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e_onsite.f90
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! this function is for onsite energy of TaS2 system especially...
function e_onsite_xx(ci_orb,cj_orb,PPRAM,site_index)
use parameters, only : rt3, params
implicit none
type (params) :: PPRAM
integer*4 i
integer*4 e_xp1_center, e_xp2_center
integer*4 e_xp1_wing1, e_xp2_wing1, e_xp3_wing1, e_xp12_wing1
integer*4 e_xp1_wing2, e_xp2_wing2, e_xp3_wing2, e_xp12_wing2
real*8 ptmp1, ptmp2
real*8 e_onsite_xx
character*8 ci_orb, cj_orb
character*20 site_index
real*8 H(4)
logical flag_use_tuned_onsite
e_onsite_xx = 0.d0
ptmp1 = 0.d0
ptmp2 = 0.d0
! user defined onsite parameter order as defined in PARAM_FIT.dat file.
! IMPORTANT: The order should be same as in PARAM_FIT.dat !!!
e_xp1_center = 1
e_xp2_center = 2
e_xp1_wing1 = 3
e_xp2_wing1 = 4
e_xp3_wing1 = 5
e_xp12_wing1 = 6
e_xp1_wing2 = 7
e_xp2_wing2 = 8
e_xp3_wing2 = 9
e_xp12_wing2 = 10
flag_use_tuned_onsite = .false.
site: select case( trim(site_index) )
! case 'bulk' is only for 1T-TaS2 system
case ('bulk', 'ta1')
if( trim(ci_orb) .eq. trim(cj_orb) .and. trim(ci_orb) .eq. 'xp1' ) then
ptmp1= PPRAM%param(e_xp1_center)
if( nint(PPRAM%param_const(4, e_xp1_center)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp1_center)
e_onsite_xx = ptmp1
elseif( ( trim(ci_orb) .eq. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp2') .or. (trim(ci_orb) .eq. 'xp3')) ) then
ptmp1= PPRAM%param(e_xp2_center)
if( nint(PPRAM%param_const(4, e_xp2_center)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_center)
e_onsite_xx = ptmp1
endif
! Below cases are particulary for David-Star TaS2 system
case ('center')
if(flag_use_tuned_onsite) call tuned_onsite(PPRAM, 0, H)
if( trim(ci_orb) .eq. trim(cj_orb) .and. trim(ci_orb) .eq. 'xp1' ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp1_center)
if( nint(PPRAM%param_const(4, e_xp1_center)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp1_center)
e_onsite_xx = ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = H(1)
endif
elseif( ( trim(ci_orb) .eq. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp2') .or. (trim(ci_orb) .eq. 'xp3')) ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp2_center)
if( nint(PPRAM%param_const(4, e_xp2_center)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_center)
e_onsite_xx = ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = H(2)
endif
endif
case ('wing1_a')
if(flag_use_tuned_onsite) call tuned_onsite(PPRAM, 1, H)
if( trim(ci_orb) .eq. trim(cj_orb) .and. trim(ci_orb) .eq. 'xp1' ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp1_wing1)
if( nint(PPRAM%param_const(4, e_xp1_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp1_wing1)
e_onsite_xx = ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = H(1)
endif
elseif( ( trim(ci_orb) .eq. trim(cj_orb) ) .and. (trim(ci_orb) .eq. 'xp2') ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp2_wing1)
if( nint(PPRAM%param_const(4, e_xp2_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_wing1)
e_onsite_xx = ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = H(2)
endif
