa_=0.d0
beta_=0.d0
call build_Hv_sector(jsector)
#ifdef _MPI
if(MpiStatus)then
if(MpiComm /= MPI_COMM_NULL)call Bcast_MPI(MpiComm,norm2)
vecDim = vecDim_Hv_sector(jsector)
allocate(vvloc(vecDim))
if(MpiComm /= MPI_COMM_NULL) call scatter_vector_MPI(MpiComm,vvinit,vvloc)
call sp_lanc_tridiag(MpiComm,spHtimesV_p,vvloc,alfa_,beta_)
else
call sp_lanc_tridiag(spHtimesV_p,vvinit,alfa_,beta_)
endif
#else
call sp_lanc_tridiag(spHtimesV_p,vvinit,alfa_,beta_)
#endif
call delete_Hv_sector()
call add_to_lanczos_gf_normal(one*norm2,state_e,alfa_,beta_,1,isite,isite,iorb,iorb,ispin,1,istate)
!
deallocate(alfa_,beta_)
if(allocated(vvinit))deallocate(vvinit)
if(allocated(vvloc))deallocate(vvloc)
else
call GFmatrix_allocate(impGmatrix(isite,isite,ispin,ispin,iorb,iorb),istate=istate,ichan=1,Nexc=0)
endif
!
!REMOVE ONE PARTICLE:
jsector = getCsector(ialfa,ispin,isector)
if(jsector/=0)then
!
jdim = getdim(jsector)
call get_DimUp(jsector,jDimUps)
call get_DImDw(jsector,jDimDws)
jDimUp = product(jDimUps)
jDimDw = product(jDimDws)
!
if(MpiMaster)then
if(verbose==3)write(LOGfile,"(A,I6)")' del particle:',jsector
allocate(vvinit(jdim)) ; vvinit=zero
!
call build_sector(jsector,HJ)
do i=1,iDim
call state2indices(i,[iDimUps,iDimDws],Indices)
iud(1) = HI(ialfa)%map(Indices(ialfa))
iud(2) = HI(ialfa+Ns_Ud)%map(Indices(ialfa+Ns_Ud))
nud(1,:) = Bdecomp(iud(1),Ns_Orb)
nud(2,:) = Bdecomp(iud(2),Ns_Orb)
!
if(nud(ispin,is)/=1)cycle
call c(is,iud(ispin),r,sgn)
Jndices = Indices
Jndices(ibeta) = binary_search(HJ(ibeta)%map,r)
call indices2state(Jndices,[jDimUps,jDimDws],j)
!
vvinit(j) = sgn*state_cvec(i)
enddo
call delete_sector(jsector,HJ)
!
norm2=dot_product(vvinit,vvinit)
if(verbose==3)write(LOGfile,"(A,F6.4)")' Remove particle - Norm vvinit: ',norm2
vvinit=vvinit/sqrt(norm2)
endif
!
nlanc=min(jdim,lanc_nGFiter)
allocate(alfa_(nlanc),beta_(nlanc))
alfa_=0.d0
beta_=0.d0
call build_Hv_sector(jsector)
#ifdef _MPI
if(MpiStatus)then
if(MpiComm /= MPI_COMM_NULL)call Bcast_MPI(MpiComm,norm2)
vecDim = vecDim_Hv_sector(jsector)
allocate(vvloc(vecDim))
if(MpiComm /= MPI_COMM_NULL) call scatter_vector_MPI(MpiComm,vvinit,vvloc)
call sp_lanc_tridiag(MpiComm,spHtimesV_p,vvloc,alfa_,beta_)
else
call sp_lanc_tridiag(spHtimesV_p,vvinit,alfa_,beta_)
endif
#else
call sp_lanc_tridiag(spHtimesV_p,vvinit,alfa_,beta_)
#endif
call delete_Hv_sector()
call add_to_lanczos_gf_normal(one*norm2,state_e,alfa_,beta_,-1,isite,isite,iorb,iorb,ispin,2,istate)
!
deallocate(alfa_,beta_)
if(allocated(vvinit))deallocate(vvinit)
if(allocated(vvloc))deallocate(vvloc)
else
call GFmatrix_allocate(impGmatrix(isite,isite,ispin,ispin,iorb,iorb),istate=istate,ichan=2,Nexc=0)
endif
!
