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ED_BATH.f90
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MODULE ED_BATH
USE SF_CONSTANTS, only: zero
USE SF_IOTOOLS, only:free_unit,reg,file_length,txtfy
USE SF_LINALG, only: eye,inv,trace
USE SF_MISC, only: assert_shape
USE SF_ARRAYS, only: linspace
USE ED_INPUT_VARS
USE ED_VARS_GLOBAL
USE ED_AUX_FUNX
USE ED_HLOC_DECOMPOSITION
implicit none
private
!interface break_symmetry_bath
!module procedure :: break_symmetry_bath_site
!end interface break_symmetry_bath
!interface spin_symmetrize_bath
!module procedure :: spin_symmetrize_bath_site
!end interface spin_symmetrize_bath
!interface hermiticize_bath
!module procedure :: hermiticize_bath_main
!end interface hermiticize_bath
!interface orb_equality_bath
!module procedure :: orb_equality_bath_site
!end interface orb_equality_bath
!interface ph_symmetrize_bath
!module procedure :: ph_symmetrize_bath_site
!end interface ph_symmetrize_bath
interface impose_equal_lambda
module procedure :: impose_equal_lambda
end interface impose_equal_lambda
interface get_bath_dimension
module procedure :: get_bath_dimension_direct
module procedure :: get_bath_dimension_symmetries
end interface get_bath_dimension
interface is_identity
module procedure :: is_identity_lso
module procedure :: is_identity_nnn
end interface is_identity
interface is_diagonal
module procedure :: is_diagonal_lso
module procedure :: is_diagonal_nnn
end interface is_diagonal
!##################################################################
!
! USER BATH ROUTINES:
!
!##################################################################
public :: get_bath_dimension
public :: check_bath_dimension
!explicit symmetries:
public :: impose_equal_lambda
public :: impose_bath_offset
!public :: hermiticize_bath
!public :: break_symmetry_bath
!public :: spin_symmetrize_bath
!public :: orb_equality_bath
!public :: ph_symmetrize_bath
!##################################################################
!
! DMFT BATH ROUTINES:
!
!##################################################################
!PUBLIC = transparent to the final user
!INTERNAL = opaque to the user but available for internal use in the code.
!
!DMFT BATH procedures:
public :: allocate_dmft_bath !INTERNAL (for effective_bath)
public :: deallocate_dmft_bath !INTERNAL (for effective_bath)
public :: init_dmft_bath !INTERNAL (for effective_bath)
public :: write_dmft_bath !INTERNAL (for effective_bath)
public :: save_dmft_bath !INTERNAL (for effective_bath)
public :: set_dmft_bath !INTERNAL (for effective_bath)
public :: get_dmft_bath !INTERNAL (for effective_bath)
public :: bath_from_sym !INTERNAL (for effective_bath)
public :: mask_hloc
!
integer :: ibath,ilat,iorb
contains
!+-------------------------------------------------------------------+
!PURPOSE : Check if a matrix is diagonal
!+-------------------------------------------------------------------+
function is_diagonal_nnn(mnnn) result(flag)
complex(8),dimension(nlat,nlat,nspin,nspin,norb,norb) :: mnnn
real(8),dimension(nlat*nspin*norb,nlat*nspin*norb) :: mtmp
integer :: i,j
logical :: flag
!
flag=.true.
!
if ( ANY( abs(dimag(mnnn)) .gt. 1d-6 ) ) flag=.false.
!
mtmp=abs(dreal(nnn2lso_reshape(mnnn,nlat,nspin,norb)))
!
do i=1,nlat*nspin*norb
do j=1,nlat*nspin*norb
if((i.ne.j).and.(mtmp(i,j).gt.1.d-6))flag=.false.
enddo
enddo
!
end function is_diagonal_nnn
function is_diagonal_lso(mlso) result(flag)
complex(8),dimension(nlat*nspin*norb,nlat*nspin*norb) :: mlso
real(8),dimension(nlat*nspin*norb,nlat*nspin*norb) :: mtmp
integer :: i,j
logical :: flag
!
flag=.true.
!
if ( ANY( abs(dimag(mlso)) .gt. 1d-6 ) ) flag=.false.
