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lapwcoeff.f90
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lapwcoeff.f90
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!subroutine gap2_set_lapwcoef(alm,blm,clm, kl, gindex, indgk, abcelo, rmt, pos, mult, umt, &
! & rotloc, trotij, Vol, iop, ifrot, k2cartes, nLO_at, nlo, lapw, nLOmax, nat, nvk, nt, ngk, ng, ndf, lomax, nloat)
subroutine gap2_set_lapwcoef(alm,blm,clm, kl, indgk, iop, ifrot, nvk, &
& gindex, abcelo, rmt, pos, mult, umt, rotloc, trotij, Vol, k2cartes, nLO_at, nlo, lapw, nLOmax, nat, nt, ngk, ng, ndf, lomax, nloat)
! This subroutine calculates the coefficients Alm, Blm and Clm of the
!augmentation for LAPW wave functions, according to the formulas:
!
!\begin{subequations}
!\begin{align}
!A^{\alpha}_{lm}(\vec{k}+\vec{G})=&\frac{4\pi}{\sqrt{\Omega}}R_{MT_{\alpha}}^2 %
! i^l Y^*_{lm}(\hat{k+G})e^{i(\vec{k}+\vec{G})\cdot\vec{r}_{\alpha}}a_l \\
!B^{\alpha}_{lm}(\vec{k}+\vec{G})=&\frac{4\pi}{\sqrt{\Omega}}R_{MT_{\alpha}}^2 %
! i^l Y^*_{lm}(\hat{k+G})e^{i(\vec{k}+\vec{G})\cdot\vec{r}_{\alpha}}b_l \\
!C^{\alpha}_{lm}(\vec{k}+\vec{G})=&\frac{4\pi}{\sqrt{\Omega}}R_{MT_{\alpha}}^2 %
! i^l Y^*_{lm}(\hat{k+G})e^{i(\vec{k}+\vec{G})\cdot\vec{r}_{\alpha}}c_l
!\end{align}
!\end{subequations}
!use bands, only: nv
!use eigenvec, only: alm,blm,clm
!use kpoints, only: idvk, klist, kpirind
!use lapwlo, only: nt,lapw,nlo_tot,abcelo,umt,lmax,lomax,nlo_at,nlomax
!use struk, only: mult, pos, rmt, vi, nat,rotij,rotloc
!use recipvec, only: gindex, indgk, rk
!use task, only: casename
! !INPUT PARAMETERS:
implicit none
complex*16, intent(out) :: alm(ngk,nt*nt,ndf)
complex*16, intent(out) :: blm(ngk,nt*nt,ndf)
complex*16, intent(out) :: clm(ngk,nLOmax,nt*nt,ndf)
!
real(8), intent(in) :: kl(3) ! k-point in semi-cartesian form
integer, intent(in) :: gindex(ng,3) ! all G-points
integer, intent(in) :: indgk(ngk)
real(8), intent(in) :: rmt(nat)
real(8), intent(in) :: umt(nat,nt,5) ! umt[iat,lmax,:]=[p,pe,dp,dpe,pei]
integer, intent(in) :: iop ! =1 --- alfa, 2 --- alfap
logical, intent(in) :: ifrot ! true if local rotations are taken into account
real(8), intent(in) :: k2cartes(3,3)
integer, intent(in) :: mult(nat)
real(8), intent(in) :: abcelo(nat,lomax+1,nloat,3)
real(8), intent(in) :: Vol, pos(3,ndf)
real(8), intent(in) :: rotloc(nat,3,3)
real(8), intent(in) :: trotij(ndf,3,3)
integer, intent(in) :: nLO_at(lomax+1,nat), nlo(lomax+1,nat), lapw(nt,nat)
integer, intent(in) :: nat, nvk, nt, ngk, ng, ndf, nLOmax, lomax, nloat
!
real(8), allocatable :: al(:,:,:) ! coefficient al(kn) for atom i
real(8), allocatable :: bl(:,:,:) ! coefficient bl(kn) for atom i
real(8), allocatable :: kpg(:,:)
complex*16, allocatable :: yl(:,:) ! temporary storage of spherical harmonics for local orbitals
complex*16, allocatable :: phs(:)
!
real(8), parameter :: pi = 3.14159265358979d0
complex*16, parameter :: imag = (0.0d+0,1.0d+0) ! Imaginary unit.
complex*16, parameter :: czero = 0.0d+0 ! complex zero.
