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ED_SETUP.f90
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!|imp_up>|bath_up> * |imp_dw>|bath_dw>
!
!|imp_sigma>=
!| (1..Norb)_1 ... (1..Norb)_Nlat; <-- Nlat*Norb == stride, indices here: imp_state_index
! [(1..Norb)_1 ... (1..Norb)_Nlat]_1 <-- Nlat*Norb + Nlat*Norb, " " : imp_state_index
! ...
! [(1..Norb)_1 ... (1..Norb)_Nlat]_Nbath>; <-- Nbath*Norb*Nlat
!
!
MODULE ED_SETUP
USE ED_INPUT_VARS
USE ED_VARS_GLOBAL
USE ED_AUX_FUNX
USE SF_TIMER
USE SF_IOTOOLS, only: free_unit,reg,file_length
USE SF_MISC, only: assert_shape
#ifdef _MPI
USE MPI
USE SF_MPI
#endif
implicit none
private
interface set_Himpurity
module procedure :: set_Himpurity_lso_c
module procedure :: set_Himpurity_nnn_c
end interface set_Himpurity
! interface build_sector
! module procedure :: build_sector_full !A unique map for the full sector, separating spins
! module procedure :: build_sector_spin !Two spin-resolved maps, separating imp and bath states
! end interface build_sector
! interface delete_sector
! module procedure :: delete_sector_full
! module procedure :: delete_sector_spin
! end interface delete_sector
public :: init_ed_structure
public :: setup_global
!
public :: set_Himpurity
!
public :: build_sector
public :: delete_sector
!
public :: get_Sector
public :: get_Indices
public :: get_Nup
public :: get_Ndw
public :: get_DimUp
public :: get_DimDw
!
public :: indices2state
public :: state2indices
public :: iup_index
public :: idw_index
!
public :: bdecomp
public :: breorder
public :: bjoin
!
public :: c,cdg
!
public :: twin_sector_order
public :: get_twin_sector
public :: flip_state
!
public :: imp_state_index
!
public :: binary_search
public :: sequential_search
#ifdef _MPI
public :: scatter_vector_MPI
public :: scatter_basis_MPI
public :: gather_vector_MPI
public :: allgather_vector_MPI
#endif
contains
subroutine ed_checks_global
!
if(Lfit>Lmats)Lfit=Lmats
if(Nspin>2)stop "ED ERROR: Nspin > 2 is currently not supported"
if(Norb>5)stop "ED ERROR: Norb > 5 is currently not supported"
!
if(Nspin>1.AND.ed_twin.eqv..true.)then
write(LOGfile,"(A)")"WARNING: using twin_sector with Nspin>1"
call sleep(1)
end if
!
if(lanc_method=="lanczos")then
if(lanc_nstates_total>1)stop "ED ERROR: lanc_method==lanczos available only for lanc_nstates_total==1, T=0"
if(lanc_nstates_sector>1)stop "ED ERROR: lanc_method==lanczos available only for lanc_nstates_sector==1, T=0"
endif
!
end subroutine ed_checks_global
!+------------------------------------------------------------------+
!PURPOSE : Setup Dimensions of the problem
! Norb = # of impurity orbitals
! Nbath = # of bath levels (depending on bath_type)
! Ns = # of levels (per spin)
! Nlevels = 2*Ns = Total # of levels (counting spin degeneracy 2)
!+------------------------------------------------------------------+
subroutine ed_setup_dimensions()
!
Nimp = Nlat*Norb !Total number of levels in the impurity cluster
Ns = Nimp*(Nbath+1) !Total number of levels per spin
!
Ns_Orb = Ns
Ns_Ud = 1
!
Nsectors = ((Ns_Orb+1)*(Ns_Orb+1))**Ns_Ud
end subroutine ed_setup_dimensions
!+------------------------------------------------------------------+
!PURPOSE : Init ED structure and calculation
!+------------------------------------------------------------------+
subroutine init_ed_structure()
logical :: control
integer :: i,iud,iorb,jorb,ispin,jspin
integer,dimension(:),allocatable :: DimUps,DimDws
!
call ed_checks_global
!
call ed_setup_dimensions
!