!
#ifdef _MPI
if(MpiStatus)then
if(associated(state_cvec))deallocate(state_cvec)
else
if(associated(state_cvec))nullify(state_cvec)
endif
#else
if(associated(state_cvec))nullify(state_cvec)
#endif
!
call delete_sector(isector,HI)
!
enddo
return
end subroutine lanc_build_gf_normal_main
!################################################################
!################################################################
!################################################################
!################################################################
subroutine lanc_build_gf_normal_mix_chan2(isite,jsite,iorb,jorb,ispin)
integer :: iorb,jorb,ispin,isite,jsite,istate,is,js
integer,dimension(2*Ns_Ud) :: Indices
integer,dimension(2*Ns_Ud) :: Jndices
integer,dimension(Ns_Ud) :: iDimUps,iDimDws
integer,dimension(Ns_Ud) :: jDimUps,jDimDws
integer,dimension(2,Ns_Orb) :: Nud
integer,dimension(2) :: iud,jud
type(sector_map) :: HI(2*Ns_Ud),HJ(2*Ns_Ud)
!
! if(vca_total_ud)then
ialfa = 1
jalfa = 1
! iorb1 = iorb
! jorb1 = jorb
! else
! ialfa = iorb
! jalfa = jorb
! iorb1 = 1
! jorb1 = 1
! endif
ibeta = ialfa + (ispin-1)*Ns_Ud
jbeta = jalfa + (ispin-1)*Ns_Ud
!
is = imp_state_index(isite,iorb)
js = imp_state_index(jsite,jorb)
!
if(verbose .ge. 2)write(LOGfile,*)"Solving G_cluster_I"//str(isite,3)//"_J"//str(jsite,3)//"_l"//str(iorb)//str(jorb)
!
do istate=1,state_list%size
call GFmatrix_allocate(impGmatrix(isite,jsite,ispin,ispin,iorb,jorb),istate=istate,Nchan=2) !2= add,del exc. c^+_i|psi>
isector = es_return_sector(state_list,istate)
state_e = es_return_energy(state_list,istate)
#ifdef _MPI
if(MpiStatus)then
state_cvec => es_return_cvector(MpiComm,state_list,istate)
else
state_cvec => es_return_cvector(state_list,istate)
endif
#else
state_cvec => es_return_cvector(state_list,istate)
#endif
!
!
idim = getdim(isector)
call get_DimUp(isector,iDimUps)
call get_DimDw(isector,iDimDws)
call build_sector(isector,HI)
!
!
!EVALUATE (c^+_is + c^+_js)|gs>
jsector = getCDGsector(ialfa,ispin,isector)
if(jsector/=0)then
!
jdim = getdim(jsector)
call get_DimUp(jsector,jDimUps)
call get_DImDw(jsector,jDimDws)
!
if(MpiMaster)then
if(verbose==3)write(LOGfile,"(A,I15)")' add particle cdg_is+cdg_js:',jsector
allocate(vvinit(jdim)) ; vvinit=zero
!
call build_sector(jsector,HJ)
do i=1,iDim
call state2indices(i,[iDimUps,iDimDws],Indices)
iud(1) = HI(ialfa)%map(Indices(ialfa))
iud(2) = HI(ialfa+Ns_Ud)%map(Indices(ialfa+Ns_Ud))
nud(1,:) = Bdecomp(iud(1),Ns_Orb)
nud(2,:) = Bdecomp(iud(2),Ns_Orb)
!
if(nud(ispin,is)/=0)cycle
call cdg(is,iud(ispin),r,sgn)
!
Jndices = Indices
Jndices(ibeta) = binary_search(HJ(ibeta)%map,r)
call indices2state(Jndices,[jDimUps,jDimDws],j)
!
vvinit(j) = sgn*state_cvec(i)
enddo
do i=1,iDim
call state2indices(i,[iDimUps,iDimDws],Indices)
iud(1) = HI(jalfa)%map(Indices(jalfa))
iud(2) = HI(jalfa+Ns_Ud)%map(Indices(jalfa+Ns_Ud))
nud(1,:) = Bdecomp(iud(1),Ns_Orb)
nud(2,:) = Bdecomp(iud(2),Ns_Orb)
!
if(nud(ispin,js)/=0)cycle
call cdg(js,iud(ispin),r,sgn)
!
