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hamiltonian.f90
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213 lines (167 loc) · 8.9 KB
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module hamilton
! Case for spinorb = .true.
complex*16, allocatable, save, public :: hf_potsoc(:,:,:,:,:), ham_fullsoc(:,:,:)
! Case for spinorb = .false.
complex*16, allocatable, save, public :: hf_pot(:,:,:,:), ham_full(:,:,:,:)
public :: init_hf_pot
public :: set_hf_pot
public :: set_full_ham
contains
subroutine init_hf_pot()
use param, only : u_mat, norb, nsite, ntot, nkpt, spinorb
use dens, only : init_dens, init_denssoc
use constants, only : nspin, cmplx_0
integer :: ispin, ispin1, isite, iorb, iorb1, iorb2, iorb3
if (.not.spinorb) then
allocate(hf_pot(norb,norb,nsite,nspin))
allocate(ham_full(norb*nsite,norb*nsite,nspin,nkpt))
hf_pot = cmplx_0
do isite = 1, nsite
do iorb = 1, norb
do iorb1 = 1, norb
do iorb2 = 1, norb
do iorb3 = 1, norb
hf_pot(iorb,iorb1,isite,1) = hf_pot(iorb,iorb1,isite,1) + (u_mat(iorb,iorb1,iorb2,iorb3,isite) - &
u_mat(iorb,iorb3,iorb2,iorb1,isite))*init_dens(iorb2,iorb3,isite,1) + &
u_mat(iorb,iorb1,iorb2,iorb3,isite)*init_dens(iorb2,iorb3,isite,2)
hf_pot(iorb,iorb1,isite,2) = hf_pot(iorb,iorb1,isite,2) + (u_mat(iorb,iorb1,iorb2,iorb3,isite) - &
u_mat(iorb,iorb3,iorb2,iorb1,isite))*init_dens(iorb2,iorb3,isite,2) + &
u_mat(iorb,iorb1,iorb2,iorb3,isite)*init_dens(iorb2,iorb3,isite,1)
end do
end do
end do
end do
end do
else if (spinorb) then
allocate(hf_potsoc(norb,norb,nsite,nspin,nspin))
allocate(ham_fullsoc(ntot,ntot,nkpt))
hf_potsoc = cmplx_0
do isite = 1, nsite
do iorb = 1, norb
do iorb1 = 1, norb
do iorb2 = 1, norb
do iorb3 = 1, norb
hf_potsoc(iorb,iorb1,isite,1,1) = hf_potsoc(iorb,iorb1,isite,1,1) + (u_mat(iorb,iorb1,iorb2,iorb3,isite) - &
u_mat(iorb,iorb3,iorb2,iorb1,isite))*init_denssoc(iorb2,iorb3,isite,1,1) + &
u_mat(iorb,iorb1,iorb2,iorb3,isite)*init_denssoc(iorb2,iorb3,isite,2,2)
hf_potsoc(iorb,iorb1,isite,2,2) = hf_potsoc(iorb,iorb1,isite,2,2) + (u_mat(iorb,iorb1,iorb2,iorb3,isite) - &
u_mat(iorb,iorb3,iorb2,iorb1,isite))*init_denssoc(iorb2,iorb3,isite,2,2) + &
u_mat(iorb,iorb1,iorb2,iorb3,isite)*init_denssoc(iorb2,iorb3,isite,1,1)
hf_potsoc(iorb,iorb1,isite,1,2) = hf_potsoc(iorb,iorb1,isite,1,2) - (u_mat(iorb,iorb3,iorb2,iorb1,isite)* &
init_denssoc(iorb2,iorb3,isite,2,1))
hf_potsoc(iorb,iorb1,isite,2,1) = hf_potsoc(iorb,iorb1,isite,2,1) - (u_mat(iorb,iorb3,iorb2,iorb1,isite)* &
init_denssoc(iorb2,iorb3,isite,1,2))
end do
end do
end do
end do
end do
end if
end subroutine init_hf_pot
subroutine set_hf_pot(rho)
use param, only : u_mat, norb, nsite
use constants, only : nspin
complex*16, intent(in) :: rho(norb,norb,nsite,nspin)
integer :: ispin, ispin1, isite, iorb, iorb1, iorb2, iorb3
hf_pot = cmplx_0
do isite = 1, nsite
do iorb = 1, norb
do iorb1 = 1, norb
do iorb2 = 1, norb
do iorb3 = 1, norb
hf_pot(iorb,iorb1,isite,1) = hf_pot(iorb,iorb1,isite,1) + (u_mat(iorb,iorb1,iorb2,iorb3,isite) - &
u_mat(iorb,iorb3,iorb2,iorb1,isite))*rho(iorb2,iorb3,isite,1) + &
u_mat(iorb,iorb1,iorb2,iorb3,isite)*rho(iorb2,iorb3,isite,2)
hf_pot(iorb,iorb1,isite,2) = hf_pot(iorb,iorb1,isite,2) + (u_mat(iorb,iorb1,iorb2,iorb3,isite) - &
u_mat(iorb,iorb3,iorb2,iorb1,isite))*rho(iorb2,iorb3,isite,2) + &
