deploy: 55bbbe1

.buildinfo

@@ -0,0 +1,4 @@
+# Sphinx build info version 1
+# This file records the configuration used when building these files. When it is not found, a full rebuild will be done.
+config: fb433f8af712df3ecb0d794aebb5e7ed
+tags: 645f666f9bcd5a90fca523b33c5a78b7

_downloads/026dfd6a198e016d3e52ce47f9007d0f/U3.00_hamiltonian.restart

@@ -0,0 +1,7 @@
+            #Ek_l1_s1              Vk_l1_s1
+  -6.480190552585E-01    1.945170994948E-01
+  -2.541161887408E-02    8.294803024290E-05
+  -2.571185948695E-03    1.774585377770E-03
+   2.617545746267E-03    1.778990687474E-03
+   2.535731264219E-02   -4.903727066652E-05
+   6.485905353075E-01    1.945945322989E-01

_downloads/02bd26b8fd01100907c5a41c0bc0b2fa/U1.00_hamiltonian.restart

@@ -0,0 +1,8 @@
+            #Ek_l1_s1              Vk_l1_s1
+  -4.076868353266E-01    2.765046014120E-01
+  -8.289638067108E-02    1.475592529053E-01
+  -1.347666656789E-02    6.655691154192E-02
+   2.726322096903E-06    3.222354973937E-02
+   1.350639542721E-02    6.662898931960E-02
+   8.309985420397E-02    1.477426962404E-01
+   4.083402394518E-01    2.764554661220E-01