Jndices = Indices
Jndices(jbeta) = binary_search(HJ(jbeta)%map,r)
call indices2state(Jndices,[jDimUps,jDimDws],j)
!
vvinit(j) = vvinit(j) + sgn*state_cvec(i)
enddo
call delete_sector(jsector,HJ)
!
norm2=dot_product(vvinit,vvinit)
if(verbose==3)write(LOGfile,"(A,F6.4)")' Add particle - Norm vvinit: ',norm2
vvinit=vvinit/sqrt(norm2)
endif
!
nlanc=min(jdim,lanc_nGFiter)
allocate(alfa_(nlanc),beta_(nlanc))
alfa_=0.d0
beta_=0.d0
call build_Hv_sector(jsector)
#ifdef _MPI
if(MpiStatus)then
if(MpiComm /= MPI_COMM_NULL)call Bcast_MPI(MpiComm,norm2)
vecDim = vecDim_Hv_sector(jsector)
allocate(vvloc(vecDim))
if(MpiComm /= MPI_COMM_NULL) call scatter_vector_MPI(MpiComm,vvinit,vvloc)
call sp_lanc_tridiag(MpiComm,spHtimesV_p,vvloc,alfa_,beta_)
else
call sp_lanc_tridiag(spHtimesV_p,vvinit,alfa_,beta_)
endif
#else
call sp_lanc_tridiag(spHtimesV_p,vvinit,alfa_,beta_)
#endif
call delete_Hv_sector()
call add_to_lanczos_gf_normal(one*norm2,state_e,alfa_,beta_,1,isite,jsite,iorb,jorb,ispin,1,istate)
!
deallocate(alfa_,beta_)
if(allocated(vvinit))deallocate(vvinit)
if(allocated(vvloc))deallocate(vvloc)
else
call GFmatrix_allocate(impGmatrix(isite,jsite,ispin,ispin,iorb,jorb),istate=istate,ichan=1,Nexc=0)
endif
!
!EVALUATE (c_is + c_js)|gs>
jsector = getCsector(ialfa,ispin,isector)
if(jsector/=0)then
!
jdim = getdim(jsector)
call get_DimUp(jsector,jDimUps)
call get_DImDw(jsector,jDimDws)
!
if(MpiMaster)then
if(verbose==3)write(LOGfile,"(A,I15)")' del particle c_is+c_js:',jsector
allocate(vvinit(jdim)) ; vvinit=zero
!
call build_sector(jsector,HJ)
do i=1,iDim
call state2indices(i,[iDimUps,iDimDws],Indices)
iud(1) = HI(ialfa)%map(Indices(ialfa))
iud(2) = HI(ialfa+Ns_Ud)%map(Indices(ialfa+Ns_Ud))
nud(1,:) = Bdecomp(iud(1),Ns_Orb)
nud(2,:) = Bdecomp(iud(2),Ns_Orb)
!
if(nud(ispin,is)/=1)cycle
call c(is,iud(ispin),r,sgn)
!
Jndices = Indices
Jndices(ibeta) = binary_search(HJ(ibeta)%map,r)
call indices2state(Jndices,[jDimUps,jDimDws],j)
!
vvinit(j) = sgn*state_cvec(i)
enddo
do i=1,iDim
call state2indices(i,[iDimUps,iDimDws],Indices)
iud(1) = HI(jalfa)%map(Indices(jalfa))
iud(2) = HI(jalfa+Ns_Ud)%map(Indices(jalfa+Ns_Ud))
nud(1,:) = Bdecomp(iud(1),Ns_Orb)
nud(2,:) = Bdecomp(iud(2),Ns_Orb)
!
if(nud(ispin,js)/=1)cycle
call c(js,iud(ispin),r,sgn)
!
