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ED_VARS_GLOBAL.f90
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ED_VARS_GLOBAL.f90
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MODULE ED_VARS_GLOBAL
USE SF_CONSTANTS
USE ED_SPARSE_MATRIX
USE ED_SPARSE_MAP
USE ED_INPUT_VARS
#ifdef _MPI
USE MPI
USE SF_MPI
#endif
implicit none
!-------------------- H EXPANSION STRUCTURE ----------------------!
type H_operator
complex(8),dimension(:,:,:,:,:,:),allocatable :: O !Bath hamiltonian (replica/general)
end type H_operator
type(H_operator),dimension(:),allocatable :: Hbath_basis ![Nsym]
real(8),dimension(:,:),allocatable :: Hbath_lambda ![Nbath,Nsym]
logical :: Hbath_status=.false.
!-------------------- EFFECTIVE BATH STRUCTURE ----------------------!
type effective_bath_component
integer :: N_dec
real(8),dimension(:),allocatable :: v ![1] for "replica" bath; [Nbath] for "general" bath
real(8),dimension(:),allocatable :: lambda
end type effective_bath_component
type effective_bath
type(effective_bath_component),dimension(:),allocatable :: item ![Nbath]
logical :: status=.false.
end type effective_bath
!-------------------- CUSTOM OBSERVABLE STRUCTURE ----------------------!
type observable
complex(8),dimension(:,:,:),allocatable :: sij
character(len=32) :: o_name
real(8) :: o_value
end type observable
type custom_observables
type(observable),dimension(:),allocatable :: item
complex(8),dimension(:,:,:),allocatable :: Hk
integer :: N_asked
integer :: N_filled
logical :: init=.false.
end type custom_observables
!---------------- SECTOR-TO-FOCK SPACE STRUCTURE -------------------!
type sector_map
integer,dimension(:),allocatable :: map
type(sparse_map) :: sp
logical :: status=.false.
end type sector_map
interface map_allocate
module procedure :: map_allocate_scalar
module procedure :: map_allocate_vector
end interface map_allocate
interface map_deallocate
module procedure :: map_deallocate_scalar
module procedure :: map_deallocate_vector
end interface map_deallocate
!------------------ ABTRACT INTERFACES PROCEDURES ------------------!
!SPARSE MATRIX-VECTOR PRODUCTS USED IN ED_MATVEC
!dbleMat*dbleVec
abstract interface
subroutine cc_sparse_HxV(Nloc,v,Hv)
integer :: Nloc
complex(8),dimension(Nloc) :: v
complex(8),dimension(Nloc) :: Hv
end subroutine cc_sparse_HxV
end interface
!-------------- GMATRIX FOR FAST EVALUATION OF GF ------------------!
!note that we use a single Qmatrix here which must be intended as
!component corresponding to the poles.
type GFspectrum
complex(8),dimension(:),allocatable :: weight
complex(8),dimension(:),allocatable :: poles
end type GFspectrum
type GFchannel
type(GFspectrum),dimension(:),allocatable :: channel !N_channel = 2 (c,cdag), 4 (c,cdag,c pm cdag)
end type GFchannel
type GFmatrix
type(GFchannel),dimension(:),allocatable :: state !state_list%size = # of state in the spectrum
end type GFmatrix
interface GFmatrix_allocate
module procedure :: allocate_GFmatrix_Nstate
module procedure :: allocate_GFmatrix_Nchan
module procedure :: allocate_GFmatrix_Nexc
end interface GFmatrix_allocate
!-------------------------- ED VARIABLES --------------------------!
!SIZE OF THE PROBLEM
!=========================================================
integer,save :: Ns !Number of levels per spin
integer,save :: Nsectors !Number of sectors
integer,save :: Ns_orb
integer,save :: Ns_ud
!
integer :: Nimp !Total number of levels in the impurity cluster: Nlat*Norb
integer :: Nlso !Nlat*Nspin*Norb
!local part of the Hamiltonian
!INTERNAL USE (accessed thru functions)
!=========================================================
complex(8),dimension(:,:,:,:,:,:),allocatable :: impHloc !local hamiltonian [Nlat][Nlat][Nspin][Nspin][Norb][Norb]
!Some maps between sectors and full Hilbert space (pointers)
!PRIVATE:
!=========================================================
integer,allocatable,dimension(:) :: getDim ! [Nsectors]
integer,allocatable,dimension(:,:,:) :: getCsector ! [1/Norb,2,NSectors]
integer,allocatable,dimension(:,:,:) :: getCDGsector ! [1/Norb,2,NSectors]
integer,allocatable,dimension(:,:,:) :: getBathStride
! integer,allocatable,dimension(:,:) :: impIndex
logical,allocatable,dimension(:) :: twin_mask
logical,allocatable,dimension(:) :: sectors_mask
!Effective Bath used in the ED code (this is opaque to user)
!PRIVATE
!=========================================================
type(effective_bath) :: dmft_bath
!Variables for DIAGONALIZATION
!PRIVATE
!=========================================================
type(sparse_matrix_csr) :: spH0d !diagonal part
type(sparse_matrix_csr) :: spH0nd !non-diagonal part
type(sparse_matrix_csr),dimension(:),allocatable :: spH0ups,spH0dws !reduced UP and DW parts
!
