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Some important updates #4

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ee3f167
updated .eigval parser, increased number of maximum bands
GuiJanone Jul 31, 2025
62df4e0
z-direction for Sp
GuiJanone Dec 3, 2025
7ebb16e
printing z components
GuiJanone Feb 10, 2026
c247286
refactored xatu parser and input parser; added lorentzian broadening
GuiJanone Feb 19, 2026
8e3dd96
removed unused ints and arrays
GuiJanone Feb 20, 2026
e89de2d
fixed indexing of wannier parser
GuiJanone Feb 20, 2026
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362 changes: 229 additions & 133 deletions src/ome_ex.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -37,150 +37,167 @@ module ome_ex

contains
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine get_ome_ex(iflag_norder)
implicit none

!here
subroutine get_ome_ex(iflag_norder)
implicit none

integer iflag_norder
integer :: ibz
integer :: nn,nnp
integer :: nj
integer, intent(in) :: iflag_norder
integer :: ibz
integer :: nn, nnp
integer :: nj

! For k-resolved excitonic linear output
integer :: u_exk
logical :: do_write_exk
complex*16, allocatable :: vme_ex_k(:,:) ! (3, norb_ex_cut)

! auxiliary arrays used to evaluate ex-ome
dimension ek(npointstotal,nband_ex)
dimension xme_ex_band(npointstotal,3,nband_ex,nband_ex) ! only here! provisional
dimension vme_ex_band(npointstotal,3,nband_ex,nband_ex)
dimension berry_eigen_ex_band(npointstotal,3,nband_ex,nband_ex)
dimension gen_der_ex_band(npointstotal,3,3,nband_ex,nband_ex)
dimension shift_vector_ex_band(npointstotal,3,3,nband_ex,nband_ex)

real*8 :: ek
real*8 :: shift_vector_ex_band
complex*16 :: xme_ex_band
complex*16 :: vme_ex_band
complex*16 :: berry_eigen_ex_band
complex*16 :: gen_der_ex_band

!auxiliary arrays used to evaluate ex-ome
dimension ek(npointstotal,nband_ex)
dimension xme_ex_band(npointstotal,3,nband_ex,nband_ex) !only here! provisional
dimension vme_ex_band(npointstotal,3,nband_ex,nband_ex)
dimension berry_eigen_ex_band(npointstotal,3,nband_ex,nband_ex)
dimension gen_der_ex_band(npointstotal,3,3,nband_ex,nband_ex)
dimension shift_vector_ex_band(npointstotal,3,3,nband_ex,nband_ex)

real*8 :: ek
real*8 :: shift_vector_ex_band
complex*16 :: xme_ex_band
complex*16 vme_ex_band
complex*16 berry_eigen_ex_band
complex*16 gen_der_ex_band
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
write(*,*) '6. Entering ome_ex'

!read SP optical matrix elements from file
write(*,*) ' Reading optical matrix elements (sp)...'
if (iflag_norder.eq.1) then
vme_ex_band=0.0d0
ek=0.0d0
call read_ome_sp_linear(iflag_norder,npointstotal,nband_ex,vme_ex_band,ek)
write(*,*) '6. Entering ome_ex'

! Decide whether to write the k-resolved file:
! Only makes sense for linear (iflag_norder == 1)
do_write_exk = (iflag_norder .eq. 1)

! read SP optical matrix elements from file
write(*,*) ' Reading optical matrix elements (sp)...'
if (iflag_norder .eq. 1) then
vme_ex_band = 0.0d0
ek = 0.0d0
call read_ome_sp_linear(iflag_norder, npointstotal, nband_ex, vme_ex_band, ek)
end if

if (iflag_norder .eq. 2) then
ek = 0.0d0
vme_ex_band = 0.0d0
berry_eigen_ex_band = 0.0d0
gen_der_ex_band = 0.0d0
shift_vector_ex_band = 0.0d0
call read_ome_sp_nonlinear(iflag_norder, npointstotal, nband_ex, berry_eigen_ex_band, &
gen_der_ex_band, shift_vector_ex_band, vme_ex_band, ek)

! Provisional (19/07/2025): we evaluate here xme_ex_band at a given k-point
xme_ex_band = 0.0d0
call get_ome_sp_xme_ex_band(ek, vme_ex_band, xme_ex_band)
end if

! allocate arrays for ex-ome
! linear conductivity
if (iflag_norder .eq. 1 .or. iflag_norder .eq. 2) then
allocate(vme_ex(3, norb_ex_cut))
allocate(xme_ex(3, norb_ex_cut))
vme_ex = 0.0d0
xme_ex = 0.0d0
end if