elseif( ( trim(ci_orb) .eq. trim(cj_orb) ) .and. (trim(ci_orb) .eq. 'xp3') ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp3_wing1)
if( nint(PPRAM%param_const(4, e_xp3_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp3_wing1)
e_onsite_xx = ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = H(3)
endif
elseif( ( trim(ci_orb) .ne. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp1') .and. (trim(cj_orb) .eq. 'xp2') .or. &
(trim(ci_orb) .eq. 'xp2') .and. (trim(cj_orb) .eq. 'xp1')) ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp12_wing1)
if( nint(PPRAM%param_const(4, e_xp12_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp12_wing1)
e_onsite_xx = ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = H(4)
endif
endif
case ('wing1_b')
call tuned_onsite(PPRAM, 1, H)
if( trim(ci_orb) .eq. trim(cj_orb) .and. trim(ci_orb) .eq. 'xp1' ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp1_wing1)
if( nint(PPRAM%param_const(4, e_xp1_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp1_wing1)
e_onsite_xx = ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = H(1)
endif
elseif( ( trim(ci_orb) .eq. trim(cj_orb) ) .and. (trim(ci_orb) .eq. 'xp2') ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp2_wing1)
ptmp2= PPRAM%param(e_xp3_wing1)
if( nint(PPRAM%param_const(4, e_xp2_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_wing1)
if( nint(PPRAM%param_const(4, e_xp3_wing1)) .eq. 1) ptmp2=PPRAM%param_const(5, e_xp3_wing1)
e_onsite_xx = (ptmp1 + 3.d0*ptmp2)/4.d0
elseif(flag_use_tuned_onsite) then
e_onsite_xx = (H(2) + 3.d0*H(3))/4.d0
endif
elseif( ( trim(ci_orb) .eq. trim(cj_orb) ) .and. (trim(ci_orb) .eq. 'xp3') ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp2_wing1)
ptmp2= PPRAM%param(e_xp3_wing1)
if( nint(PPRAM%param_const(4, e_xp2_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_wing1)
if( nint(PPRAM%param_const(4, e_xp3_wing1)) .eq. 1) ptmp2=PPRAM%param_const(5, e_xp3_wing1)
e_onsite_xx = (3.d0*ptmp1 + ptmp2)/4.d0
elseif(flag_use_tuned_onsite) then
e_onsite_xx = (3.d0*H(2) + H(3))/4.d0
endif
elseif( ( trim(ci_orb) .ne. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp1') .and. (trim(cj_orb) .eq. 'xp2') .or. &
(trim(ci_orb) .eq. 'xp2') .and. (trim(cj_orb) .eq. 'xp1')) ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp12_wing1)
if( nint(PPRAM%param_const(4, e_xp12_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp12_wing1)
e_onsite_xx = -0.5d0*ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = -0.5d0*H(4)
endif
elseif( ( trim(ci_orb) .ne. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp1') .and. (trim(cj_orb) .eq. 'xp3') .or. &
(trim(ci_orb) .eq. 'xp3') .and. (trim(cj_orb) .eq. 'xp1')) ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp12_wing1)
if( nint(PPRAM%param_const(4, e_xp12_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp12_wing1)
e_onsite_xx = -0.5d0*rt3*ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = -0.5d0*rt3*H(4)
endif
elseif( ( trim(ci_orb) .ne. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp2') .and. (trim(cj_orb) .eq. 'xp3') .or. &
(trim(ci_orb) .eq. 'xp3') .and. (trim(cj_orb) .eq. 'xp2')) ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp2_wing1)