!
allocate(DimUps(Ns_Ud))
allocate(DimDws(Ns_Ud))
do iud=1,Ns_Ud
DimUps(iud) = get_sector_dimension(Ns_Orb,Ns_Orb/2)
DimDws(iud) = get_sector_dimension(Ns_Orb,Ns_Orb-Ns_Orb/2)
enddo
if(MpiMaster)then
write(LOGfile,"(A)")"Summary:"
write(LOGfile,"(A)")"--------------------------------------------"
write(LOGfile,"(A,I15)")'# of levels/spin = ',Ns
write(LOGfile,"(A,I15)")'Total size = ',2*Ns
write(LOGfile,"(A,I15)")'# of sites = ',Nlat
write(LOGfile,"(A,I15)")'# of impurities = ',Norb
write(LOGfile,"(A,I15)")'# of bath/impurity = ',Nbath
write(LOGfile,"(A,I15)")'Number of sectors = ',Nsectors
write(LOGfile,"(A,"//str(Ns_Ud)//"I8,2X,"//str(Ns_Ud)//"I8,I20)")&
'Largest Sector(s) = ',DimUps,DimDws,product(DimUps)*product(DimDws)
write(LOGfile,"(A)")"--------------------------------------------"
endif
call sleep(1)
!
!
allocate(spH0ups(Ns_Ud))
allocate(spH0dws(Ns_Ud))
!
!Allocate indexing arrays
allocate(getCsector(Ns_Ud,2,Nsectors)) ;getCsector =0
allocate(getCDGsector(Ns_Ud,2,Nsectors));getCDGsector=0
!
allocate(getDim(Nsectors));getDim=0
!
allocate(getBathStride(Nlat,Norb,Nbath));getBathStride=0
allocate(twin_mask(Nsectors))
allocate(sectors_mask(Nsectors))
allocate(neigen_sector(Nsectors))
!
!check finiteT
finiteT=.true. !assume doing finite T per default
if(lanc_nstates_total==1)then !is you only want to keep 1 state
finiteT=.false. !set to do zero temperature calculations
write(LOGfile,"(A)")"Required Lanc_nstates_total=1 => set T=0 calculation"
endif
!
!check whether lanc_nstates_sector and lanc_states are even (we do want to keep doublet among states)
if(finiteT)then
if(mod(lanc_nstates_sector,2)/=0)then
lanc_nstates_sector=lanc_nstates_sector+1
write(LOGfile,"(A,I10)")"Increased Lanc_nstates_sector:",lanc_nstates_sector
endif
if(mod(lanc_nstates_total,2)/=0)then
lanc_nstates_total=lanc_nstates_total+1
write(LOGfile,"(A,I10)")"Increased Lanc_nstates_total:",lanc_nstates_total
endif
write(LOGfile,"(A)")"Lanczos FINITE temperature calculation:"
!
write(LOGfile,"(A,I3)")"Nstates x Sector = ", lanc_nstates_sector
write(LOGfile,"(A,I3)")"Nstates Total = ", lanc_nstates_total
call sleep(1)
else
write(LOGfile,"(A)")"Lanczos ZERO temperature calculation:"
call sleep(1)
endif
!
Jhflag=.FALSE.
if(Norb>1.AND.(Jx/=0d0.OR.Jp/=0d0))Jhflag=.TRUE.
!
!
offdiag_gf_flag=.true.
!
if(nread/=0.d0)then
i=abs(floor(log10(abs(nerr)))) !modulus of the order of magnitude of nerror
niter=nloop/3
endif
!ALLOCATE impHloc
if(.not.allocated(impHloc))then
allocate(impHloc(Nlat,Nlat,Nspin,Nspin,Norb,Norb))
impHloc=zero
else
call assert_shape(impHloc,[Nlat,Nlat,Nspin,Nspin,Norb,Norb],"init_ed_structure","impHloc")
endif
!
!
!allocate functions
!allocate functions
allocate(impSmats(Nlat,Nlat,Nspin,Nspin,Norb,Norb,Lmats))
allocate(impSreal(Nlat,Nlat,Nspin,Nspin,Norb,Norb,Lreal))
impSmats=zero
impSreal=zero
!
allocate(impGmats(Nlat,Nlat,Nspin,Nspin,Norb,Norb,Lmats))
allocate(impGreal(Nlat,Nlat,Nspin,Nspin,Norb,Norb,Lreal))
impGmats=zero
impGreal=zero
!
!allocate functions
allocate(impG0mats(Nlat,Nlat,Nspin,Nspin,Norb,Norb,Lmats))
allocate(impG0real(Nlat,Nlat,Nspin,Nspin,Norb,Norb,Lreal))
impG0mats=zero
impG0real=zero
!
!allocate observables
allocate(ed_dens(Nlat,Norb),ed_docc(Nlat,Norb),ed_mag(Nlat,Norb),ed_dens_up(Nlat,Norb),ed_dens_dw(Nlat,Norb))
ed_dens=0d0
ed_docc=0d0
ed_mag=0d0
ed_dens_up=0d0
ed_dens_dw=0d0
!