! allocate k-resolved buffer + open file (linear only)
if (do_write_exk) then
allocate(vme_ex_k(3, norb_ex_cut))
vme_ex_k = 0.0d0
u_exk = 77
call write_ome_ex_linear_kresolved_init(u_exk, material_name, norb_ex_cut)
end if

! second order ones
if (iflag_norder .eq. 2) then
allocate(qme_ex_inter1(3, norb_ex_cut, norb_ex_cut))
allocate(qme_ex_inter2(3, norb_ex_cut, norb_ex_cut))
allocate(qme_ex_inter(3, norb_ex_cut, norb_ex_cut))
allocate(yme_ex_inter1(3, norb_ex_cut, norb_ex_cut))
allocate(yme_ex_inter2(3, norb_ex_cut, norb_ex_cut))
allocate(yme_ex_inter(3, norb_ex_cut, norb_ex_cut))
allocate(xme_ex_inter(3, norb_ex_cut, norb_ex_cut))
allocate(vme_ex_inter1(3, norb_ex_cut, norb_ex_cut))
allocate(vme_ex_inter2(3, norb_ex_cut, norb_ex_cut))
allocate(vme_ex_inter(3, norb_ex_cut, norb_ex_cut))

qme_ex_inter1 = 0.0d0
qme_ex_inter2 = 0.0d0
qme_ex_inter = 0.0d0
yme_ex_inter1 = 0.0d0
yme_ex_inter2 = 0.0d0
yme_ex_inter = 0.0d0
xme_ex_inter = 0.0d0
vme_ex_inter1 = 0.0d0
vme_ex_inter2 = 0.0d0
vme_ex_inter = 0.0d0

! allocate and get derivative of exciton envelope function with respect to k
allocate(fk_ex_der(3, norb_ex, norb_ex_cut))
call get_fk_ex_der_k()
end if

if (iflag_norder .eq. 1) then
write(*,*) ' Evaluating excitonic optical matrix elements for linear conductivity...'
end if
if (iflag_norder .eq. 2) then
write(*,*) ' Evaluating excitonic optical matrix elements for nonlinear conductivity...'
end if

! k-space integration of excitonic optical matrix elements
do ibz = 1, npointstotal
write(*,*) ' Optical matrix elements (ex): k-point', ibz, '/', npointstotal

! Fill V_{0N} and X_{0N} (summed over k) for linear conductivity
if (iflag_norder .eq. 1 .or. iflag_norder .eq. 2) then
call get_ome_gs_ex_sum_k(ibz, ek, xme_ex_band, vme_ex_band)
end if

if (iflag_norder.eq.2) then
ek=0.0d0
vme_ex_band=0.0d0
berry_eigen_ex_band=0.0d0
gen_der_ex_band=0.0d0
shift_vector_ex_band=0.0d0
call read_ome_sp_nonlinear(iflag_norder,npointstotal,nband_ex,berry_eigen_ex_band, &
gen_der_ex_band,shift_vector_ex_band,vme_ex_band,ek)


!Provisional (19/07/2025): we evaluate hete xme_ex_band at a given k-point
!Better to implement in ome_sp later
xme_ex_band=0.0d0
call get_ome_sp_xme_ex_band(ek,vme_ex_band,xme_ex_band)
end if

!allocate arrays for ex-ome
!linear conductivity
if (iflag_norder.eq.1 .or. iflag_norder.eq.2) then
allocate(vme_ex(3,norb_ex_cut))
allocate(xme_ex(3,norb_ex_cut))
vme_ex=0.0d0
xme_ex=0.0d0
end if
!second order ones
if (iflag_norder.eq.2) then
allocate(qme_ex_inter1(3,norb_ex_cut,norb_ex_cut))
allocate(qme_ex_inter2(3,norb_ex_cut,norb_ex_cut))
allocate(qme_ex_inter(3,norb_ex_cut,norb_ex_cut))
allocate(yme_ex_inter1(3,norb_ex_cut,norb_ex_cut))
allocate(yme_ex_inter2(3,norb_ex_cut,norb_ex_cut))
allocate(yme_ex_inter(3,norb_ex_cut,norb_ex_cut))
allocate(xme_ex_inter(3,norb_ex_cut,norb_ex_cut))
allocate(vme_ex_inter1(3,norb_ex_cut,norb_ex_cut))
allocate(vme_ex_inter2(3,norb_ex_cut,norb_ex_cut))
allocate(vme_ex_inter(3,norb_ex_cut,norb_ex_cut))
qme_ex_inter1=0.0d0
qme_ex_inter2=0.0d0
qme_ex_inter=0.0d0
yme_ex_inter1=0.0d0
yme_ex_inter2=0.0d0
yme_ex_inter=0.0d0
xme_ex_inter=0.0d0
vme_ex_inter1=0.0d0
vme_ex_inter2=0.0d0
vme_ex_inter=0.0d0
!allocate and getderivative of exciton envelope function with respect to k
allocate (fk_ex_der(3,norb_ex,norb_ex_cut))
!get exciton envelope function derivative with respect to k
call get_fk_ex_der_k() !get derivative of exciton envelope function with respect to k
end if