procedure(cc_sparse_HxV),pointer :: spHtimesV_p=>null()
!Variables for DIAGONALIZATION
!PRIVATE
!=========================================================
integer,allocatable,dimension(:) :: neigen_sector
!--------------- LATTICE WRAP VARIABLES -----------------!
#if __GFORTRAN__ && __GNUC__ > 8
integer,allocatable,dimension(:,:) :: neigen_sector_ineq
integer,allocatable,dimension(:) :: neigen_total_ineq
#endif
logical :: trim_state_list=.false.
!Partition function
!PRIVATE
!=========================================================
real(8) :: zeta_function
real(8) :: gs_energy
real(8) :: max_exc
!Impurity Green's function and Self-Energies: (Nlat,Nlat,Nspin,Nspin,Norb,Norb,:)
!PRIVATE (now public but accessible thru routine)
!=========================================================
complex(8),allocatable,dimension(:,:,:,:,:,:,:) :: impGmats ![Nlat][Nlat][Nspin][Nspin][Norb][Norb][L]
complex(8),allocatable,dimension(:,:,:,:,:,:,:) :: impGreal ![Nlat][Nlat][Nspin][Nspin][Norb][Norb][L]
!
complex(8),allocatable,dimension(:,:,:,:,:,:,:) :: impG0mats ![Nlat][Nlat][Nspin][Nspin][Norb][Norb][L]
complex(8),allocatable,dimension(:,:,:,:,:,:,:) :: impG0real ![Nlat][Nlat][Nspin][Nspin][Norb][Norb][L]
!
complex(8),allocatable,dimension(:,:,:,:,:,:,:) :: impSmats ![Nlat][Nlat][Nspin][Nspin][Norb][Norb][L]
complex(8),allocatable,dimension(:,:,:,:,:,:,:) :: impSreal ![Nlat][Nlat][Nspin][Nspin][Norb][Norb][L]
!
type(GFmatrix),allocatable,dimension(:,:,:,:,:,:) :: impGmatrix
! !--------------- LATTICE WRAP VARIABLES -----------------!
#if __GFORTRAN__ && __GNUC__ > 8
complex(8),dimension(:,:,:,:,:,:,:,:),allocatable,save :: Smatsii,Srealii ![Nineq][Nlat][Nlat][Nspin][Nspin][Norb][Norb][L]
complex(8),dimension(:,:,:,:,:,:,:,:),allocatable,save :: Gmatsii,Grealii ![Nineq][Nlat][Nlat][Nspin][Nspin][Norb][Norb][L]
complex(8),dimension(:,:,:,:,:,:,:,:),allocatable,save :: G0matsii,G0realii ![Nineq][Nlat][Nlat][Nspin][Nspin][Norb][Norb][L]
complex(8),dimension(:,:,:,:,:,:,:) ,allocatable,save :: single_particle_density_matrix_ii ![Nineq][Nlat][Nlat][Nspin][Nspin][Norb][Norb]
complex(8),dimension(:,:,:) ,allocatable,save :: cluster_density_matrix_ii ![Nineq][4**(Nlat*Norb)][4**(Nlat*Norb)]
#endif
! !Spin Susceptibilities
! !=========================================================
! real(8),allocatable,dimension(:,:) :: spinChi_tau
! complex(8),allocatable,dimension(:,:) :: spinChi_w
! complex(8),allocatable,dimension(:,:) :: spinChi_iv
! !Diagonal/Off-diagonal charge-charge Susceptibilities
! !=========================================================
! real(8),allocatable,dimension(:,:,:) :: densChi_tau
! complex(8),allocatable,dimension(:,:,:) :: densChi_w
! complex(8),allocatable,dimension(:,:,:) :: densChi_iv
! !Mixed inter-orbital charge-charge Susceptibilities
! !=========================================================
! real(8),allocatable,dimension(:,:,:) :: densChi_mix_tau
! complex(8),allocatable,dimension(:,:,:) :: densChi_mix_w
! complex(8),allocatable,dimension(:,:,:) :: densChi_mix_iv
! !Total (orbital-sum) Density-density Susceptibilities
! !=========================================================
! real(8),allocatable,dimension(:) :: densChi_tot_tau
! complex(8),allocatable,dimension(:) :: densChi_tot_w
! complex(8),allocatable,dimension(:) :: densChi_tot_iv
! !Pair-Pair Susceptibilities
! !=========================================================
! real(8),allocatable,dimension(:,:) :: pairChi_tau
! complex(8),allocatable,dimension(:,:) :: pairChi_w
! complex(8),allocatable,dimension(:,:) :: pairChi_iv
!Density and double occupancy
!PRIVATE (now public but accessible thru routines)
!=========================================================
real(8),dimension(:,:),allocatable :: ed_dens
real(8),dimension(:,:),allocatable :: ed_dens_up,ed_dens_dw
real(8),dimension(:,:),allocatable :: ed_docc,ed_mag
!--------------- LATTICE WRAP VARIABLES -----------------!