_downloads/0c988b2ad15b0db61507fb3b9f1ecb1d/03_excBHZ.f90

@@ -0,0 +1,243 @@
+program ed_bhz
+  USE EDIPACK2
+  USE SCIFOR
+  USE DMFT_TOOLS
+  USE MPI
+  implicit none
+
+  integer                                 :: iloop,Lk,Nso
+  logical                                 :: converged
+  !Bath:
+  integer                                 :: Nb
+  real(8),allocatable                     :: Bath(:)
+  !The local hybridization function:
+  !The local hybridization function:
+  complex(8),dimension(:,:,:),allocatable :: Weiss, Weiss_
+  complex(8),dimension(:,:,:),allocatable :: Smats,Sreal
+  complex(8),dimension(:,:,:),allocatable :: Gmats,Greal
+  !hamiltonian input:
+  complex(8),dimension(:,:,:),allocatable :: Hk
+  complex(8),dimension(:,:),allocatable   :: Hloc
+  complex(8),dimension(:,:),allocatable   :: sigmaBHZ
+  real(8),dimension(:,:),allocatable      :: Zbhz
+  !variables for the model:
+  integer                                 :: Nx,Nkpath
+  real(8)                                 :: mh,lambda,wmixing,z2
+  character(len=16)                       :: finput
+  !>Gamma matrices:
+  complex(8),dimension(4,4)               :: Gamma1,Gamma2,Gamma5,GammaN
+  complex(8),dimension(4,4)               :: GammaE0,GammaEx,GammaEy,GammaEz
+  !>Replica bath
+  real(8),dimension(:,:),allocatable      :: lambdasym_vector
+  complex(8),dimension(:,:,:),allocatable :: Hsym_basis
+  !MPI Vars:
+  integer                                 :: comm,rank
+  logical                                 :: master,fhtop
+
+  call init_MPI()
+  comm = MPI_COMM_WORLD
+  call StartMsg_MPI(comm)
+  rank = get_Rank_MPI(comm)
+  master = get_Master_MPI(comm)
+
+
+  !Parse additional variables && read Input && read H(k)^4x4
+  call parse_cmd_variable(finput,"FINPUT",default='inputED_BHZ.conf')  
+  call parse_input_variable(Nx,"NX",finput,default=100)
+  call parse_input_variable(nkpath,"NKPATH",finput,default=500)
+  call parse_input_variable(mh,"MH",finput,default=0.d0)
+  call parse_input_variable(lambda,"LAMBDA",finput,default=0.d0)
+  call parse_input_variable(wmixing,"WMIXING",finput,default=0.75d0)
+  !
+  call ed_read_input(trim(finput))
+  !
+  !
+  !Add DMFT CTRL Variables used in DMFT_TOOLS:
+  call add_ctrl_var(Norb,"norb")
+  call add_ctrl_var(Nspin,"nspin")
+  call add_ctrl_var(beta,"beta")
+ call add_ctrl_var(xmu,"xmu")
+  call add_ctrl_var(wini,'wini')
+  call add_ctrl_var(wfin,'wfin')
+  call add_ctrl_var(eps,"eps")
+
+  if(Nspin/=2.OR.Norb/=2)stop "Wrong setup from input file: Nspin=Norb=2 -> 4Spin-Orbitals"
+  Nso=Nspin*Norb
+  Lk=Nx**2
+
+  !Allocate local functions:
+  allocate(Weiss(Nso,Nso,Lmats))
+  allocate(Weiss_(Nso,Nso,Lmats))
+  allocate(Smats(Nso,Nso,Lmats))
+  allocate(Gmats(Nso,Nso,Lmats))
+  allocate(Sreal(Nso,Nso,Lreal))
+  allocate(Greal(Nso,Nso,Lreal))
+  allocate(SigmaBHZ(Nso,Nso))
+  allocate(Zbhz(Nso,Nso))
+
+  gamma1=kron( pauli_sigma_z, pauli_tau_x)
+  gamma2=kron( pauli_sigma_0,-pauli_tau_y)
+  gamma5=kron( pauli_sigma_0, pauli_tau_z)
+  gammaN=kron( pauli_sigma_0, pauli_tau_0)
+  !
+  gammaE0=kron( pauli_sigma_0, pauli_tau_x )
+  gammaEx=kron( pauli_sigma_x, pauli_tau_x )
+  gammaEy=kron( pauli_sigma_y, pauli_tau_x )
+  gammaEz=kron( pauli_sigma_z, pauli_tau_x )
+
+
+
+  !> Set the basis vectors square lattice
+  call TB_set_ei([1d0,0d0],[0d0,1d0])  ! real-space lattice basis vectors
+  call TB_set_bk([pi2,0d0],[0d0,pi2])   ! k-space lattice basis vectors
+  !> Set the self-energy correction to zero
+  call set_SigmaBHZ()
+  !> Allocate and build the lattice Hamiltonian using model function above.
+  allocate(Hk(Nso,Nso,Lk)) ;Hk=zero
+  call TB_build_model(Hk,hk_bhz,Nso,[Nx,Nx])
+  !> Solve the band structure
+  call solve_Hk()
+
+
+  !> Get local Hamiltonian summing over k (one can do better)
+  allocate(Hloc(Nso,Nso))
+  Hloc = sum(Hk,dim=3)/Lk
+  where(abs(dreal(Hloc))<1d-6)Hloc=zero
+  !> Set H_{loc} in EDIpack2
+  call ed_set_hloc(Hloc)
+
+
+  !> Setup the replica bath basis for the case E0EzEx(singlet,tripletZ,tripletX)
+  allocate(lambdasym_vector(Nbath,4))