Jndices = Indices
Jndices(jbeta) = binary_search(HJ(jbeta)%map,r)
call indices2state(Jndices,[jDimUps,jDimDws],j)
!
vvinit(j) = vvinit(j) + sgn*state_cvec(i)
enddo
call delete_sector(jsector,HJ)
!
norm2=dot_product(vvinit,vvinit)
if(verbose==3)write(LOGfile,"(A,F6.4)")' Del particle - Norm vvinit: ',norm2
vvinit=vvinit/sqrt(norm2)
endif
!
nlanc=min(jdim,lanc_nGFiter)
allocate(alfa_(nlanc),beta_(nlanc))
alfa_=0.d0
beta_=0.d0
call build_Hv_sector(jsector)
#ifdef _MPI
if(MpiStatus)then
if(MpiComm /= MPI_COMM_NULL)call Bcast_MPI(MpiComm,norm2)
vecDim = vecDim_Hv_sector(jsector)
allocate(vvloc(vecDim))
if(MpiComm /= MPI_COMM_NULL) call scatter_vector_MPI(MpiComm,vvinit,vvloc)
call sp_lanc_tridiag(MpiComm,spHtimesV_p,vvloc,alfa_,beta_)
else
call sp_lanc_tridiag(spHtimesV_p,vvinit,alfa_,beta_)
endif
#else
call sp_lanc_tridiag(spHtimesV_p,vvinit,alfa_,beta_)
#endif
call delete_Hv_sector()
call add_to_lanczos_gf_normal(one*norm2,state_e,alfa_,beta_,-1,isite,jsite,iorb,jorb,ispin,2,istate)
!
deallocate(alfa_,beta_)
if(allocated(vvinit))deallocate(vvinit)
if(allocated(vvloc))deallocate(vvloc)
else
call GFmatrix_allocate(impGmatrix(isite,jsite,ispin,ispin,iorb,jorb),istate=istate,ichan=2,Nexc=0)
endif
!
#ifdef _MPI
if(MpiStatus)then
if(associated(state_cvec))deallocate(state_cvec)
else
if(associated(state_cvec))nullify(state_cvec)
endif
#else
if(associated(state_cvec))nullify(state_cvec)
#endif
call delete_sector(isector,HI)
!
enddo
return
end subroutine lanc_build_gf_normal_mix_chan2
subroutine lanc_build_gf_normal_mix_chan4(isite,jsite,iorb,jorb,ispin)
integer :: iorb,jorb,ispin,isite,jsite,istate,is,js
integer,dimension(2*Ns_Ud) :: Indices
integer,dimension(2*Ns_Ud) :: Jndices
integer,dimension(Ns_Ud) :: iDimUps,iDimDws
integer,dimension(Ns_Ud) :: jDimUps,jDimDws
integer,dimension(2,Ns_Orb) :: Nud
integer,dimension(2) :: iud,jud
type(sector_map) :: HI(2*Ns_Ud),HJ(2*Ns_Ud)
!
! if(vca_total_ud)then
ialfa = 1
jalfa = 1
! iorb1 = iorb
! jorb1 = jorb
! else
! ialfa = iorb
! jalfa = jorb
! iorb1 = 1
! jorb1 = 1
! endif
ibeta = ialfa + (ispin-1)*Ns_Ud
jbeta = jalfa + (ispin-1)*Ns_Ud
!
is = imp_state_index(isite,iorb)
js = imp_state_index(jsite,jorb)
!
if(verbose .ge. 2)write(LOGfile,*)"Solving G_cluster_I"//str(isite,3)//"_J"//str(jsite,3)//"_l"//str(iorb)//str(jorb)
!
do istate=1,state_list%size
call GFmatrix_allocate(impGmatrix(isite,jsite,ispin,ispin,iorb,jorb),istate=istate,Nchan=4) !2= add,del exc. c^+_i|psi>
isector = es_return_sector(state_list,istate)
state_e = es_return_energy(state_list,istate)
#ifdef _MPI
if(MpiStatus)then
state_cvec => es_return_cvector(MpiComm,state_list,istate)
else
state_cvec => es_return_cvector(state_list,istate)
endif
#else
state_cvec => es_return_cvector(state_list,istate)
#endif
!
!
idim = getdim(isector)
call get_DimUp(isector,iDimUps)
call get_DimDw(isector,iDimDws)
call build_sector(isector,HI)
!
!