!
integer :: n, ig, iat, l,m, idf, ieq, ilm, jlo,ilo0, i1, i2, lmax
integer :: igvec(3), iGc(3)
real(8) :: rk(ngk)
real(8) :: rkn, rmt2, rhoatm, arg, p, pe, dp, dpe
real(8) :: dfj(0:nt-1), fj(0:nt-1), Gc(3), kcar(3)
real(8) :: vec(3), rotv1(3), rotv2(3)
real(8) :: alo,blo,clo,two_pi
complex*16:: cil, comc, cil_rhoatm
logical, parameter :: ldbg=.false.
!
external lohns
external sphbes
external ylm
lmax = nt-1
two_pi = 2.0d+0*pi
if(ldbg) write(6,*) "------------ start set_lapwcoef --------"
! change k-point to cartesian coordinates
kcar = matmul(k2cartes, kl) ! This is just 2pi/a*Identity for orhogonal systems
!
allocate( al(nvk,0:nt,nat), bl(nvk,0:nt,nat) )
allocate( yl((nt+1)*(nt+1),ngk) )
allocate( phs(ngk), kpg(1:3,1:ngk) )
al=0.d0
bl=0.d0
yl=0.d0
phs=0.d0
kpg(1:3,1:ngk) = 0.0d0
!write(6,'(A,3F12.7,1x,A,3F12.7)') 'kvec=', kcar(:), 'kl=', kl(:)
rk(1:ngk) = 0.0d0
do ig=1,ngk
iGc = gindex(indgk(ig)+1,:)
Gc = matmul(k2cartes,iGc) ! This is just 2pi/a*Idenity for orthogonal systems
kpg(:,ig) = kcar + Gc
rk(ig) = sqrt( sum(kpg(1:3,ig)**2) )
!write(6,'(A,I3,1x,A,3I3,1x,A,3F12.7,1x,A,F10.7)') 'ig=', ig, 'iG=', iGc(:), 'G=', Gc(:), '|k+G|=', rk(ig)
enddo
do n = 1,nvk
rkn = rk(n)
do iat = 1, nat
rmt2 = rmt(iat)**2
call sphbes(nt-1,rmt(iat)*rkn,fj,dfj)
do l = 0,lmax
p = umt(iat,l+1,1) ! p
pe = umt(iat,l+1,2) ! pe
dp = umt(iat,l+1,3) ! dp
dpe = umt(iat,l+1,4) ! dpe
if ( lapw(l+1,iat) == 1) then
al(n,l,iat) = rkn*dfj(l)*pe - fj(l)*dpe
bl(n,l,iat) = fj(l)*dp - rkn*dfj(l)*p
else
al(n,l,iat) = fj(l)/p/rmt2
bl(n,l,iat) = 0.d0
endif
!if (ldbg) write(6,'(A,I4,1x,A,I2,1x,A,I3,1x,A,F16.8,1x,A,F16.8,1x,A,2F16.8)') 'n=', n, 'iat=', iat, 'l=', l, 'al=', al(n,l,iat), 'bl=', bl(n,l,iat), 'fj=', fj, dfj
!if (ldbg) write(6,'(A,I4,1x,A,I2,1x)') 'n=', n, 'iat=', iat
!if (ldbg) write(6,'(A,I4,1x,A,I2,1x,A,I3,1x)') 'n=', n, 'iat=', iat, 'l=', l
!if (ldbg) write(6,'(A,I4,1x,A,I2,1x,A,I3,1x,A,F16.8)') 'n=', n, 'iat=', iat, 'l=', l, 'al=', al(n,l,iat)
!if (ldbg) write(6,'(A,I4,1x,A,I2,1x,A,I3,1x,A,F16.8,1x,A,F16.8,1x)') 'n=', n, 'iat=', iat, 'l=', l, 'al=', al(n,l,iat), 'bl=', bl(n,l,iat)
if (ldbg) write(6,'(A,I4,1x,A,I2,1x,A,I3,1x,A,F16.8,1x,A,F16.8,1x,A)') 'n=', n, 'iat=', iat, 'l=', l, 'al=', al(n,l,iat), 'bl=', bl(n,l,iat), 'fj='
!if (ldbg) write(6,'(A,I4,1x,A,I2,1x,A,I3,1x,A,F16.8,1x,A,F16.8,1x,A,F16.8)') 'n=', n, 'iat=', iat, 'l=', l, 'al=', al(n,l,iat), 'bl=', bl(n,l,iat), 'fj=', fj