+  allocate(Hsym_basis(Nso,Nso,4))
+  Hsym_basis(:,:,1)=Gamma5  ;lambdasym_vector(:,1)= Mh
+  Hsym_basis(:,:,2)=GammaE0 ;lambdasym_vector(:,2)= sb_field
+  Hsym_basis(:,:,3)=GammaEz ;lambdasym_vector(:,3)= sb_field
+  Hsym_basis(:,:,4)=GammaEx ;lambdasym_vector(:,4)=-sb_field
+  !> Set the replica bath
+  call ed_set_Hreplica(Hsym_basis,lambdasym_vector)
+  !> Get bath dimension and allocate user bath to this size
+  Nb=ed_get_bath_dimension(4)!(Hsym_basis)
+  allocate(Bath(Nb))
+  !
+  !> Initialize the ED solver (bath is guessed or read from file) 
+  call ed_init_solver(bath)
+
+
+  !DMFT loop
+  iloop=0;converged=.false.
+  do while(.not.converged.AND.iloop<nloop)
+     iloop=iloop+1
+     call start_loop(iloop,nloop,"DMFT-loop")
+
+     !> Solve the impurity problem, retrieve matsubara self-energy 
+     call ed_solve(bath)
+     call ed_get_sigma(Smats,axis='mats')
+
+     !> Get Gloc (using DMFT_TOOLS)
+     call get_gloc(Hk,Gmats,Smats,axis='m')
+     call write_gf(Gmats,"Gloc",axis='mats',iprint=3)
+
+     !> Update the Weiss field: (using DMFT_TOOLS). Linear mixing.
+     call dmft_self_consistency(Gmats,Smats,Weiss)
+     if(iloop>1)Weiss = wmixing*Weiss + (1.d0-wmixing)*Weiss_
+
+     !> Fit the new bath, starting from the current bath + the update Weiss field
+     call ed_chi2_fitgf(Weiss,bath)
+
+     !Check convergence (using DMFT_TOOLS)
+     converged = check_convergence(Weiss(1,1,:),dmft_error,nsuccess,nloop)
+
+     call end_loop
+  enddo
+
+  !> retrieve real-axis self-energy and build local Green's function
+  call ed_get_sigma(Sreal,axis='real')
+  call get_gloc(Hk,Greal,Sreal,axis='r')
+  call write_gf(Greal,"Gloc",axis='real',iprint=3)
+  !
+  !> Set the self-energy correction, build the topological Hamiltonian and get corresponding invariant
+  call set_SigmaBHZ(Smats(:,:,1))
+  call TB_build_model(Hk,hk_bhz,Nso,[Nx,Nx])  !this is now Htop = Z.(Hk + ReSigma)
+  !> Solve the topological Hamiltonian Band structure (a proxy for GF poles).
+  call solve_hk()
+
+
+  call finalize_MPI()
+
+
+
+
+contains
+
+
+
+
+
+
+  function hk_bhz(kvec,N) result(hk)     
+    integer                   :: N
+    real(8),dimension(:)      :: kvec
+    complex(8),dimension(N,N) :: hk
+    real(8)                   :: ek,kx,ky
+    !
+    if(N/=Nso)stop "hk_bhz error: N != Nspin*Norb == 4"
+    kx = kvec(1) ; ky=kvec(2)
+    ek = -1d0*(cos(kx)+cos(ky))
+    Hk = (Mh+ek)*Gamma5 + lambda*sin(kx)*Gamma1 + lambda*sin(ky)*Gamma2
+    !
+    !> Include the self-energy correction, if previously defined
+    if(fhtop)then
+       Hk = Hk + dreal(SigmaBHZ)
+       Hk = matmul(Zbhz,Hk)
+    endif
+  end function hk_bhz
+
+
+  subroutine set_SigmaBHZ(sigma)    
+    complex(8),dimension(Nso,Nso),optional :: sigma
+    integer                                :: ii
+    !
+    sigmaBHZ = zero ; Zbhz=eye(Nso); fhtop=.false.
+    !
+    if(present(sigma))then
+       sigmaBHZ=sigma
+       !
+       Zbhz=zero
+       do ii=1,Nso
+          Zbhz(ii,ii)  = 1.d0/abs( 1.d0 +  abs(dimag(sigmaBHZ(ii,ii))/pi*beta)) 
+       end do
+       !
+       fhtop=.true.
+       !
+    endif
+  end subroutine set_SigmaBHZ
+
+
+
+
+  !--------------------------------------------------------------------!
+  !PURPOSE: Solve the topological Hamiltonian
+  !--------------------------------------------------------------------!
+  subroutine solve_hk()
+    integer                            :: Npts
+    real(8),dimension(:,:),allocatable :: kpath
+    !
+    if(master)then
+       Npts = 4
+       Lk=(Npts-1)*Nkpath
+       allocate(kpath(Npts,3))
+       kpath(1,:)=kpoint_gamma
+       kpath(2,:)=kpoint_x1
+       kpath(3,:)=kpoint_m1
+       kpath(4,:)=kpoint_gamma
+       write(LOGfile,*)"Build H(k) BHZ along path \Gamma-X-M-\Gamma:"
+       call TB_solve_model(hk_bhz,Nso,kpath,Nkpath,&
+            colors_name=[red,blue,red,blue],&
+            points_name=[character(len=20) :: "{\Symbol G}","X","M","{\Symbol G}"],&
+            file="Eig_Hk_"//str(fhtop)//".ed")
+    endif
+  end subroutine solve_hk
+
+
+end program ed_bhz