!EVALUATE (c^+_is + c^+_js)|gs>
jsector = getCDGsector(ialfa,ispin,isector)
if(jsector/=0)then
!
jdim = getdim(jsector)
call get_DimUp(jsector,jDimUps)
call get_DImDw(jsector,jDimDws)
!
if(MpiMaster)then
if(verbose==3)write(LOGfile,"(A,I15)")' add particle cdg_is+cdg_js:',jsector
allocate(vvinit(jdim)) ; vvinit=zero
!
call build_sector(jsector,HJ)
do i=1,iDim
call state2indices(i,[iDimUps,iDimDws],Indices)
iud(1) = HI(ialfa)%map(Indices(ialfa))
iud(2) = HI(ialfa+Ns_Ud)%map(Indices(ialfa+Ns_Ud))
nud(1,:) = Bdecomp(iud(1),Ns_Orb)
nud(2,:) = Bdecomp(iud(2),Ns_Orb)
!
if(nud(ispin,is)/=0)cycle
call cdg(is,iud(ispin),r,sgn)
!
Jndices = Indices
Jndices(ibeta) = binary_search(HJ(ibeta)%map,r)
call indices2state(Jndices,[jDimUps,jDimDws],j)
!
vvinit(j) = sgn*state_cvec(i)
enddo
do i=1,iDim
call state2indices(i,[iDimUps,iDimDws],Indices)
iud(1) = HI(jalfa)%map(Indices(jalfa))
iud(2) = HI(jalfa+Ns_Ud)%map(Indices(jalfa+Ns_Ud))
nud(1,:) = Bdecomp(iud(1),Ns_Orb)
nud(2,:) = Bdecomp(iud(2),Ns_Orb)
!
if(nud(ispin,js)/=0)cycle
call cdg(js,iud(ispin),r,sgn)
!
Jndices = Indices
Jndices(jbeta) = binary_search(HJ(jbeta)%map,r)
call indices2state(Jndices,[jDimUps,jDimDws],j)
!
vvinit(j) = vvinit(j) + sgn*state_cvec(i)
enddo
call delete_sector(jsector,HJ)
!
norm2=dot_product(vvinit,vvinit)
if(verbose==3)write(LOGfile,"(A,F6.4)")' Add particle - Norm vvinit: ',norm2
vvinit=vvinit/sqrt(norm2)
endif
!
nlanc=min(jdim,lanc_nGFiter)
allocate(alfa_(nlanc),beta_(nlanc))
alfa_=0.d0
beta_=0.d0
call build_Hv_sector(jsector)
#ifdef _MPI
if(MpiStatus)then
if(MpiComm /= MPI_COMM_NULL)call Bcast_MPI(MpiComm,norm2)
vecDim = vecDim_Hv_sector(jsector)
allocate(vvloc(vecDim))
if(MpiComm /= MPI_COMM_NULL) call scatter_vector_MPI(MpiComm,vvinit,vvloc)
call sp_lanc_tridiag(MpiComm,spHtimesV_p,vvloc,alfa_,beta_)
else
call sp_lanc_tridiag(spHtimesV_p,vvinit,alfa_,beta_)
endif
#else
call sp_lanc_tridiag(spHtimesV_p,vvinit,alfa_,beta_)
#endif
call delete_Hv_sector()
call add_to_lanczos_gf_normal(one*norm2,state_e,alfa_,beta_,1,isite,jsite,iorb,jorb,ispin,1,istate)
!
deallocate(alfa_,beta_)
if(allocated(vvinit))deallocate(vvinit)
if(allocated(vvloc))deallocate(vvloc)
else
call GFmatrix_allocate(impGmatrix(isite,jsite,ispin,ispin,iorb,jorb),istate=istate,ichan=1,Nexc=0)
endif
!
!EVALUATE (c_is + c_js)|gs>
jsector = getCsector(ialfa,ispin,isector)
if(jsector/=0)then
!
jdim = getdim(jsector)
call get_DimUp(jsector,jDimUps)
call get_DImDw(jsector,jDimDws)
!
if(MpiMaster)then
if(verbose==3)write(LOGfile,"(A,I15)")' del particle c_is+c_js:',jsector
allocate(vvinit(jdim)) ; vvinit=zero
!
call build_sector(jsector,HJ)
do i=1,iDim
call state2indices(i,[iDimUps,iDimDws],Indices)
iud(1) = HI(ialfa)%map(Indices(ialfa))
iud(2) = HI(ialfa+Ns_Ud)%map(Indices(ialfa+Ns_Ud))
nud(1,:) = Bdecomp(iud(1),Ns_Orb)
nud(2,:) = Bdecomp(iud(2),Ns_Orb)
!
if(nud(ispin,is)/=1)cycle
call c(is,iud(ispin),r,sgn)
!