! if(chiflag)then
! allocate(spinChi_tau(Norb+1,0:Ltau))
! allocate(spinChi_w(Norb+1,Lreal))
! allocate(spinChi_iv(Norb+1,0:Lmats))
! !
! ! allocate(densChi_tau(Norb,Norb,0:Ltau))
! ! allocate(densChi_w(Norb,Norb,Lreal))
! ! allocate(densChi_iv(Norb,Norb,0:Lmats))
! ! allocate(densChi_mix_tau(Norb,Norb,0:Ltau))
! ! allocate(densChi_mix_w(Norb,Norb,Lreal))
! ! allocate(densChi_mix_iv(Norb,Norb,0:Lmats))
! ! allocate(densChi_tot_tau(0:Ltau))
! ! allocate(densChi_tot_w(Lreal))
! ! allocate(densChi_tot_iv(0:Lmats))
! ! !
! ! allocate(pairChi_tau(Norb,0:Ltau))
! ! allocate(pairChi_w(Norb,Lreal))
! ! allocate(pairChi_iv(Norb,0:Lmats))
! endif
!
!allocate density matrices
!
allocate(single_particle_density_matrix(Nlat,Nlat,Nspin,Nspin,Norb,Norb))
single_particle_density_matrix=zero
!
allocate(cluster_density_matrix(4**Nimp,4**Nimp))
cluster_density_matrix=zero
!
end subroutine init_ed_structure
!+------------------------------------------------------------------+
!PURPOSE : Setup Himpurity, the local part of the non-interacting Hamiltonian
!+------------------------------------------------------------------+
subroutine set_Himpurity_nnn_c(hloc)
complex(8),dimension(Nlat,Nlat,Nspin,Nspin,Norb,Norb) :: hloc
if(allocated(impHloc))deallocate(impHloc)
allocate(impHloc(Nlat,Nlat,Nspin,Nspin,Norb,Norb));impHloc=zero
impHloc = Hloc
if(ed_verbose>2)call print_hloc(impHloc)
end subroutine set_Himpurity_nnn_c
subroutine set_Himpurity_lso_c(hloc)
complex(8),dimension(Nlat*Nspin*Norb,Nlat*Nspin*Norb) :: hloc
if(allocated(impHloc))deallocate(impHloc)
allocate(impHloc(Nlat,Nlat,Nspin,Nspin,Norb,Norb));impHloc=zero
impHloc = lso2nnn_reshape(Hloc,Nlat,Nspin,Norb)
if(ed_verbose>2)call print_hloc(impHloc)
end subroutine set_Himpurity_lso_c
!+------------------------------------------------------------------+
!PURPOSE: SETUP THE GLOBAL POINTERS FOR THE ED CALCULAIONS.
!+------------------------------------------------------------------+
subroutine setup_global
integer :: DimUp,DimDw
integer :: DimUps(Ns_Ud),DimDws(Ns_Ud)
integer :: Indices(2*Ns_Ud),Jndices(2*Ns_Ud)
integer :: Nups(Ns_ud),Ndws(Ns_ud)
integer :: Jups(Ns_ud),Jdws(Ns_ud)
integer :: i,iud,iorb,ilat,stride,ibath
integer :: isector,jsector
integer :: unit,status,istate,ishift,isign
logical :: IOfile
integer :: list_len
integer,dimension(:),allocatable :: list_sector
!
!Store full dimension of the sectors:
do isector=1,Nsectors
call get_DimUp(isector,DimUps)
call get_DimDw(isector,DimDws)
DimUp = product(DimUps)
DimDw = product(DimDws)
getDim(isector) = DimUp*DimDw
enddo
!
!
inquire(file="state_list"//reg(ed_file_suffix)//".restart",exist=IOfile)
if(IOfile)then
write(LOGfile,"(A)")"Restarting from a state_list file:"
list_len=file_length("state_list"//reg(ed_file_suffix)//".restart")
allocate(list_sector(list_len))
!
open(free_unit(unit),file="state_list"//reg(ed_file_suffix)//".restart",status="old")
status=0
do while(status>=0)
read(unit,*,iostat=status)istate,isector,indices
list_sector(istate)=isector
call get_Nup(isector,Nups)
call get_Ndw(isector,Ndws)
if(any(Indices /= [Nups,Ndws]))&
stop "setup_global error: nups!=nups(isector).OR.ndws!=ndws(isector)"
enddo
close(unit)
!