ptmp2= PPRAM%param(e_xp3_wing1)
if( nint(PPRAM%param_const(4, e_xp2_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_wing1)
if( nint(PPRAM%param_const(4, e_xp3_wing1)) .eq. 1) ptmp2=PPRAM%param_const(5, e_xp3_wing1)
e_onsite_xx = rt3/4.d0*(ptmp1 - ptmp2)
elseif(flag_use_tuned_onsite) then
e_onsite_xx = rt3/4.d0*(H(2) - H(3))
endif
endif
case ('wing1_c')
if(flag_use_tuned_onsite) call tuned_onsite(PPRAM, 1, H)
if( trim(ci_orb) .eq. trim(cj_orb) .and. trim(ci_orb) .eq. 'xp1' ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp1_wing1)
if( nint(PPRAM%param_const(4, e_xp1_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp1_wing1)
e_onsite_xx = ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = H(1)
endif
elseif( ( trim(ci_orb) .eq. trim(cj_orb) ) .and. (trim(ci_orb) .eq. 'xp2') ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp2_wing1)
ptmp2= PPRAM%param(e_xp3_wing1)
if( nint(PPRAM%param_const(4, e_xp2_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_wing1)
if( nint(PPRAM%param_const(4, e_xp3_wing1)) .eq. 1) ptmp2=PPRAM%param_const(5, e_xp3_wing1)
e_onsite_xx = (ptmp1 + 3.d0*ptmp2)/4.d0
elseif(flag_use_tuned_onsite) then
e_onsite_xx = (H(2) + 3.d0*H(3))/4.d0
endif
elseif( ( trim(ci_orb) .eq. trim(cj_orb) ) .and. (trim(ci_orb) .eq. 'xp3') ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp2_wing1)
ptmp2= PPRAM%param(e_xp3_wing1)
if( nint(PPRAM%param_const(4, e_xp2_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_wing1)
if( nint(PPRAM%param_const(4, e_xp3_wing1)) .eq. 1) ptmp2=PPRAM%param_const(5, e_xp3_wing1)
e_onsite_xx = (3.d0*ptmp1 + ptmp2)/4.d0
elseif(flag_use_tuned_onsite) then
e_onsite_xx = (3.d0*H(2) + H(3))/4.d0
endif
elseif( ( trim(ci_orb) .ne. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp1') .and. (trim(cj_orb) .eq. 'xp2') .or. &
(trim(ci_orb) .eq. 'xp2') .and. (trim(cj_orb) .eq. 'xp1')) ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp12_wing1)
if( nint(PPRAM%param_const(4, e_xp12_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp12_wing1)
e_onsite_xx = -0.5d0*ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = -0.5d0*H(4)
endif
elseif( ( trim(ci_orb) .ne. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp1') .and. (trim(cj_orb) .eq. 'xp3') .or. &
(trim(ci_orb) .eq. 'xp3') .and. (trim(cj_orb) .eq. 'xp1')) ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp12_wing1)
if( nint(PPRAM%param_const(4, e_xp12_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp12_wing1)
e_onsite_xx = 0.5d0*rt3*ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = 0.5d0*rt3*H(4)
endif
elseif( ( trim(ci_orb) .ne. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp2') .and. (trim(cj_orb) .eq. 'xp3') .or. &
(trim(ci_orb) .eq. 'xp3') .and. (trim(cj_orb) .eq. 'xp2')) ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp2_wing1)
ptmp2= PPRAM%param(e_xp3_wing1)
if( nint(PPRAM%param_const(4, e_xp2_wing1)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_wing1)
if( nint(PPRAM%param_const(4, e_xp3_wing1)) .eq. 1) ptmp2=PPRAM%param_const(5, e_xp3_wing1)
e_onsite_xx = -rt3/4.d0*(ptmp1 - ptmp2)
elseif(flag_use_tuned_onsite) then
e_onsite_xx = -rt3/4.d0*(H(2) - H(3))