!if (ldbg) write(6,'(A,I4,1x,A,I2,1x,A,I3,1x,A,F16.8,1x,A,F16.8,1x,A,8F16.8)') 'n=', n, 'iat=', iat, 'l=', l, 'al=', al(n,l,iat), 'bl=', bl(n,l,iat), 'fj=', fj(:4), dfj(:4)
enddo
enddo
enddo
if (ldbg) then
print *, 'kvec=', kl
print *, 'pos=', pos
idf = 0
do iat = 1, nat
print *, 'rotloc=', rotloc(iat,:,:)
do ieq = 1, mult(iat)
idf = idf + 1
print *, 'rotij =', transpose(trotij(idf,:,:))
end do
end do
end if
alm=0.d0
blm=0.d0
clm=0.d0
idf = 0
do iat = 1, nat
rhoatm = 4.0d+0*pi*sqrt(1.d0/Vol)*rmt(iat)*rmt(iat)
do ieq = 1, mult(iat)
idf = idf + 1
do ig = 1, ngk
igvec(1:3) = gindex(indgk(ig)+1,:) ! because this k-point is not necessary k-irr, we need to resort G's. igvec is the correct G at index ig
arg = two_pi * dot_product(igvec(:)+kl(:), pos(:,idf)) ! 2*pi*(G+k)*R_pos
phs(ig) = cmplx(dcos(arg),dsin(arg),8) ! e^(i*2*pi*(G+k)*R_pos)
vec(1:3) = kpg(1:3,ig) ! (k+G) in cartesian coordinates
if (ifrot) then
rotv1 = matmul(vec,trotij(idf,:,:)) ! (k2cartes*(k+G))*trotij
rotv2 = matmul(rotloc(iat,:,:), rotv1) ! rotloc*((k2cartes*(k+G))*trotij)
call ylm(yl(1,ig),rotv2,nt) ! Ylm(rotloc*(k+G)*trotij)
else
call ylm(yl(1,ig),vec,nt)
endif
if (ldbg) write(6,'(3I3,1x,F12.8,3x,2F12.8,3x,3F12.8,3x,6F10.6)') igvec(:), arg/two_pi, phs(ig), kpg(:,ig), yl(:3,ig)
enddo
cil = (1.0d+0,0.0d+0)
ilm = 0
do l = 0, lmax
cil_rhoatm = cil * rhoatm
do m = -l, l
ilm = ilm + 1
do ig = 1, nvk
comc = cil_rhoatm * phs(ig) * conjg(yl(ilm,ig))
if (iop.ne.1) comc = conjg(comc)
alm(ig,ilm,idf) = al(ig,l,iat) * comc
blm(ig,ilm,idf) = bl(ig,l,iat) * comc
!write(6,'(A,i6,A,i6,A,I6,A,f12.6,2f12.6)') 'alm(iG=', ig,',ilm=', ilm,',idf=', idf,')=', alm(ig,ilm,idf)
enddo ! ig
do ig = nvk+1,ngk ! over nlo_tot
alm(ig,ilm,idf) = 0.d0
blm(ig,ilm,idf) = 0.d0
if (nLOmax > 0 .and. l<=lomax) clm(ig,:,ilm,idf) = 0.d0
enddo ! ig
if( l > lomax) cycle
ilo0 = lapw(l+1,iat)
do jlo = lapw(l+1,iat), nLO_at(l+1,iat)
call lohns (i1,i2, iat,l,jlo-ilo0+1, mult,nlo,lomax,nat)
alo = abcelo(iat,l+1,jlo+1,1)
blo = abcelo(iat,l+1,jlo+1,2)
clo = abcelo(iat,l+1,jlo+1,3)
if(ldbg) then
write(6,'(A,I2,1x,A,I2,1x,A,I2,1x,A,I2,1x,A,F10.6,1x,A,F10.6,1x,A,F10.6,1x)') 'iat=', iat, 'l=', l,&
& 'ilm=', ilm,'jlo=', jlo, 'alo=', alo, 'blo=', blo, 'clo=', clo
endif
do ig = nvk+i1,nvk+i2
