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VCA_BATH_SETUP.f90
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VCA_BATH_SETUP.f90
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MODULE VCA_BATH_SETUP
USE SF_CONSTANTS, only: zero
USE SF_IOTOOLS, only:free_unit,reg,file_length,txtfy
USE SF_LINALG, only: eye,inv
USE SF_MISC, only: assert_shape
USE VCA_INPUT_VARS
USE VCA_VARS_GLOBAL
use VCA_AUX_FUNX
implicit none
private
!##################################################################
!
! VCA BATH ROUTINES:
!
!##################################################################
!VCA BATH procedures:
public :: vca_allocate_bath !INTERNAL (for effective_bath)
public :: vca_deallocate_bath !INTERNAL (for effective_bath)
public :: vca_init_bath !INTERNAL (for effective_bath)
public :: vca_set_bath !INTERNAL (for effective_bath)
public :: vca_write_bath !INTERNAL (for effective_bath)
contains
!##################################################################
!
! USER BATH ROUTINES:
!
!##################################################################
!##################################################################
!
! VCA BATH ROUTINES:
!
!##################################################################
!+-------------------------------------------------------------------+
!PURPOSE : Allocate the VCA bath
!+-------------------------------------------------------------------+
subroutine vca_allocate_bath(vca_bath_)
type(effective_bath) :: vca_bath_
!
if(vca_bath_%status)call vca_deallocate_bath(vca_bath_)
!
!
! select case(bath_type)
! case default!normal_normal
!
allocate(vca_bath_%h(Nlat_bath,Nlat_bath,Nspin,Nspin,Norb_bath,Norb_bath))
allocate(vca_bath_%v(Nlat,Nlat_bath,Nspin,Nspin,Norb,Norb_bath)) !vertical rectangular
!
vca_bath_%h=0d0
vca_bath_%v=0d0
vca_bath_%status=.true.
end subroutine vca_allocate_bath
!+-------------------------------------------------------------------+
!PURPOSE : Deallocate the VCA bath
!+-------------------------------------------------------------------+
subroutine vca_deallocate_bath(vca_bath_)
type(effective_bath) :: vca_bath_
if(allocated(vca_bath_%h)) deallocate(vca_bath_%h)
if(allocated(vca_bath_%v)) deallocate(vca_bath_%v)
vca_bath_%status=.false.
end subroutine vca_deallocate_bath
!+------------------------------------------------------------------+
!PURPOSE : Initialize the VCA loop, builindg H parameters and/or
!reading previous (converged) solution
!+------------------------------------------------------------------+
subroutine vca_init_bath(vca_bath_)
type(effective_bath) :: vca_bath_
integer :: i,unit,flen,Nh
integer :: io,jo,ispin,iorb,jorb,jspin,ilat
logical :: IOfile
real(8) :: de,hwband
character(len=21) :: space
!
hwband=1d0
!
if(.not.vca_bath_%status)stop "vca_init_bath error: bath not allocated"
!
!
vca_bath_%h = 1d0
vca_bath_%v = 0d0
!
!
end subroutine vca_init_bath
!+-------------------------------------------------------------------+
!PURPOSE : set the bath components from a given user provided
! bath-array
!+-------------------------------------------------------------------+
subroutine vca_set_bath(h_in,v_in,vca_bath_)
complex(8),dimension(:,:,:,:,:,:) :: h_in, v_in
type(effective_bath) :: vca_bath_
integer :: ilat,ispin,iorb
!
call assert_shape(h_in,[Nlat_bath,Nlat_bath,Nspin,Nspin,Norb_bath,Norb_bath],"print_Hcluster_nnn","Hloc")
call assert_shape(v_in,[Nlat,Nlat_bath,Nspin,Nspin,Norb,Norb_bath],"print_Hcluster_nnn","Hloc")
!
if(.not.vca_bath_%status)stop "set_vca_bath error: bath not allocated"
!
!
!
vca_bath_%h = h_in
vca_bath_%v = v_in
!
if(hfmode)then
do ilat=1,Nlat_bath
do iorb=1,Norb_bath
do ispin=1,Nspin
if( .not. hfshift) vca_bath_%h(ilat,ilat,ispin,ispin,iorb,iorb) = &
vca_bath_%h(ilat,ilat,ispin,ispin,iorb,iorb)-(0.5d0*Uloc(iorb)+0.5d0*Ust*(Norb-1)+0.5d0*(Ust-Jh)*(Norb-1))
enddo
enddo
enddo
endif
!
end subroutine vca_set_bath
!+-------------------------------------------------------------------+
!PURPOSE : pretty print
!+-------------------------------------------------------------------+
subroutine vca_write_bath(vca_bath_)
integer :: unit_
type(effective_bath) :: vca_bath_
integer :: ibath
integer :: io,jo,iorb,ispin,isym
complex(8) :: hrep_aux(Nlat_bath*Nspin*Norb_bath,Nlat_bath*Nspin*Norb_bath)
complex(8) :: vrep_aux(Nlat*Nspin*Norb,Nlat_bath*Nspin*Norb_bath)
character(len=64) :: string_fmt,string_fmt_first
!
unit_=LOGfile
if(.not.vca_bath_%status)stop "write_dmft_bath error: bath not allocated"
!
string_fmt="(a5,"//str(Nlat_bath*Nspin*Norb_bath)//"(F8.4,1X),a5,"//str(Nlat_bath*Nspin*Norb_bath)//"(F8.4,1X))"
!
if(Nlat*Nspin*Norb.le.8)then
write(unit_,"(A1)")" "
write(unit_,"(90(A36,1X))")"Re(H_ib_jb) | Im(H_ib_jb)"
write(unit_,"(A1)")" "
Hrep_aux=vca_nnn2lso_reshape(vca_bath_%h,Nlat_bath,Nspin,Norb_bath)
do io=1,Nlat_bath*Nspin*Norb_bath
write(unit_,string_fmt) " " ,(DREAL(hrep_aux(io,jo)),jo=1,Nlat_bath*Nspin*Norb_bath),&
"| ",(DIMAG(hrep_aux(io,jo)),jo=1,Nlat_bath*Nspin*Norb_bath)
enddo
write(unit_,"(A1)")" "
write(unit_,"(90(A34,1X))")"Re(V_i_jb) | Im(V_i_jb)"
write(unit_,"(A1)")" "
vrep_aux=vca_rectangular_n2j_reshape(vca_bath_%v,Nlat,Nlat_bath,Nspin,Nspin,Norb,Norb_bath)
do io=1,Nlat*Nspin*Norb
write(unit_,string_fmt) " " ,(DREAL(vrep_aux(io,jo)),jo=1,Nlat_bath*Nspin*Norb_bath),&
"| ",(DIMAG(vrep_aux(io,jo)),jo=1,Nlat_bath*Nspin*Norb_bath)
enddo
write(unit_,"(A1)")" "
else
write(LOGfile,"(A)")"Bath matrix too large to print"
endif
!
end subroutine vca_write_bath
END MODULE VCA_BATH_SETUP