endif
endif
case ('wing2_a')
if(flag_use_tuned_onsite) call tuned_onsite(PPRAM, 2, H)
if( trim(ci_orb) .eq. trim(cj_orb) .and. trim(ci_orb) .eq. 'xp1' ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp1_wing2)
if( nint(PPRAM%param_const(4, e_xp1_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp1_wing2)
e_onsite_xx = ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = H(1)
endif
elseif( ( trim(ci_orb) .eq. trim(cj_orb) ) .and. (trim(ci_orb) .eq. 'xp2') ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp2_wing2)
if( nint(PPRAM%param_const(4, e_xp2_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_wing2)
e_onsite_xx = ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = H(2)
endif
elseif( ( trim(ci_orb) .eq. trim(cj_orb) ) .and. (trim(ci_orb) .eq. 'xp3') ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp3_wing2)
if( nint(PPRAM%param_const(4, e_xp3_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp3_wing2)
e_onsite_xx = ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = H(3)
endif
elseif( ( trim(ci_orb) .ne. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp1') .and. (trim(cj_orb) .eq. 'xp2') .or. &
(trim(ci_orb) .eq. 'xp2') .and. (trim(cj_orb) .eq. 'xp1')) ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp12_wing2)
if( nint(PPRAM%param_const(4, e_xp12_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp12_wing2)
e_onsite_xx = ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = H(4)
endif
endif
case ('wing2_b')
if(flag_use_tuned_onsite) call tuned_onsite(PPRAM, 2, H)
if( trim(ci_orb) .eq. trim(cj_orb) .and. trim(ci_orb) .eq. 'xp1' ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp1_wing2)
if( nint(PPRAM%param_const(4, e_xp1_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp1_wing2)
e_onsite_xx = ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = H(1)
endif
elseif( ( trim(ci_orb) .eq. trim(cj_orb) ) .and. (trim(ci_orb) .eq. 'xp2') ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp2_wing2)
ptmp2= PPRAM%param(e_xp3_wing2)
if( nint(PPRAM%param_const(4, e_xp2_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_wing2)
if( nint(PPRAM%param_const(4, e_xp3_wing2)) .eq. 1) ptmp2=PPRAM%param_const(5, e_xp3_wing2)
e_onsite_xx = (ptmp1 + 3.d0*ptmp2)/4.d0
elseif(flag_use_tuned_onsite) then
e_onsite_xx = (H(2) + 3.d0*H(3))/4.d0
endif
elseif( ( trim(ci_orb) .eq. trim(cj_orb) ) .and. (trim(ci_orb) .eq. 'xp3') ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp2_wing2)
ptmp2= PPRAM%param(e_xp3_wing2)
if( nint(PPRAM%param_const(4, e_xp2_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_wing2)
if( nint(PPRAM%param_const(4, e_xp3_wing2)) .eq. 1) ptmp2=PPRAM%param_const(5, e_xp3_wing2)
e_onsite_xx = (3.d0*ptmp1 + ptmp2)/4.d0
elseif(flag_use_tuned_onsite) then
e_onsite_xx = (3.d0*H(2) + H(3))/4.d0
endif
elseif( ( trim(ci_orb) .ne. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp1') .and. (trim(cj_orb) .eq. 'xp2') .or. &
(trim(ci_orb) .eq. 'xp2') .and. (trim(cj_orb) .eq. 'xp1')) ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp12_wing2)
if( nint(PPRAM%param_const(4, e_xp12_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp12_wing2)