comc = cil_rhoatm * phs(ig) * conjg(yl(ilm,ig))
if(iop.ne.1) comc = conjg(comc)
alm(ig,ilm,idf) = alo * comc
blm(ig,ilm,idf) = blo * comc
if(jlo >= 1) clm(ig,jlo,ilm,idf) = clo * comc
if (ldbg) then
if(jlo.eq.0) then
write(6,'(A,i6,i6,f12.6,f12.6,f12.6,f12.6,f12.6,f12.6,f12.6)') 'a,b', ig,ilm,alm(ig,ilm,idf),&
& blm(ig,ilm,idf)
else
write(6,'(A,i6,i6,f12.6,f12.6,f12.6,f12.6,f12.6,f12.6,f12.6)') 'abc', ig,ilm,alm(ig,ilm,idf),&
& blm(ig,ilm,idf),clm(ig,jlo,ilm,idf)
endif
endif
enddo ! ig
enddo ! jlo
enddo ! m
cil = cil*imag
enddo ! l
enddo ! ieq
enddo !iat
deallocate(al,bl,yl,phs,kpg)
!write(6,*) 'almblm', 'kl=', kl
!do idf=1,ndf
! do ig=1,ngk
! do ilm=1,(lmax+1)**2
! write(6,'(A,I2,1x,A,I2,1x,A,I3,1x,A,I3,1x,A,2F14.9,1x,A,2F14.9)') 'irk=', 0, 'idf=', idf, 'i=', ig, 'j=', ilm, 'alm=', alm(ig,ilm,idf), 'blm=', blm(ig,ilm,idf)
! end do
! end do
!enddo
return
end subroutine gap2_set_lapwcoef
subroutine dmft1_set_lapwcoef(alm,blm,clm, debug, iop, ifrot, kl, kirr,timat_ik,tau_ik, indgkirr, nvk, gindex, abcelo, rmt, pos, mult, umt, &
& rotloc, rotij, tauij, Vol, k2cartes, nLO_at, nlo, lapw, nLOmax, &
& nat, nt, ngk, ng, ndf, lomax, nloat)
! timat_ik should be transposed of what we have in Python
!
! This subroutine calculates the coefficients Alm, Blm and Clm of the
!augmentation for LAPW wave functions, according to the formulas:
!
!\begin{subequations}
!\begin{align}
!A^{\alpha}_{lm}(\vec{k}+\vec{G})=&\frac{4\pi}{\sqrt{\Omega}}R_{MT_{\alpha}}^2 %
! i^l Y^*_{lm}(\hat{k+G})e^{i(\vec{k}+\vec{G})\cdot\vec{r}_{\alpha}}a_l \\
!B^{\alpha}_{lm}(\vec{k}+\vec{G})=&\frac{4\pi}{\sqrt{\Omega}}R_{MT_{\alpha}}^2 %
! i^l Y^*_{lm}(\hat{k+G})e^{i(\vec{k}+\vec{G})\cdot\vec{r}_{\alpha}}b_l \\
!C^{\alpha}_{lm}(\vec{k}+\vec{G})=&\frac{4\pi}{\sqrt{\Omega}}R_{MT_{\alpha}}^2 %
! i^l Y^*_{lm}(\hat{k+G})e^{i(\vec{k}+\vec{G})\cdot\vec{r}_{\alpha}}c_l
!\end{align}
!\end{subequations}
!use bands, only: nv
!use eigenvec, only: alm,blm,clm
!use kpoints, only: idvk, klist, kpirind
!use lapwlo, only: nt,lapw,nlo_tot,abcelo,umt,lmax,lomax,nlo_at,nlomax
!use struk, only: mult, pos, rmt, vi, nat,rotij,rotloc
!use recipvec, only: gindex, indgk, rk
!use task, only: casename
! !INPUT PARAMETERS:
implicit none
complex*16, intent(out) :: alm(ngk,nt*nt,ndf)
complex*16, intent(out) :: blm(ngk,nt*nt,ndf)
complex*16, intent(out) :: clm(ngk,nLOmax,nt*nt,ndf)
!