if (iflag_norder.eq.1) then
write(*,*) ' Evaluating excitonic optical matrix elements for linear conductivity...'
! Also write k-resolved contribution for linear case:
if (do_write_exk) then
call get_ome_gs_ex_kresolved(ibz, ek, vme_ex_band, vme_ex_k)
call write_ome_ex_linear_kresolved_point(u_exk, rkxvector(ibz), rkyvector(ibz), rkzvector(ibz), &
norb_ex_cut, vme_ex_k)
end if
if (iflag_norder.eq.2) then
write(*,*) ' Evaluating excitonic optical matrix elements for nonlinear conductivity...'
end if

!k-space integration of excitonic optical marix elements
do ibz=1,npointstotal
write(*,*) ' Optical matrix elements (ex): k-point',ibz,'/',npointstotal
!fill V_{0N} and X_{0N} for linear conductivity
if (iflag_norder.eq.1 .or. iflag_norder.eq.2) then
call get_ome_gs_ex_sum_k(ibz,ek,xme_ex_band,vme_ex_band) !sum over k points
end if
if (iflag_norder.eq.2) then
!fill Q_{NN'} (1,2), Y_{NN'} (1,2) and V_{NN'} (1,2)
call get_ome_inter_ex_sum_k(ibz,ek,xme_ex_band,vme_ex_band,berry_eigen_ex_band) !sum over k points
end if
end do

if (iflag_norder.eq.2) then
!Sum all terms together for matrix elements
!fill Q_{NN'} (total), Y_{NN'} (total), X_{NN'} (total) and V_{NN'} (total)
do nn=1,norb_ex_cut
do nnp=1,norb_ex_cut
do nj=1,3
qme_ex_inter(nj,nn,nnp)=qme_ex_inter1(nj,nn,nnp)+qme_ex_inter2(nj,nn,nnp)
yme_ex_inter(nj,nn,nnp)=yme_ex_inter1(nj,nn,nnp)+yme_ex_inter2(nj,nn,nnp)
xme_ex_inter(nj,nn,nnp)=yme_ex_inter(nj,nn,nnp)+qme_ex_inter(nj,nn,nnp)
vme_ex_inter(nj,nn,nnp)=vme_ex_inter1(nj,nn,nnp)+vme_ex_inter2(nj,nn,nnp)
end do
end do
end do

!do nn=1,10
!write(*,*) nn,e_ex(nn)*27.211386,qme_ex_inter(1,nn,nn),qme_ex_inter1(1,nn,nn),qme_ex_inter2(1,nn,nn)
!end do
!pause
if (iflag_norder .eq. 2) then
call get_ome_inter_ex_sum_k(ibz, ek, xme_ex_band, vme_ex_band, berry_eigen_ex_band)
end if
end do

if (do_write_exk) then
call write_ome_ex_linear_kresolved_close(u_exk)
deallocate(vme_ex_k)
write(*,*) ' k-resolved linear excitonic matrix elements written (omeexk)'
end if

if (iflag_norder .eq. 2) then
! Sum all terms together for matrix elements (N,N')
do nn = 1, norb_ex_cut
do nnp = 1, norb_ex_cut
do nj = 1, 3
qme_ex_inter(nj, nn, nnp) = qme_ex_inter1(nj, nn, nnp) + qme_ex_inter2(nj, nn, nnp)
yme_ex_inter(nj, nn, nnp) = yme_ex_inter1(nj, nn, nnp) + yme_ex_inter2(nj, nn, nnp)
xme_ex_inter(nj, nn, nnp) = yme_ex_inter(nj, nn, nnp) + qme_ex_inter(nj, nn, nnp)
vme_ex_inter(nj, nn, nnp) = vme_ex_inter1(nj, nn, nnp) + vme_ex_inter2(nj, nn, nnp)
end do
end do
end do
end if

!do ibz=1,npointstotal
!write(*,*) ibz,fk_ex(ibz,1),fk_ex_der(1,ibz,1)
!end do
write(*,*) ' Optical matrix elements (ex) have been evaluated'