lanc_nstates_total = list_len
do isector=1,Nsectors
neigen_sector(isector) = max(1,count(list_sector==isector))
enddo
else
do isector=1,Nsectors
neigen_sector(isector) = min(getDim(isector),lanc_nstates_sector) !init every sector to required eigenstates
enddo
endif
!
twin_mask=.true.
if(ed_twin)then
do isector=1,Nsectors
call get_Nup(isector,Nups)
call get_Ndw(isector,Ndws)
if(any(Nups .ne. Ndws))then
call get_Sector([Ndws,Nups],Ns_Orb,jsector)
if (twin_mask(jsector))twin_mask(isector)=.false.
endif
enddo
write(LOGfile,"(A,I6,A,I9)")"Looking into ",count(twin_mask)," sectors out of ",Nsectors
call sleep(1)
endif
!
stride=Nlat*Norb
do ibath=1,Nbath
do ilat=1,Nlat
do iorb=1,Norb
getBathStride(ilat,iorb,ibath) = stride + imp_state_index(ilat,iorb) + (ibath-1)*Nlat*Norb
! getBathStride(ilat,iorb,ibath) = stride + iorb + (ilat-1)*Norb + (ibath-1)*Nlat*Norb
enddo
enddo
enddo
!
getCsector = 0
getCDGsector= 0
do isector=1,Nsectors
call get_Nup(isector,Nups)
call get_Ndw(isector,Ndws)
!
!UPs:
!DEL:
do iud=1,Ns_Ud
Jups=Nups
Jdws=Ndws
Jups(iud)=Jups(iud)-1; if(Jups(iud) < 0)cycle
call get_Sector([Jups,Jdws],Ns_Orb,jsector)
getCsector(iud,1,isector)=jsector
enddo
!ADD
do iud=1,Ns_Ud
Jups=Nups
Jdws=Ndws
Jups(iud)=Jups(iud)+1; if(Jups(iud) > Ns_Orb)cycle
call get_Sector([Jups,Jdws],Ns_Orb,jsector)
getCDGsector(iud,1,isector)=jsector
enddo
!
!DWs:
!DEL
do iud=1,Ns_Ud
Jups=Nups
Jdws=Ndws
Jdws(iud)=Jdws(iud)-1; if(Jdws(iud) < 0)cycle
call get_Sector([Jups,Jdws],Ns_Orb,jsector)
getCsector(iud,2,isector)=jsector
enddo
!DEL
do iud=1,Ns_Ud
Jups=Nups
Jdws=Ndws
Jdws(iud)=Jdws(iud)+1; if(Jdws(iud) > Ns_Orb)cycle
call get_Sector([Jups,Jdws],Ns_Orb,jsector)
getCDGsector(iud,2,isector)=jsector
enddo
enddo
return
end subroutine setup_global
!##################################################################
!##################################################################
!AUXILIARY PROCEDURES - Sectors,Nup,Ndw,DimUp,DimDw,...
!##################################################################
!##################################################################
elemental function get_sector_dimension(n,np) result(dim)
integer,intent(in) :: n,np
integer :: dim
dim = binomial(n,np)
end function get_sector_dimension
subroutine get_Sector(indices,N,isector)
integer,dimension(:) :: indices
integer :: N
integer :: isector
integer :: i,Nind,factor
Nind = size(indices)
Factor = N+1
isector = 1
do i=Nind,1,-1
isector = isector + indices(i)*(Factor)**(Nind-i)
enddo
end subroutine get_Sector
subroutine get_Indices(isector,N,indices)
integer :: isector,N
integer,dimension(:) :: indices
integer :: i,count,Dim
integer,dimension(size(indices)) :: indices_
!