_downloads/1e8d5978b1e2fdf8b2c60a514950bda9/U0.5_hamiltonian.restart

@@ -0,0 +1,7 @@
+            #Ek_l1_s1              Dk_l1_s1              Vk_l1_s1
+  -5.249454795410E+00   -1.003321282020E+00    1.505395237261E+00
+  -9.426106679244E-02    4.015864578443E-02    2.047405302797E-01
+  -9.988215961891E-01    7.646407513868E+00    7.746312978379E-01
+   9.988215961891E-01    7.646407513868E+00    7.746312978379E-01
+   9.426106679244E-02    4.015864578443E-02    2.047405302797E-01
+   5.249454795410E+00   -1.003321282020E+00    1.505395237261E+00

_downloads/22e4a7d85f9731fc5134181fc704e70d/M1_U2_J0.25_hamiltonian.restart

@@ -0,0 +1,4 @@
+            #Ek_l1_s1              Vk_l1_s1             #Ek_l2_s1              Vk_l2_s1             #Ek_l1_s2              Vk_l1_s2             #Ek_l2_s2              Vk_l2_s2
+  -2.063325383596E+00   -3.285491173696E-01   -6.227961385330E+00    2.410927843632E+00   -2.063325383596E+00   -3.285491173696E-01   -6.227961385330E+00    2.410927843632E+00
+  -1.675859198890E-01    6.159720975864E-01    1.675859198934E-01    6.159720975903E-01   -1.675859198890E-01    6.159720975864E-01    1.675859198934E-01    6.159720975903E-01
+   6.227961385463E+00    2.410927843678E+00    2.063325383595E+00   -3.285491172895E-01    6.227961385463E+00    2.410927843678E+00    2.063325383595E+00   -3.285491172895E-01

_downloads/34327f3ffd7e63656d7364ae8126ba12/exct_M1_U6_J0.25_hamiltonian.restart

@@ -0,0 +1,27 @@
+                 #V_i             Lambda_i1             Lambda_i2             Lambda_i3             Lambda_i4
+  4
+   5.718887742132E-01   -8.930753143566E-01    3.884837520875E-02   -1.148605141630E+00    2.749600864404E+00
+  -5.339078433090E-01   -1.673257892178E+00    9.233320224583E-01   -5.013862761535E-02   -9.594471806308E-01
+  -4.568136565652E-02   -5.069733513433E-01    2.448960640092E-01   -3.293610522247E-01    3.424798019974E-01
+   6.063922879158E-01    3.581355433238E+00    4.513885386087E-01   -2.702524312923E-02   -2.412717524740E+00
+
+( 1.00, 0.00)  ( 0.00, 0.00)  ( 0.00, 0.00)  ( 0.00, 0.00)
+( 0.00, 0.00)  (-1.00,-0.00)  ( 0.00, 0.00)  ( 0.00,-0.00)
+( 0.00, 0.00)  ( 0.00, 0.00)  ( 1.00, 0.00)  ( 0.00, 0.00)
+( 0.00, 0.00)  ( 0.00,-0.00)  ( 0.00, 0.00)  (-1.00,-0.00)
+
+( 0.00, 0.00)  ( 1.00, 0.00)  ( 0.00, 0.00)  ( 0.00, 0.00)
+( 1.00, 0.00)  ( 0.00, 0.00)  ( 0.00, 0.00)  ( 0.00, 0.00)
+( 0.00, 0.00)  ( 0.00, 0.00)  ( 0.00, 0.00)  ( 1.00, 0.00)
+( 0.00, 0.00)  ( 0.00, 0.00)  ( 1.00, 0.00)  ( 0.00, 0.00)
+
+( 0.00, 0.00)  ( 1.00, 0.00)  ( 0.00, 0.00)  ( 0.00, 0.00)
+( 1.00, 0.00)  ( 0.00, 0.00)  ( 0.00, 0.00)  ( 0.00, 0.00)
+( 0.00, 0.00)  ( 0.00, 0.00)  ( 0.00,-0.00)  (-1.00,-0.00)
+( 0.00, 0.00)  ( 0.00, 0.00)  (-1.00,-0.00)  ( 0.00,-0.00)
+
+( 0.00, 0.00)  ( 0.00, 0.00)  ( 0.00, 0.00)  ( 1.00, 0.00)
+( 0.00, 0.00)  ( 0.00, 0.00)  ( 1.00, 0.00)  ( 0.00, 0.00)
+( 0.00, 0.00)  ( 1.00, 0.00)  ( 0.00, 0.00)  ( 0.00, 0.00)
+( 1.00, 0.00)  ( 0.00, 0.00)  ( 0.00, 0.00)  ( 0.00, 0.00)
+