Jndices = Indices
Jndices(ibeta) = binary_search(HJ(ibeta)%map,r)
call indices2state(Jndices,[jDimUps,jDimDws],j)
!
vvinit(j) = sgn*state_cvec(i)
enddo
do i=1,iDim
call state2indices(i,[iDimUps,iDimDws],Indices)
iud(1) = HI(jalfa)%map(Indices(jalfa))
iud(2) = HI(jalfa+Ns_Ud)%map(Indices(jalfa+Ns_Ud))
nud(1,:) = Bdecomp(iud(1),Ns_Orb)
nud(2,:) = Bdecomp(iud(2),Ns_Orb)
!
if(nud(ispin,js)/=1)cycle
call c(js,iud(ispin),r,sgn)
!
Jndices = Indices
Jndices(jbeta) = binary_search(HJ(jbeta)%map,r)
call indices2state(Jndices,[jDimUps,jDimDws],j)
!
vvinit(j) = vvinit(j) + sgn*state_cvec(i)
enddo
call delete_sector(jsector,HJ)
!
norm2=dot_product(vvinit,vvinit)
if(verbose==3)write(LOGfile,"(A,F6.4)")' Del particle - Norm vvinit: ',norm2
vvinit=vvinit/sqrt(norm2)
endif
!
nlanc=min(jdim,lanc_nGFiter)
allocate(alfa_(nlanc),beta_(nlanc))
alfa_=0.d0
beta_=0.d0
call build_Hv_sector(jsector)
#ifdef _MPI
if(MpiStatus)then
if(MpiComm /= MPI_COMM_NULL)call Bcast_MPI(MpiComm,norm2)
vecDim = vecDim_Hv_sector(jsector)
allocate(vvloc(vecDim))
if(MpiComm /= MPI_COMM_NULL) call scatter_vector_MPI(MpiComm,vvinit,vvloc)
call sp_lanc_tridiag(MpiComm,spHtimesV_p,vvloc,alfa_,beta_)
else
call sp_lanc_tridiag(spHtimesV_p,vvinit,alfa_,beta_)
endif
#else
call sp_lanc_tridiag(spHtimesV_p,vvinit,alfa_,beta_)
#endif
call delete_Hv_sector()
call add_to_lanczos_gf_normal(one*norm2,state_e,alfa_,beta_,-1,isite,jsite,iorb,jorb,ispin,2,istate)
!
deallocate(alfa_,beta_)
if(allocated(vvinit))deallocate(vvinit)
if(allocated(vvloc))deallocate(vvloc)
else
call GFmatrix_allocate(impGmatrix(isite,jsite,ispin,ispin,iorb,jorb),istate=istate,ichan=2,Nexc=0)
endif
!
!EVALUATE (c^+_is + i*c^+_js)|gs>
jsector = getCDGsector(ialfa,ispin,isector)
if(jsector/=0)then
jdim = getdim(jsector)
call get_DimUp(jsector,jDimUps)
call get_DImDw(jsector,jDimDws)
if(MpiMaster)then
if(verbose==3)write(LOGfile,"(A,I15)")' add particle cdg_is+xi*cdg_js:',jsector
allocate(cvinit(jdim)) ; cvinit=zero
call build_sector(jsector,HJ)
do i=1,iDim
call state2indices(i,[iDimUps,iDimDws],Indices)
iud(1) = HI(ialfa)%map(Indices(ialfa))
iud(2) = HI(ialfa+Ns_Ud)%map(Indices(ialfa+Ns_Ud))
nud(1,:) = Bdecomp(iud(1),Ns_Orb)
nud(2,:) = Bdecomp(iud(2),Ns_Orb)
if(nud(ispin,is)/=0)cycle
call cdg(is,iud(ispin),r,sgn)
Jndices = Indices
Jndices(ibeta) = binary_search(HJ(ibeta)%map,r)
call indices2state(Jndices,[jDimUps,jDimDws],j)
cvinit(j) = sgn*state_cvec(i)
enddo
do i=1,iDim
call state2indices(i,[iDimUps,iDimDws],Indices)
iud(1) = HI(jalfa)%map(Indices(jalfa))
iud(2) = HI(jalfa+Ns_Ud)%map(Indices(jalfa+Ns_Ud))
nud(1,:) = Bdecomp(iud(1),Ns_Orb)
nud(2,:) = Bdecomp(iud(2),Ns_Orb)
if(nud(ispin,js)/=0)cycle
call cdg(js,iud(ispin),r,sgn)
Jndices = Indices
Jndices(jbeta) = binary_search(HJ(jbeta)%map,r)
call indices2state(Jndices,[jDimUps,jDimDws],j)
cvinit(j) = cvinit(j) + xi*sgn*state_cvec(i)
enddo
call delete_sector(jsector,HJ)
!