Dim = size(indices)
if(mod(Dim,2)/=0)stop "get_Indices_main error: Dim%2 != 0"
count=isector-1
do i=1,Dim
indices_(i) = mod(count,N+1)
count = count/(N+1)
enddo
indices = indices_(Dim:1:-1)
end subroutine get_Indices
subroutine get_Nup(isector,Nup)
integer :: isector,Nup(Ns_Ud)
integer :: i,count
integer,dimension(2*Ns_Ud) :: indices_
count=isector-1
do i=1,2*Ns_Ud
indices_(i) = mod(count,Ns_Orb+1)
count = count/(Ns_Orb+1)
enddo
Nup = indices_(2*Ns_Ud:Ns_Ud+1:-1)
end subroutine get_Nup
subroutine get_Ndw(isector,Ndw)
integer :: isector,Ndw(Ns_Ud)
integer :: i,count
integer,dimension(2*Ns_Ud) :: indices_
count=isector-1
do i=1,2*Ns_Ud
indices_(i) = mod(count,Ns_Orb+1)
count = count/(Ns_Orb+1)
enddo
Ndw = indices_(Ns_Ud:1:-1)
end subroutine get_Ndw
subroutine get_DimUp(isector,DimUps)
integer :: isector,DimUps(Ns_Ud)
integer :: Nups(Ns_Ud),iud
call get_Nup(isector,Nups)
do iud=1,Ns_Ud
DimUps(iud) = binomial(Ns_Orb,Nups(iud))
enddo
end subroutine get_DimUp
subroutine get_DimDw(isector,DimDws)
integer :: isector,DimDws(Ns_Ud)
integer :: Ndws(Ns_Ud),iud
call get_Ndw(isector,Ndws)
do iud=1,Ns_Ud
DimDws(iud) = binomial(Ns_Orb,Ndws(iud))
enddo
end subroutine get_DimDw
subroutine indices2state(ivec,Nvec,istate)
integer,dimension(:) :: ivec
integer,dimension(size(ivec)) :: Nvec
integer :: istate,i
istate=ivec(1)
do i=2,size(ivec)
istate = istate + (ivec(i)-1)*product(Nvec(1:i-1))
enddo
end subroutine indices2state
subroutine state2indices(istate,Nvec,ivec)
integer :: istate
integer,dimension(:) :: Nvec
integer,dimension(size(Nvec)) :: Ivec
integer :: i,count,N
count = istate-1
N = size(Nvec)
do i=1,N
Ivec(i) = mod(count,Nvec(i))+1
count = count/Nvec(i)
enddo
end subroutine state2indices
function iup_index(i,DimUp) result(iup)
integer :: i
integer :: DimUp
integer :: iup
iup = mod(i,DimUp);if(iup==0)iup=DimUp
end function iup_index
function idw_index(i,DimUp) result(idw)
integer :: i
integer :: DimUp
integer :: idw
idw = (i-1)/DimUp+1
end function idw_index
!> Find position in the state vector for a given lattice-spin-orbital position for the cluster (no bath considered)
function imp_state_index(ilat,iorb) result(indx)
integer :: ilat
integer :: iorb
integer :: indx
indx = iorb + (ilat-1)*Norb
end function imp_state_index
#ifdef _MPI
!! Scatter V into the arrays Vloc on each thread: sum_threads(size(Vloc)) must be equal to size(v)
subroutine scatter_vector_MPI(MpiComm,v,vloc)
integer :: MpiComm
complex(8),dimension(:) :: v !size[N]
complex(8),dimension(:) :: vloc !size[Nloc]
integer :: i,irank,Nloc,N
integer,dimension(:),allocatable :: Counts,Offset
integer :: MpiSize,MpiIerr
logical :: MpiMaster
!
if( MpiComm == MPI_UNDEFINED .OR. MpiComm == Mpi_Comm_Null )return
! stop "scatter_vector_MPI error: MpiComm == MPI_UNDEFINED"
!
MpiSize = get_size_MPI(MpiComm)
MpiMaster = get_master_MPI(MpiComm)
!
Nloc = size(Vloc)
N = 0
call AllReduce_MPI(MpiComm,Nloc,N)
if(MpiMaster.AND.N /= size(V)) stop "scatter_vector_MPI error: size(V) != Mpi_Allreduce(Nloc)"
!
allocate(Counts(0:MpiSize-1)) ; Counts=0
allocate(Offset(0:MpiSize-1)) ; Offset=0
!
!Get Counts;
call MPI_AllGather(Nloc,1,MPI_INTEGER,Counts,1,MPI_INTEGER,MpiComm,MpiIerr)
!
!Get Offset:
Offset(0)=0
do i=1,MpiSize-1
Offset(i) = Offset(i-1) + Counts(i-1)
enddo
!