real(8), intent(in) :: kl(3), kirr(3) ! irreducible k-point in semi-cartesian form and the corresponding irreducible point
integer, intent(in) :: gindex(ng,3) ! all G-points
integer, intent(in) :: indgkirr(ngk)
real(8), intent(in) :: rmt(nat)
real(8), intent(in) :: umt(nat,nt,5) ! umt[iat,lmax,:]=[p,pe,dp,dpe,pei]
integer, intent(in) :: iop ! =1 --- alfa, 2 --- alfap
logical, intent(in) :: ifrot, debug ! true if local rotations are taken into account
real(8), intent(in) :: k2cartes(3,3)
integer, intent(in) :: mult(nat)
real(8), intent(in) :: abcelo(nat,lomax+1,nloat,3)
real(8), intent(in) :: Vol, pos(3,ndf)
real(8), intent(in) :: rotloc(nat,3,3)
real(8), intent(in) :: rotij(ndf,3,3)
integer, intent(in) :: nLO_at(lomax+1,nat), nlo(lomax+1,nat), lapw(nt,nat)
integer, intent(in) :: timat_ik(3,3)
real(8), intent(in) :: tau_ik(3), tauij(ndf,3)
integer, intent(in) :: nat, nvk, nt, ngk, ng, ndf, nLOmax, lomax, nloat
!
real(8), allocatable :: al(:,:,:) ! coefficient al(kn) for atom i
real(8), allocatable :: bl(:,:,:) ! coefficient bl(kn) for atom i
complex*16, allocatable :: yl(:,:) ! temporary storage of spherical harmonics for local orbitals
complex*16, allocatable :: phs(:)
!
real(8), parameter :: pi = 3.14159265358979d0
complex*16, parameter :: imag = (0.0d+0,1.0d+0) ! Imaginary unit.
complex*16, parameter :: czero = 0.0d+0 ! complex zero.
!
integer :: n, ig, iat, l,m, idf, ieq, ilm, jlo,ilo0, i1, i2, lmax
integer :: igvec(3)!, iGc(3)
real(8) :: bk3(3), bkrot(3), pos_idf(3), rotloc_x_k2cartes(3,3), rotloc_x_k2cartes_x_rotij(3,3)!, rk(ngk)
real(8) :: rkn, rmt2, rhoatm, arg, p, pe, dp, dpe
real(8) :: dfj(0:nt-1), fj(0:nt-1)!, kcar(3), Gc(3)
real(8) :: vec(3)!, rotv1(3), rotv2(3)
real(8) :: alo,blo,clo,two_pi
complex*16:: cil, comc, cil_rhoatm
real(8) :: pos_first(3)
integer :: i,j
logical, parameter :: ldbg=.false.
!
external lohns
external sphbes
external ylm
lmax = nt-1
two_pi = 2.0d+0*pi
if(ldbg) write(6,*) "------------ start set_lapwcoef --------"
! change k-point to cartesian coordinates
!kcar = matmul(k2cartes, kl) ! This is just 2pi/a*Identity for orhogonal systems
!
allocate( al(nvk,0:nt,nat), bl(nvk,0:nt,nat) )
allocate( yl((nt+1)*(nt+1),ngk) )
allocate( phs(ngk) )
al=0.d0
bl=0.d0
yl=0.d0
phs=0.d0
do n = 1,nvk
vec(:) = matmul(k2cartes, gindex(indgkirr(n)+1,:) + kirr(:)) ! note: in orthogonal systems, k2cartes just adds correct length to b1,b2,b3, which transforms semi-cartesian momentums to cartesian momentums. Vector file and gindex contain semi-cartesian momentums.