type(custom_observables) :: custom_o
!Local energies and generalized double occupancies
!PRIVATE (now public but accessible thru routine)
!=========================================================
!real(8),dimension(:),allocatable :: ed_Epot,ed_Eint,ed_Ehartree,ed_Eknot
real(8) :: ed_Epot,ed_Eint,ed_Ehartree,ed_Eknot
!real(8),dimension(:),allocatable :: ed_Dust,ed_Dund,ed_Dse,ed_Dph
real(8) :: ed_Dust,ed_Dund,ed_Dse,ed_Dph
! !--------------- LATTICE WRAP VARIABLES -----------------!
real(8),dimension(:,:),allocatable,save :: ddii,eii
! !Impurity operators
! !PRIVATE (now public but accessible thru routine)
! !=========================================================
complex(8),allocatable,dimension(:,:,:,:,:,:) :: single_particle_density_matrix ![Nlat,Nlat,Nspin,Nspin,Norb,Norb]
complex(8),allocatable,dimension(:,:) :: cluster_density_matrix ![4**(Nlat*Norb),4**(Nlat*Norb)]
#if __GFORTRAN__ && __GNUC__ > 8
!--------------- LATTICE WRAP VARIABLES -----------------!
complex(8),dimension(:,:,:,:,:,:,:,:),allocatable,save :: Smats_ineq,Sreal_ineq ![Nineq,Nlat,Nlat,Nspin,Nspin,Norb,Norb,L]
!complex(8),dimension(:,:,:,:,:,:,:,:),allocatable,save :: SAmats_ineq,SAreal_ineq
complex(8),dimension(:,:,:,:,:,:,:,:),allocatable,save :: Gmats_ineq,Greal_ineq
!complex(8),dimension(:,:,:,:,:,:,:,:),allocatable,save :: Fmats_ineq,Freal_ineq
complex(8),dimension(:,:,:,:,:,:,:,:),allocatable,save :: G0mats_ineq,G0real_ineq
!complex(8),dimension(:,:,:,:,:,:,:,:),allocatable,save :: F0mats_ineq,F0real_ineq
!complex(8),dimension(:,:),allocatable,save :: Dmats_ph_ineq,Dreal_ph_ineq
complex(8),dimension(:,:,:,:,:,:,:),allocatable,save :: single_particle_density_matrix_ineq ![Nineq,Nlat,Nlat,Nspin,Nspin,Norb,Norb]
complex(8),dimension(:,:,:),allocatable,save :: cluster_density_matrix_ineq ![Nineq,4**(Nlat*Norb),4**(Nlat*Norb)]
real(8),dimension(:,:,:),allocatable,save :: dens_ineq
real(8),dimension(:,:,:),allocatable,save :: docc_ineq
real(8),dimension(:,:,:),allocatable,save :: mag_ineq
!real(8),dimension(:,:,:,:),allocatable,save :: phisc_ineq
real(8),dimension(:,:),allocatable,save :: dd_ineq,e_ineq
real(8),dimension(:,:,:),allocatable :: Hbath_lambda_ineq ![Nineq,Nbath,Nsym]
#endif
!File suffixes for printing fine tuning.
!=========================================================
character(len=32) :: ed_file_suffix="" !suffix string attached to the output files.
character(len=10) :: ineq_site_suffix="_ineq"
integer :: site_indx_padding=4
logical :: Jhflag !spin-exchange and pair-hopping flag.
logical :: offdiag_gf_flag=.false.
!This is the internal Mpi Communicator and variables.