e_onsite_xx = -0.5d0*ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = -0.5d0*H(4)
endif
elseif( ( trim(ci_orb) .ne. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp1') .and. (trim(cj_orb) .eq. 'xp3') .or. &
(trim(ci_orb) .eq. 'xp3') .and. (trim(cj_orb) .eq. 'xp1')) ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp12_wing2)
if( nint(PPRAM%param_const(4, e_xp12_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp12_wing2)
e_onsite_xx = -0.5d0*rt3*ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = -0.5d0*rt3*H(4)
endif
elseif( ( trim(ci_orb) .ne. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp2') .and. (trim(cj_orb) .eq. 'xp3') .or. &
(trim(ci_orb) .eq. 'xp3') .and. (trim(cj_orb) .eq. 'xp2')) ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp2_wing2)
ptmp2= PPRAM%param(e_xp3_wing2)
if( nint(PPRAM%param_const(4, e_xp2_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_wing2)
if( nint(PPRAM%param_const(4, e_xp3_wing2)) .eq. 1) ptmp2=PPRAM%param_const(5, e_xp3_wing2)
e_onsite_xx = rt3/4.d0*(ptmp1 - ptmp2)
elseif(flag_use_tuned_onsite) then
e_onsite_xx = rt3/4.d0*(H(2) - H(3))
endif
endif
case ('wing2_c')
if(flag_use_tuned_onsite) call tuned_onsite(PPRAM, 2, H)
if( trim(ci_orb) .eq. trim(cj_orb) .and. trim(ci_orb) .eq. 'xp1' ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp1_wing2)
if( nint(PPRAM%param_const(4, e_xp1_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp1_wing2)
e_onsite_xx = ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = H(1)
endif
elseif( ( trim(ci_orb) .eq. trim(cj_orb) ) .and. (trim(ci_orb) .eq. 'xp2') ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp2_wing2)
ptmp2= PPRAM%param(e_xp3_wing2)
if( nint(PPRAM%param_const(4, e_xp2_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_wing2)
if( nint(PPRAM%param_const(4, e_xp3_wing2)) .eq. 1) ptmp2=PPRAM%param_const(5, e_xp3_wing2)
e_onsite_xx = (ptmp1 + 3.d0*ptmp2)/4.d0
elseif(flag_use_tuned_onsite) then
e_onsite_xx = (H(2) + 3.d0*H(3))/4.d0
endif
elseif( ( trim(ci_orb) .eq. trim(cj_orb) ) .and. (trim(ci_orb) .eq. 'xp3') ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp2_wing2)
ptmp2= PPRAM%param(e_xp3_wing2)
if( nint(PPRAM%param_const(4, e_xp2_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_wing2)
if( nint(PPRAM%param_const(4, e_xp3_wing2)) .eq. 1) ptmp2=PPRAM%param_const(5, e_xp3_wing2)
e_onsite_xx = (3.d0*ptmp1 + ptmp2)/4.d0
elseif(flag_use_tuned_onsite) then
e_onsite_xx = (3.d0*H(2) + H(3))/4.d0
endif
elseif( ( trim(ci_orb) .ne. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp1') .and. (trim(cj_orb) .eq. 'xp2') .or. &
(trim(ci_orb) .eq. 'xp2') .and. (trim(cj_orb) .eq. 'xp1')) ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp12_wing2)
if( nint(PPRAM%param_const(4, e_xp12_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp12_wing2)
e_onsite_xx = -0.5d0*ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = -0.5d0*H(4)
endif
elseif( ( trim(ci_orb) .ne. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp1') .and. (trim(cj_orb) .eq. 'xp3') .or. &
(trim(ci_orb) .eq. 'xp3') .and. (trim(cj_orb) .eq. 'xp1')) ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp12_wing2)