Vloc=0
call MPI_Scatterv(V,Counts,Offset,MPI_DOUBLE_COMPLEX,Vloc,Nloc,MPI_DOUBLE_COMPLEX,0,MpiComm,MpiIerr)
!
return
end subroutine scatter_vector_MPI
subroutine scatter_basis_MPI(MpiComm,v,vloc)
integer :: MpiComm
complex(8),dimension(:,:) :: v !size[N,N]
complex(8),dimension(:,:) :: vloc !size[Nloc,Neigen]
integer :: N,Nloc,Neigen,i
N = size(v,1)
Nloc = size(vloc,1)
Neigen = size(vloc,2)
if( size(v,2) < Neigen ) stop "error scatter_basis_MPI: size(v,2) < Neigen"
!
do i=1,Neigen
call scatter_vector_MPI(MpiComm,v(:,i),vloc(:,i))
end do
!
return
end subroutine scatter_basis_MPI
!! AllGather Vloc on each thread into the array V: sum_threads(size(Vloc)) must be equal to size(v)
subroutine gather_vector_MPI(MpiComm,vloc,v)
integer :: MpiComm
complex(8),dimension(:) :: vloc !size[Nloc]
complex(8),dimension(:) :: v !size[N]
integer :: i,irank,Nloc,N
integer,dimension(:),allocatable :: Counts,Offset
integer :: MpiSize,MpiIerr
logical :: MpiMaster
!
if( MpiComm == MPI_UNDEFINED .OR. MpiComm == Mpi_Comm_Null ) return
!stop "gather_vector_MPI error: MpiComm == MPI_UNDEFINED"
!
MpiSize = get_size_MPI(MpiComm)
MpiMaster = get_master_MPI(MpiComm)
!
Nloc = size(Vloc)
N = 0
call AllReduce_MPI(MpiComm,Nloc,N)
if(MpiMaster.AND.N /= size(V)) stop "gather_vector_MPI error: size(V) != Mpi_Allreduce(Nloc)"
!
allocate(Counts(0:MpiSize-1)) ; Counts=0
allocate(Offset(0:MpiSize-1)) ; Offset=0
!
!Get Counts;
call MPI_AllGather(Nloc,1,MPI_INTEGER,Counts,1,MPI_INTEGER,MpiComm,MpiIerr)
!
!Get Offset:
Offset(0)=0
do i=1,MpiSize-1
Offset(i) = Offset(i-1) + Counts(i-1)
enddo
!
call MPI_Gatherv(Vloc,Nloc,MPI_DOUBLE_COMPLEX,V,Counts,Offset,MPI_DOUBLE_COMPLEX,0,MpiComm,MpiIerr)
!
return
end subroutine gather_vector_MPI
!! AllGather Vloc on each thread into the array V: sum_threads(size(Vloc)) must be equal to size(v)
subroutine allgather_vector_MPI(MpiComm,vloc,v)
integer :: MpiComm
complex(8),dimension(:) :: vloc !size[Nloc]
complex(8),dimension(:) :: v !size[N]
integer :: i,irank,Nloc,N
integer,dimension(:),allocatable :: Counts,Offset
integer :: MpiSize,MpiIerr
logical :: MpiMaster
!
if( MpiComm == MPI_UNDEFINED .OR. MpiComm == Mpi_Comm_Null ) return
! stop "gather_vector_MPI error: MpiComm == MPI_UNDEFINED"
!
MpiSize = get_size_MPI(MpiComm)
MpiMaster = get_master_MPI(MpiComm)
!
Nloc = size(Vloc)
N = 0
call AllReduce_MPI(MpiComm,Nloc,N)
if(MpiMaster.AND.N /= size(V)) stop "allgather_vector_MPI error: size(V) != Mpi_Allreduce(Nloc)"
!
allocate(Counts(0:MpiSize-1)) ; Counts=0
allocate(Offset(0:MpiSize-1)) ; Offset=0
!
!Get Counts;
call MPI_AllGather(Nloc,1,MPI_INTEGER,Counts,1,MPI_INTEGER,MpiComm,MpiIerr)
!
!Get Offset:
Offset(0)=0
do i=1,MpiSize-1
Offset(i) = Offset(i-1) + Counts(i-1)
enddo
!
V = 0d0
call MPI_AllGatherv(Vloc,Nloc,MPI_DOUBLE_COMPLEX,V,Counts,Offset,MPI_DOUBLE_COMPLEX,MpiComm,MpiIerr)
!
return
end subroutine Allgather_vector_MPI
#endif
!######################################################################
!######################################################################
!BUILD SECTORS: given isector build / delete the corresponding map(s)
!######################################################################
!######################################################################
!
subroutine build_sector(isector,H,Itrace)
integer :: isector
type(sector_map),dimension(2*Ns_Ud) :: H
logical,optional :: itrace
logical :: itrace_
integer,dimension(Ns_Ud) :: Nups,Ndws
integer,dimension(Ns_Ud) :: DimUps,DimDws
integer :: DimUp,DimDw,impDIM
integer :: iup,idw
integer :: nup_,ndw_
integer :: imap,iud
integer :: iIMP,iBATH
!