norm2=dot_product(cvinit,cvinit)
cvinit=cvinit/sqrt(norm2)
endif
nlanc=min(jdim,lanc_nGFiter)
allocate(alfa_(nlanc),beta_(nlanc))
alfa_=0.d0
beta_=0.d0
call build_Hv_sector(jsector)
#ifdef _MPI
if(MpiStatus)then
if(MpiComm /= MPI_COMM_NULL)call Bcast_MPI(MpiComm,norm2)
vecDim = vecDim_Hv_sector(jsector)
allocate(vvloc(vecDim))
if(MpiComm /= MPI_COMM_NULL) call scatter_vector_MPI(MpiComm,cvinit,vvloc)
call sp_lanc_tridiag(MpiComm,spHtimesV_p,vvloc,alfa_,beta_)
else
call sp_lanc_tridiag(spHtimesV_p,cvinit,alfa_,beta_)
endif
#else
call sp_lanc_tridiag(spHtimesV_p,cvinit,alfa_,beta_)
#endif
call delete_Hv_sector()
call add_to_lanczos_gf_normal(-xi*norm2,state_e,alfa_,beta_,1,isite,jsite,iorb,jorb,ispin,3,istate)
deallocate(alfa_,beta_)
if(allocated(cvinit))deallocate(cvinit)
if(allocated(vvloc))deallocate(vvloc)
else
call GFmatrix_allocate(impGmatrix(isite,jsite,ispin,ispin,iorb,jorb),istate=istate,ichan=3,Nexc=0)
endif
!
!EVALUATE (c_is - i*c_js)|gs>
jsector = getCsector(ialfa,ispin,isector)
if(jsector/=0)then
jdim = getdim(jsector)
call get_DimUp(jsector,jDimUps)
call get_DImDw(jsector,jDimDws)
!
if(MpiMaster)then
if(verbose==3)write(LOGfile,"(A,I15)")' del particle c_is-xi*c_js:',jsector
allocate(cvinit(jdim)) ; cvinit=zero
call build_sector(jsector,HJ)
do i=1,iDim
call state2indices(i,[iDimUps,iDimDws],Indices)
iud(1) = HI(ialfa)%map(Indices(ialfa))
iud(2) = HI(ialfa+Ns_Ud)%map(Indices(ialfa+Ns_Ud))
nud(1,:) = Bdecomp(iud(1),Ns_Orb)
nud(2,:) = Bdecomp(iud(2),Ns_Orb)
if(nud(ispin,is)/=1)cycle
call c(is,iud(ispin),r,sgn)
Jndices = Indices
Jndices(ibeta) = binary_search(HJ(ibeta)%map,r)
call indices2state(Jndices,[jDimUps,jDimDws],j)
cvinit(j) = sgn*state_cvec(i)
enddo
do i=1,iDim
call state2indices(i,[iDimUps,iDimDws],Indices)
iud(1) = HI(jalfa)%map(Indices(jalfa))
iud(2) = HI(jalfa+Ns_Ud)%map(Indices(jalfa+Ns_Ud))
nud(1,:) = Bdecomp(iud(1),Ns_Orb)
nud(2,:) = Bdecomp(iud(2),Ns_Orb)
if(nud(ispin,js)/=1)cycle
call c(js,iud(ispin),r,sgn)
Jndices = Indices
Jndices(jbeta) = binary_search(HJ(jbeta)%map,r)
call indices2state(Jndices,[jDimUps,jDimDws],j)
cvinit(j) = cvinit(j) - xi*sgn*state_cvec(i)
enddo
call delete_sector(jsector,HJ)
!
norm2=dot_product(cvinit,cvinit)
cvinit=cvinit/sqrt(norm2)
endif
!