u_mat(iorb,iorb1,iorb2,iorb3,isite)*rho(iorb2,iorb3,isite,1)
end do
end do
end do
end do
end do
end subroutine set_hf_pot
subroutine set_hf_pot_soc(rho)
use param, only : u_mat, norb, nsite
use constants, only : nspin
complex*16, intent(in) :: rho(norb,norb,nsite,nspin,nspin)
integer :: ispin, ispin1, isite, iorb, iorb1, iorb2, iorb3
hf_potsoc = cmplx_0
do isite = 1, nsite
do iorb = 1, norb
do iorb1 = 1, norb
do iorb2 = 1, norb
do iorb3 = 1, norb
hf_potsoc(iorb,iorb1,isite,1,1) = hf_potsoc(iorb,iorb1,isite,1,1) + (u_mat(iorb,iorb1,iorb2,iorb3,isite) - &
u_mat(iorb,iorb3,iorb2,iorb1,isite))*rho(iorb2,iorb3,isite,1,1) + &
u_mat(iorb,iorb1,iorb2,iorb3,isite)*rho(iorb2,iorb3,isite,2,2)
hf_potsoc(iorb,iorb1,isite,2,2) = hf_potsoc(iorb,iorb1,isite,2,2) + (u_mat(iorb,iorb1,iorb2,iorb3,isite) - &
u_mat(iorb,iorb3,iorb2,iorb1,isite))*rho(iorb2,iorb3,isite,2,2) + &
u_mat(iorb,iorb1,iorb2,iorb3,isite)*rho(iorb2,iorb3,isite,1,1)
hf_potsoc(iorb,iorb1,isite,1,2) = hf_potsoc(iorb,iorb1,isite,1,2) - (u_mat(iorb,iorb3,iorb2,iorb1,isite)* &
rho(iorb2,iorb3,isite,2,1))
hf_potsoc(iorb,iorb1,isite,2,1) = hf_potsoc(iorb,iorb1,isite,2,1) - (u_mat(iorb,iorb3,iorb2,iorb1,isite)* &
rho(iorb2,iorb3,isite,1,2))
end do
end do
end do
end do
end do
end subroutine set_hf_pot_soc
subroutine set_full_ham()
use param, only : ntot, nkpt, norb, nsite, ham_k, ham_ksoc, spinorb
use constants, only : nspin, cmplx_0
integer :: ikpt, ispin, ispin1, isite, isite1
if (.not.spinorb) then
!Sum kinetic part to the hamiltonian
ham_full = cmplx_0
do ikpt = 1, nkpt
do isite = 1, nsite
do isite1 = 1, nsite
ham_full((isite-1)*norb+1:isite*norb,(isite1-1)*norb+1:isite1*norb,1,ikpt) = ham_k(:,:,isite,isite1,ikpt,1)
ham_full((isite-1)*norb+1:isite*norb,(isite1-1)*norb+1:isite1*norb,2,ikpt) = ham_k(:,:,isite,isite1,ikpt,2)
end do
end do
end do
!Sum hf_potential
do ikpt = 1, nkpt
do isite = 1, nsite
ham_full((isite-1)*norb+1:isite*norb,(isite-1)*norb+1:isite*norb,1,ikpt) = &
ham_full((isite-1)*norb+1:isite*norb,(isite-1)*norb+1:isite*norb,1,ikpt) + hf_pot(:,:,isite,1)
ham_full((isite-1)*norb+1:isite*norb,(isite-1)*norb+1:isite*norb,2,ikpt) = &
ham_full((isite-1)*norb+1:isite*norb,(isite-1)*norb+1:isite*norb,2,ikpt) + hf_pot(:,:,isite,2)
end do
end do
else if (spinorb) then
!Sum kinetic part to the hamiltonian
ham_fullsoc = cmplx_0
do ikpt = 1, nkpt
do ispin = 1, nspin
do ispin1 = 1, nspin
do isite = 1, nsite
do isite1 = 1, nsite
ham_fullsoc((isite-1)*norb+1+(ispin-1)*norb*nsite:isite*norb+(ispin-1)*norb*nsite, &
(isite1-1)*norb+1+(ispin1-1)*norb*nsite:isite1*norb+(ispin1-1)*norb*nsite,ikpt) = &
ham_ksoc(:,:,isite,isite1,ikpt,ispin,ispin1)
end do
end do
end do
end do
end do
!Sum hf_potential
do ikpt = 1, nkpt
do ispin = 1, nspin
do ispin1 = 1, nspin
do isite = 1, nsite
ham_fullsoc((isite-1)*norb+1+(ispin-1)*norb*nsite:isite*norb+(ispin-1)*norb*nsite, &
(isite-1)*norb+1+(ispin1-1)*norb*nsite:isite*norb+(ispin1-1)*norb*nsite,ikpt) = &
ham_fullsoc((isite-1)*norb+1+(ispin-1)*norb*nsite:isite*norb+(ispin-1)*norb*nsite, &
(isite-1)*norb+1+(ispin1-1)*norb*nsite:isite*norb+(ispin1-1)*norb*nsite,ikpt) + &
hf_potsoc(:,:,isite,ispin,ispin1)
end do
end do
end do
end do
end if
end subroutine set_full_ham
end module hamilton