itrace_=.false. ; if(present(itrace))itrace_=itrace
!
impDIM = 2**(Nimp/Ns_ud)
!
call get_Nup(isector,Nups)
call get_Ndw(isector,Ndws)
call get_DimUp(isector,DimUps)
call get_DimDw(isector,DimDws)
!
if(itrace_)then
call map_allocate(H,[DimUps,DimDws],impDIM)
else
call map_allocate(H,[DimUps,DimDws])
endif
!
do iud=1,Ns_Ud
!UP
imap=0
do iup=0,2**Ns_Orb-1
nup_ = popcnt(iup)
if(nup_ /= Nups(iud))cycle
imap = imap+1
H(iud)%map(imap) = iup
if(.not.itrace_)cycle
iIMP = ibits(iup,0,Nimp)
iBATH = ibits(iup,Nimp,Nimp*Nbath)
call sp_insert_state(H(iud)%sp,iIMP,iBATH,imap)
enddo
!DW
imap=0
do idw=0,2**Ns_Orb-1
ndw_= popcnt(idw)
if(ndw_ /= Ndws(iud))cycle
imap = imap+1
H(iud+Ns_Ud)%map(imap) = idw
if(.not.itrace_)cycle
iIMP = ibits(idw,0,Nimp)
iBATH = ibits(idw,Nimp,Nimp*Nbath)
call sp_insert_state(H(iud+Ns_Ud)%sp,iIMP,iBATH,imap)
enddo
enddo
!
end subroutine build_sector
subroutine delete_sector(isector,H)
integer :: isector
type(sector_map) :: H(:)
call map_deallocate(H)
end subroutine delete_sector
! subroutine delete_sector_spin(isector,HUP,HDW)
! integer :: isector
! type(sector_map) :: HUP
! type(sector_map) :: HDW
! call map_deallocate(HUP)
! call map_deallocate(HDW)
! end subroutine delete_sector_spin
!##################################################################
!##################################################################
!CREATION / DESTRUCTION OPERATORS
!##################################################################
!##################################################################
!+-------------------------------------------------------------------+
!PURPOSE: input state |in> of the basis and calculates
! |out>=C_pos|in> OR |out>=C^+_pos|in> ;
! the sign of |out> has the phase convention, pos labels the sites
!+-------------------------------------------------------------------+
subroutine c(pos,in,out,fsgn)
integer,intent(in) :: pos
integer,intent(in) :: in
integer,intent(inout) :: out
real(8),intent(inout) :: fsgn
integer :: l
if(.not.btest(in,pos-1))stop "C error: C_i|...0_i...>"
fsgn=1d0
do l=1,pos-1
if(btest(in,l-1))fsgn=-fsgn
enddo
out = ibclr(in,pos-1)
end subroutine c
subroutine cdg(pos,in,out,fsgn)
integer,intent(in) :: pos
integer,intent(in) :: in
integer,intent(inout) :: out
real(8),intent(inout) :: fsgn
integer :: l
if(btest(in,pos-1))stop "C^+ error: C^+_i|...1_i...>"
fsgn=1d0
do l=1,pos-1
if(btest(in,l-1))fsgn=-fsgn
enddo
out = ibset(in,pos-1)
end subroutine cdg
!##################################################################
!##################################################################
!TWIN SECTORS ROUTINES:
!##################################################################
!##################################################################
!+------------------------------------------------------------------+
!PURPOSE : Build the re-ordering map to go from sector A(nup,ndw)
! to its twin sector B(ndw,nup), with nup!=ndw.
!
!- build the map from the A-sector to \HHH
!- get the list of states in \HHH corresponding to sector B twin of A
!- return the ordering of B-states in \HHH with respect to those of A
!+------------------------------------------------------------------+
subroutine twin_sector_order(isector,order)
integer :: isector
integer,dimension(:) :: order
type(sector_map),dimension(2*Ns_Ud) :: H
integer,dimension(2*Ns_Ud) :: Indices,Istates
integer,dimension(Ns_Ud) :: DimUps,DimDws
integer :: Dim
integer :: i,iud
!
Dim = GetDim(isector)
if(size(Order)/=Dim)stop "twin_sector_order error: wrong dimensions of *order* array"
call get_DimUp(isector,DimUps)
call get_DimDw(isector,DimDws)
!
call build_sector(isector,H)
do i=1,Dim
call state2indices(i,[DimUps,DimDws],Indices)
forall(iud=1:2*Ns_Ud)Istates(iud) = H(iud)%map(Indices(iud))
Order(i) = flip_state( Istates )
enddo
call delete_sector(isector,H)
!
call sort_array(Order)
!
end subroutine twin_sector_order
!+------------------------------------------------------------------+
!PURPOSE : Flip an Hilbert space state m=|{up}>|{dw}> into:
!