nlanc=min(jdim,lanc_nGFiter)
allocate(alfa_(nlanc),beta_(nlanc))
alfa_=0.d0
beta_=0.d0
call build_Hv_sector(jsector)
#ifdef _MPI
if(MpiStatus)then
if(MpiComm /= MPI_COMM_NULL)call Bcast_MPI(MpiComm,norm2)
vecDim = vecDim_Hv_sector(jsector)
allocate(vvloc(vecDim))
if(MpiComm /= MPI_COMM_NULL) call scatter_vector_MPI(MpiComm,cvinit,vvloc)
call sp_lanc_tridiag(MpiComm,spHtimesV_p,vvloc,alfa_,beta_)
else
call sp_lanc_tridiag(spHtimesV_p,cvinit,alfa_,beta_)
endif
#else
call sp_lanc_tridiag(spHtimesV_p,cvinit,alfa_,beta_)
#endif
call delete_Hv_sector()
call add_to_lanczos_gf_normal(-xi*norm2,state_e,alfa_,beta_,-1,isite,jsite,iorb,jorb,ispin,4,istate)
deallocate(alfa_,beta_)
if(allocated(cvinit))deallocate(cvinit)
if(allocated(vvloc))deallocate(vvloc)
else
call GFmatrix_allocate(impGmatrix(isite,jsite,ispin,ispin,iorb,jorb),istate=istate,ichan=4,Nexc=0)
endif
#ifdef _MPI
if(MpiStatus)then
if(associated(state_cvec))deallocate(state_cvec)
else
if(associated(state_cvec))nullify(state_cvec)
endif
#else
if(associated(state_cvec))nullify(state_cvec)
#endif
call delete_sector(isector,HI)
!
enddo
return
end subroutine lanc_build_gf_normal_mix_chan4
!################################################################
!################################################################
!################################################################
!################################################################
subroutine add_to_lanczos_gf_normal(vnorm2,Ei,alanc,blanc,isign,ilat,jlat,iorb,jorb,ispin,ichan,istate)
integer :: ilat,jlat
complex(8) :: vnorm2,pesoBZ,peso
real(8) :: Ei,Egs,de
integer :: nlanc,itype
real(8),dimension(:) :: alanc
real(8),dimension(size(alanc)) :: blanc
integer :: isign,iorb,jorb,ispin,ichan,istate
real(8),dimension(size(alanc),size(alanc)) :: Z
real(8),dimension(size(alanc)) :: diag,subdiag
integer :: i,j,ierr
complex(8) :: iw
!
Egs = state_list%emin !get the gs energy
!
Nlanc = size(alanc)
!
if((finiteT).and.(beta*(Ei-Egs).lt.200))then
pesoBZ = vnorm2*exp(-beta*(Ei-Egs))/zeta_function
elseif(.not.finiteT)then
pesoBZ = vnorm2/zeta_function
else
pesoBZ=0.d0
endif
!
!pesoBZ = vnorm2/zeta_function
!if(finiteT)pesoBZ = vnorm2*exp(-beta*(Ei-Egs))/zeta_function
!
!
#ifdef _MPI
if(MpiStatus)then
if(MpiComm /= MPI_COMM_NULL)call Bcast_MPI(MpiComm,alanc)
if(MpiComm /= MPI_COMM_NULL)call Bcast_MPI(MpiComm,blanc)
endif
#endif
diag = 0.d0
subdiag = 0.d0
Z = eye(Nlanc)
diag(1:Nlanc) = alanc(1:Nlanc)
subdiag(2:Nlanc) = blanc(2:Nlanc)
!
call eigh(diag(1:Nlanc),subdiag(2:Nlanc),Ev=Z(:Nlanc,:Nlanc))
!
call GFmatrix_allocate(impGmatrix(ilat,jlat,ispin,ispin,iorb,jorb),istate=istate,ichan=ichan,Nexc=Nlanc)
!
do j=1,nlanc
de = diag(j)-Ei
if (de>max_exc)max_exc=de
peso = pesoBZ*Z(1,j)*Z(1,j)
!
impGmatrix(ilat,jlat,ispin,ispin,iorb,jorb)%state(istate)%channel(ichan)%weight(j) = peso
impGmatrix(ilat,jlat,ispin,ispin,iorb,jorb)%state(istate)%channel(ichan)%poles(j) = isign*de
!