if( nint(PPRAM%param_const(4, e_xp12_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp12_wing2)
e_onsite_xx = 0.5d0*rt3*ptmp1
elseif(flag_use_tuned_onsite) then
e_onsite_xx = 0.5d0*rt3*H(4)
endif
elseif( ( trim(ci_orb) .ne. trim(cj_orb) ) .and. &
((trim(ci_orb) .eq. 'xp2') .and. (trim(cj_orb) .eq. 'xp3') .or. &
(trim(ci_orb) .eq. 'xp3') .and. (trim(cj_orb) .eq. 'xp2')) ) then
if(.not. flag_use_tuned_onsite) then
ptmp1= PPRAM%param(e_xp2_wing2)
ptmp2= PPRAM%param(e_xp3_wing2)
if( nint(PPRAM%param_const(4, e_xp2_wing2)) .eq. 1) ptmp1=PPRAM%param_const(5, e_xp2_wing2)
if( nint(PPRAM%param_const(4, e_xp3_wing2)) .eq. 1) ptmp2=PPRAM%param_const(5, e_xp3_wing2)
e_onsite_xx = -rt3/4.d0*(ptmp1 - ptmp2)
elseif(flag_use_tuned_onsite) then
e_onsite_xx = -rt3/4.d0*(H(2) - H(3))
endif
endif
end select site
return
endfunction
! this particular subroutine is written only for TaS2 system
subroutine tuned_onsite(PPRAM, iwing, H)
use parameters, only : rt2, params
implicit none
type (params) :: PPRAM
real*8 e0, e1, m0, m1
integer*4 i
integer*4 iwing
real*8 H(4)
select case (iwing)
case(0)
do i = 1, 2
if(PPRAM%param_const(4, i) .eq. 1) then
H(i) = PPRAM%param_const(5, i)
else
H(i) = PPRAM%param(i)
endif
enddo
e0 = (H(1) + 2d0*H(2))/3d0
m0 = (H(1) - H(2))/3d0
if(PPRAM%param_const(4, 19) .eq. 1) then
e0 = e0 * PPRAM%param_const(5,19)
else
e0 = e0 * PPRAM%param(19)
endif
H(1) = e0 + 2d0 * m0
H(2) = e0 - m0
H(3) = 0d0
H(4) = 0d0
case(1)
do i = 3, 6
if(nint(PPRAM%param_const(4, i)) .eq. 1) then
H(i - 2) = PPRAM%param_const(5, i)
else
H(i - 2) = PPRAM%param(i)
endif
enddo
e0 = 1.d0/3.d0 * H(1) + 2.d0/3.d0 * H(2) + 2.d0*rt2/3.d0 * H(4)
e1 = 1.d0/3.d0 * H(1) + 1.d0/6.d0 * H(2) + 1.d0/2.d0 * H(3) - rt2/3.d0 * H(4)
m0 = 1.d0/3.d0 * H(1) - 1.d0/3.d0 * H(2) + 1.d0/rt2/3.d0 * H(4)
m1 = 1.d0/3.d0 * H(1) + 1.d0/6.d0 * H(2) - 1.d0/2.d0 * H(3) - rt2/3.d0 * H(4)
! apply tunning parameter lambda which is defined in PARAMETER file (19-th parameter)
if(nint(PPRAM%param_const(4, 19)) .eq. 1) then
e0 = e0 * PPRAM%param_const(5,19)
e1 = e1 * PPRAM%param_const(5,19)
else
e0 = e0 * PPRAM%param(19)
e1 = e1 * PPRAM%param(19)
endif
H(1) = 1.d0/3.d0 * ( e0 + 2.d0 * e1 + 4.d0 * m0 + 2.d0 * m1)
H(2) = 1.d0/3.d0 * ( 2.d0 * e0 + e1 - 4.d0 * m0 + m1)
H(3) = e1 - m1
H(4) = rt2/3.d0 * ( e0 - e1 + m0 - m1)
case(2)
do i = 7, 10
if(nint(PPRAM%param_const(4, i)) .eq. 1) then
H(i - 6) = PPRAM%param_const(5, i)
else
H(i - 6) = PPRAM%param(i)
endif
enddo
e0 = 1d0/3d0 * H(1) + 2d0/3d0 * H(2) + 2d0*rt2/3d0 * H(4)
e1 = 1d0/3d0 * H(1) + 1d0/6d0 * H(2) + 1d0/2d0 * H(3) - rt2/3d0 * H(4)
m0 = 1d0/3d0 * H(1) - 1d0/3d0 * H(2) + 1d0/rt2/3d0 * H(4)
m1 = 1d0/3d0 * H(1) + 1d0/6d0 * H(2) - 1d0/2d0 * H(3) - rt2/3d0 * H(4)
! apply tunning parameter lambda which is defined in PARAMETER file (19-th parameter)
if(nint(PPRAM%param_const(4, 19)) .eq. 1) then
e0 = e0 * PPRAM%param_const(5,19)
e1 = e1 * PPRAM%param_const(5,19)
else
e0 = e0 * PPRAM%param(19)
e1 = e1 * PPRAM%param(19)
endif
H(1) = 1d0/3d0 * ( e0 + 2d0 * e1 + 4d0 * m0 + 2d0 * m1)
H(2) = 1d0/3d0 * ( 2d0 * e0 + e1 - 4d0 * m0 + m1)
H(3) = e1 - m1
H(4) = rt2/3d0 * ( e0 - e1 + m0 - m1)
endselect
return
endsubroutine