! normal: j=|{dw}>|{up}> , nup --> ndw
!+------------------------------------------------------------------+
function flip_state(istate) result(j)
integer,dimension(2*Ns_Ud) :: istate
integer :: j
integer,dimension(Ns_Ud) :: jups,jdws
integer,dimension(2*Ns_Ud) :: dims
!
jups = istate(Ns_Ud+1:2*Ns_Ud)
jdws = istate(1:Ns_Ud)
dims = 2**Ns_Orb
call indices2state([jups,jdws],Dims,j)
!
end function flip_state
!+------------------------------------------------------------------+
!PURPOSE : get the twin of a given sector (the one with opposite
! quantum numbers):
! nup,ndw ==> ndw,nup (spin-exchange)
!+------------------------------------------------------------------+
function get_twin_sector(isector) result(jsector)
integer,intent(in) :: isector
integer :: jsector
integer,dimension(Ns_Ud) :: Iups,Idws
call get_Nup(isector,iups)
call get_Ndw(isector,idws)
call get_Sector([idws,iups],Ns_Orb,jsector)
end function get_twin_sector
!##################################################################
!##################################################################
!AUXILIARY COMPUTATIONAL ROUTINES ARE HERE BELOW:
!##################################################################
!##################################################################
!+------------------------------------------------------------------+
!PURPOSE : input a state |i> and output a vector ivec(Nlevels)
!with its binary decomposition
!(corresponds to the decomposition of the number i-1)
!+------------------------------------------------------------------+
function bdecomp(i,Ntot) result(ivec)
integer :: Ntot,ivec(Ntot),l,i
logical :: busy
!this is the configuration vector |1,..,Ns,Ns+1,...,Ntot>
!obtained from binary decomposition of the state/number i\in 2^Ntot
do l=0,Ntot-1
busy=btest(i,l)
ivec(l+1)=0
if(busy)ivec(l+1)=1
enddo
end function bdecomp
!+------------------------------------------------------------------+
! Reorder a binary decomposition so to have a state of the form:
!
! BATH_TYPE: |binary layout of the spin states>_spin
!
! normal: |(1:Norb),([1:Nbath]_1, [1:Nbath]_2, ... ,[1:Nbath]_Norb)>_spin !> NOT IMPLEMENTED HERE <!
! hybrid: |(1:Norb),([1:Nbath])>_spin !> NOT IMPLEMENTED HERE <!
! replica: |(1:Norb),([1:Norb]_1, [1:Norb]_2, ... , [1:Norb]_Nbath)>_spin
! general: |(1:Norb),([1:Norb]_1, [1:Norb]_2, ... , [1:Norb]_Nbath)>_spin
!
!> case (ed_total_ud):
! (T): Ns_Ud=1, Ns_Orb=Ns.
! bdecomp is already of the form above [1:Ns]
! (F): Ns_Ud=Norb, Ns_Orb=Ns/Norb==1+Nbath
! bdecomp is
! |( [1:1+Nbath]_1,...,[1:1+Nbath]_Norb)>_spin
!+------------------------------------------------------------------+
function breorder(Nins) result(Ivec)
integer,intent(in),dimension(Ns_Ud,Ns_Orb) :: Nins ![1,Ns] - [Norb,1+Nbath]
integer,dimension(Ns) :: Ivec ![Ns]
integer :: iud,ibath,indx
! select case (ed_total_ud) !!! this is true by default in the CDMFT code
! case (.true.)
Ivec = Nins(1,:)
! case (.false.)
! do iud=1,Ns_Ud ![1:Norb]
! Ivec(iud) = Nins(iud,1)
! do ibath=1,Nbath
! indx = getBathStride(iud,ibath) !take care of normal/
! Ivec(indx) = Nins(iud,1+ibath)
! enddo
! enddo
! end select
end function breorder
!+------------------------------------------------------------------+
!PURPOSE : input a vector ib(Nlevels) with the binary sequence
! and output the corresponding state |i>
!(corresponds to the recomposition of the number i-1)
!+------------------------------------------------------------------+
function bjoin(ib,Ntot) result(i)
integer :: Ntot
integer,dimension(Ntot) :: ib
integer :: i,j
i=0
do j=0,Ntot-1
i=i+ib(j+1)*2**j
enddo
end function bjoin