!
mtmp=abs(dreal(mlso))
!
do i=1,nlat*nspin*norb
do j=1,nlat*nspin*norb
if((i.ne.j).and.(mtmp(i,j).gt.1.d-6))flag=.false.
enddo
enddo
!
end function is_diagonal_lso
!+-------------------------------------------------------------------+
!PURPOSE : Check if a matrix is the identity
!+-------------------------------------------------------------------+
function is_identity_nnn(mnnn) result(flag)
complex(8),dimension(nlat,nlat,nspin,nspin,norb,norb) :: mnnn
real(8),dimension(nlat*nspin*norb,nlat*nspin*norb) :: mtmp
integer :: i,j
logical :: flag
!
flag=.true.
!
if ( ANY( abs(dimag(mnnn)) .gt. 1d-6 ) ) flag=.false.
!
mtmp=abs(dreal(nnn2lso_reshape(mnnn,nlat,nspin,norb)))
!
do i=1,nlat*nspin*norb-1
if((mtmp(i,i).ne.mtmp(i+1,i+1)).or.(mtmp(i,i).lt.1.d-6))flag=.false.
enddo
!
do i=1,nlat*nspin*norb
do j=1,nlat*nspin*norb
if((i.ne.j).and.(mtmp(i,j).gt.1.d-6))flag=.false.
enddo
enddo
!
end function is_identity_nnn
function is_identity_lso(mlso) result(flag)
complex(8),dimension(nlat*nspin*norb,nlat*nspin*norb) :: mlso
real(8),dimension(nlat*nspin*norb,nlat*nspin*norb) :: mtmp
integer :: i,j
logical :: flag
!
flag=.true.
!
if ( ANY( abs(dimag(mlso)) .gt. 1d-6 ) ) flag=.false.
!
mtmp=abs(dreal(mlso))
!
do i=1,nlat*nspin*norb-1
if((mtmp(i,i).ne.mtmp(i+1,i+1)).or.(mtmp(i,i).lt.1.d-6))flag=.false.
enddo
!
do i=1,nlat*nspin*norb
do j=1,nlat*nspin*norb
if((i.ne.j).and.(mtmp(i,j).gt.1.d-6))flag=.false.
enddo
enddo
!
end function is_identity_lso
!+-------------------------------------------------------------------+
!PURPOSE : Create bath mask
!+-------------------------------------------------------------------+
function mask_hloc(hloc,wdiag,uplo) result(Hmask)
complex(8),dimension(Nlat,Nlat,Nspin,Nspin,Norb,Norb) :: Hloc
logical,optional :: wdiag,uplo
logical :: wdiag_,uplo_
logical,dimension(Nlat,Nlat,Nspin,Nspin,Norb,Norb) :: Hmask
integer :: ilat,jlat,iorb,jorb,ispin,io,jo
!
wdiag_=.false.;if(present(wdiag))wdiag_=wdiag
uplo_ =.false.;if(present(uplo)) uplo_=uplo
!
Hmask=.false.
where(abs(Hloc)>1d-6)Hmask=.true.
!
!
if(wdiag_)then
do ispin=1,Nspin
do ilat=1,Nlat
do iorb=1,Norb
Hmask(ilat,ilat,ispin,ispin,iorb,iorb)=.true.
enddo
enddo
enddo
endif
!
if(uplo_)then
do ispin=1,Nspin
do ilat=1,Nlat
do jlat=1,Nlat
do iorb=1,Norb
do jorb=1,Norb
io = index_stride_lso(ilat,ispin,iorb)
jo = index_stride_lso(jlat,ispin,jorb)
if(io>jo)Hmask(ilat,jlat,ispin,ispin,iorb,jorb)=.false.
enddo
enddo
enddo
enddo
enddo
endif
!
end function mask_hloc
!##################################################################
!
! USER BATH ROUTINES:
!
!##################################################################
include 'ED_BATH/user_aux.f90'
!##################################################################
!
! DMFT BATH ROUTINES:
!
!##################################################################
include 'ED_BATH/dmft_aux.f90'
END MODULE ED_BATH