!=========================================================
#ifdef _MPI
integer :: MpiComm_Global=MPI_COMM_NULL
integer :: MpiComm=MPI_COMM_NULL
#endif
integer :: MpiGroup_Global=MPI_GROUP_NULL
integer :: MpiGroup=MPI_GROUP_NULL
logical :: MpiStatus=.false.
logical :: MpiMaster=.true.
integer :: MpiRank=0
integer :: MpiSize=1
integer,allocatable,dimension(:) :: MpiMembers
integer :: mpiQup=0
integer :: mpiRup=0
integer :: mpiQdw=0
integer :: mpiRdw=0
integer :: mpiQ=0
integer :: mpiR=0
integer :: mpiIstart
integer :: mpiIend
integer :: mpiIshift
logical :: mpiAllThreads=.true.
contains
!=========================================================
subroutine map_allocate_scalar(H,N,Nsp)
type(sector_map) :: H
integer :: N
integer,optional :: Nsp
if(H%status) call map_deallocate_scalar(H)
allocate(H%map(N))
if(present(Nsp))call sp_init_map(H%sp,Nsp)
H%status=.true.
end subroutine map_allocate_scalar
!
subroutine map_allocate_vector(H,N,Nsp)
type(sector_map),dimension(:) :: H
integer,dimension(size(H)) :: N
integer,optional :: Nsp
integer :: i
do i=1,size(H)
if(present(Nsp))then
call map_allocate_scalar(H(i),N(i),Nsp)
else
call map_allocate_scalar(H(i),N(i))
endif
enddo
end subroutine map_allocate_vector
!=========================================================
subroutine map_deallocate_scalar(H)
type(sector_map) :: H
if(.not.H%status)then
write(*,*) "WARNING map_deallocate_scalar: H is not allocated"
return
endif
if(allocated(H%map))deallocate(H%map)
call sp_delete_map(H%sp)
H%status=.false.
end subroutine map_deallocate_scalar
!
subroutine map_deallocate_vector(H)
type(sector_map),dimension(:) :: H
integer :: i
do i=1,size(H)
call map_deallocate_scalar(H(i))
enddo
end subroutine map_deallocate_vector
!=========================================================
subroutine ed_set_MpiComm(comm)
#ifdef _MPI
integer :: comm,ierr
! call MPI_Comm_dup(Comm,MpiComm_Global,ierr)
! call MPI_Comm_dup(Comm,MpiComm,ierr)
MpiComm_Global = comm
MpiComm = comm
call Mpi_Comm_group(MpiComm_Global,MpiGroup_Global,ierr)
MpiStatus = .true.
MpiSize = get_Size_MPI(MpiComm_Global)
MpiRank = get_Rank_MPI(MpiComm_Global)
MpiMaster = get_Master_MPI(MpiComm_Global)
#else
integer,optional :: comm
#endif
end subroutine ed_set_MpiComm
subroutine ed_del_MpiComm()
#ifdef _MPI
MpiComm_Global = MPI_UNDEFINED
MpiComm = MPI_UNDEFINED
MpiGroup_Global= MPI_GROUP_NULL
MpiStatus = .false.
MpiSize = 1
MpiRank = 0
MpiMaster = .true.
#endif
end subroutine ed_del_MpiComm
!Allocate the channels in GFmatrix structure
subroutine allocate_gfmatrix_Nstate(self,Nstate)
type(GFmatrix) :: self
integer :: Nstate
if(allocated(self%state))deallocate(self%state)
allocate(self%state(Nstate))
end subroutine allocate_gfmatrix_Nstate
subroutine allocate_gfmatrix_Nchan(self,istate,Nchan)
type(GFmatrix) :: self
integer :: istate,Nchan
if(allocated(self%state(istate)%channel))deallocate(self%state(istate)%channel)
allocate(self%state(istate)%channel(Nchan))
end subroutine allocate_gfmatrix_Nchan
!Allocate the Excitations spectrum at a given channel
subroutine allocate_gfmatrix_Nexc(self,istate,ichan,Nexc)
type(GFmatrix) :: self
integer :: istate,ichan
integer :: Nexc
if(allocated(self%state(istate)%channel(ichan)%weight))deallocate(self%state(istate)%channel(ichan)%weight)
if(allocated(self%state(istate)%channel(ichan)%poles))deallocate(self%state(istate)%channel(ichan)%poles)
allocate(self%state(istate)%channel(ichan)%weight(Nexc))
allocate(self%state(istate)%channel(ichan)%poles(Nexc))
end subroutine allocate_gfmatrix_Nexc
END MODULE ED_VARS_GLOBAL