!do nn=1,norb_ex_cut
!write(*,*) nn,abs(qme_ex_inter1(1,1,nn)),abs(qme_ex_inter2(1,1,nn))
!end do
!pause
! writing excitonic optical matrix elements (summed over k)
if (iflag_norder .eq. 1) then
call write_ome_ex_linear(vme_ex)
end if
write(*,*) ' Optical matrix elements (ex, N -> GS) have been written in file'
write(*,*) ' Optical matrix elements (ex, N -> N^prime) will not be printed in this version'

write(*,*) ' Optical matrix elements (ex) have been evaluated'
!writing excitonic optical matrix elements
if (iflag_norder.eq.1) then
call write_ome_ex_linear(vme_ex)
end if
write(*,*) ' Optical matrix elements (ex, N -> GS) have been written in file'
write(*,*) ' Optical matrix elements (ex, N -> N^prime) will not be printed in this version'
end subroutine get_ome_ex
end subroutine get_ome_ex

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine get_ome_sp_xme_ex_band(ek,vme_ex_band,xme_ex_band)
Expand Down Expand Up @@ -251,6 +268,41 @@ subroutine get_ome_gs_ex_sum_k(ibz,ek,xme_ex_band,vme_ex_band)
end do
end subroutine get_ome_gs_ex_sum_k

!-----------------------------------------------------------------
! Compute k-resolved contribution to V_{0N} for a single k-point
! This fills vme_ex_k(:,nn) with the contributions coming from
! the given k-point `ibz`, using the same index mapping as
! get_ome_gs_ex_sum_k but without summing over k-points.
!-----------------------------------------------------------------
subroutine get_ome_gs_ex_kresolved(ibz,ek,vme_ex_band,vme_ex_k)
implicit none
integer :: ibz

integer :: nn,ic,iv,nj
integer :: i_ex_nn

dimension ek(npointstotal,nband_ex)
dimension vme_ex_band(npointstotal,3,nband_ex,nband_ex)
complex*16 :: vme_ex_band
complex*16 :: vme_ex_k(3,norb_ex_cut)
real*8 :: ek

! initialize
vme_ex_k = 0.0d0

do nn = 1, norb_ex_cut
do ic = 1, nc_ex
do iv = 1, nv_ex
call get_ex_index_first(nf, nv_ex, nc_ex, 0, ibz, i_ex_nn, ic, iv)
do nj = 1, 3
vme_ex_k(nj, nn) = vme_ex_k(nj, nn) + fk_ex(i_ex_nn, nn) * vme_ex_band(ibz, nj, iv, nv_ex+ic)
end do
end do
end do
end do

end subroutine get_ome_gs_ex_kresolved

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine get_ome_inter_ex_sum_k(ibz,ek,xme_ex_band,vme_ex_band,berry_eigen_ex_band)
implicit none
Expand Down Expand Up @@ -361,6 +413,47 @@ subroutine write_ome_ex_linear(vme_ex)
end subroutine write_ome_ex_linear
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

subroutine write_ome_ex_linear_kresolved_init(unitno, material_name, norb_ex_cut)
implicit none
integer, intent(in) :: unitno, norb_ex_cut
character(len=*), intent(in) :: material_name

open(unitno, file='ome_linear_ex_k_'//trim(material_name)//'.omeexk', status='replace')
! Simple header:
! line 1: tag
! line 2: norb_ex_cut
write(unitno,*) 1
write(unitno,*) norb_ex_cut
end subroutine write_ome_ex_linear_kresolved_init


subroutine write_ome_ex_linear_kresolved_point(unitno, kx, ky, kz, norb_ex_cut, vme_ex_k)
implicit none
integer, intent(in) :: unitno, norb_ex_cut
real*8, intent(in) :: kx, ky, kz
complex*16, intent(in) :: vme_ex_k(3, norb_ex_cut)

integer :: nn
! For each k-point:
! line: kx ky kz
! then norb_ex_cut lines:
! nn Re(Vx) Im(Vx) Re(Vy) Im(Vy) Re(Vz) Im(Vz)
write(unitno,*) kx, ky, kz
do nn = 1, norb_ex_cut
write(unitno,*) nn, dble(vme_ex_k(1,nn)), dimag(vme_ex_k(1,nn)), &
dble(vme_ex_k(2,nn)), dimag(vme_ex_k(2,nn)), &
dble(vme_ex_k(3,nn)), dimag(vme_ex_k(3,nn))
end do
end subroutine write_ome_ex_linear_kresolved_point


subroutine write_ome_ex_linear_kresolved_close(unitno)
implicit none
integer, intent(in) :: unitno
close(unitno)
end subroutine write_ome_ex_linear_kresolved_close


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine read_ome_sp_linear(iflag_norder,npointstotal,nband_ex,vme_ex_band,ek)
implicit none
Expand Down Expand Up @@ -450,4 +543,7 @@ subroutine read_ome_sp_nonlinear(iflag_norder,npointstotal,nband_ex,berry_eigen_

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
end subroutine read_ome_sp_nonlinear



end module ome_ex
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