rkn = sqrt( sum( vec(1:3)**2 ) )
do iat = 1, nat
rmt2 = rmt(iat)**2
call sphbes(nt-1,rmt(iat)*rkn,fj,dfj) ! calculating j_l(|G|r_MT)
do l = 0,lmax
p = umt(iat,l+1,1) ! p
pe = umt(iat,l+1,2) ! pe
dp = umt(iat,l+1,3) ! dp
dpe = umt(iat,l+1,4) ! dpe
if ( lapw(l+1,iat) == 1) then
al(n,l,iat) = rkn*dfj(l)*pe - fj(l)*dpe
bl(n,l,iat) = fj(l)*dp - rkn*dfj(l)*p
else
al(n,l,iat) = fj(l)/p/rmt2
bl(n,l,iat) = 0.d0
endif
!if (debug) write(6,'(A,I4,1x,A,I2,1x,A,I3,1x,A,F16.10,1x,A,F16.10,1x,A,2F16.10)') 'n=', n, 'iat=', iat, 'l=', l , 'al=', al(n,l,iat), 'bl=', bl(n,l,iat), 'fj=', fj(l), dfj(l)
enddo
enddo
enddo
alm=0.d0
blm=0.d0
clm=0.d0
idf = 0
!debug = .True.
if (debug) then
open(111, file='debugx.dat', status='unknown')
write(111,*) 'nvk=', nvk, 'ngk=', ngk
write(111,*) 'k2cartes=', ((k2cartes(i,j),j=1,3),i=1,3)
do iat = 1, nat
do ieq = 1, mult(iat)
idf = idf + 1
!rotij = transpose(trotij(idf,:,:))
write(111,*) 'rotij=', ((rotij(idf,i,j),j=1,3),i=1,3)
write(111,*) 'tauij=', (tauij(idf,j),j=1,3)
enddo
write(111,*) 'rotloc=', ((rotloc(iat,i,j),j=1,3),i=1,3)
enddo
write(111,*) 'timat=', ((timat_ik(i,j),j=1,3),i=1,3)
write(111,*) 'tauik=', (tau_ik(j),j=1,3)
do iat=1,nat
do l=0,lmax
write(111,'(A,I2,A,I2,A,F20.14,A,F20.14,A,F20.14,A,F20.14)') 'iat=', iat, ', l=', l, ', p=', umt(iat,l+1,1), ', pe=', umt(iat,l+1,2), ', dp=', umt(iat,l+1,3), ', dpe=', umt(iat,l+1,4)
enddo
enddo
endif
idf = 0
do iat = 1, nat
rhoatm = 4.0d+0*pi*sqrt(1.d0/Vol)*rmt(iat)*rmt(iat)
rotloc_x_k2cartes = matmul(rotloc(iat,:,:), k2cartes)
pos_first(:) = pos(:,idf+1)
do ieq = 1, mult(iat)
idf = idf + 1
!rotij = transpose(trotij(idf,:,:))
rotloc_x_k2cartes_x_rotij = matmul( rotloc_x_k2cartes, rotij(idf,:,:) )
pos_idf = matmul(pos_first, rotij(idf,:,:)) + tauij(idf,:) ! instead of pos(:,idf) we use an equivalent expression, up to a lattice vector. This will respect symmetry exactly.
do ig = 1, ngk
igvec(1:3) = gindex(indgkirr(ig)+1,:) ! this should also be index of G for irreducible cell, i.e., indgkirr
! note that : kl ~ dot_product(timat_ik, kirr) up to an reciprocal vector
bk3(:) = igvec(:)+kirr(:)
bkrot(:) = matmul(timat_ik, bk3(:) ) ! transforms to reducible k-point
! This is current version, which might have issues
arg = two_pi * dot_product( bkrot(:), pos_idf ) + two_pi * dot_product(tau_ik(:), bk3(:) )
! This is version identical to dmft1, which should work
!arg = two_pi*(dot_product(matmul(rotij(idf,:,:),bkrot(:)),pos_first) + dot_product(bkrot(:),tauij(idf,:)) + dot_product(tau_ik(:), bk3(:)))
phs(ig) = cmplx(dcos(arg),dsin(arg),8)
if (ifrot) then
vec = matmul(rotloc_x_k2cartes_x_rotij, bkrot ) ! k2cartes*(igvec+kl) == rotloc_x_k2cartes_x_rotij*timat_ik*(igvec+kirr)
call ylm(yl(1,ig),vec,nt)
else
vec(1:3) = matmul(k2cartes, igvec + kl) ! This is just 2pi/a*Idenity for orthogonal systems
call ylm(yl(1,ig),vec,nt)
endif
!if (debug) write(6,'(I4,1x,I4,1x,3I3,1x,F12.8,3x,2F12.8,3x,6F10.6)') ig, indgkirr(ig)+1, igvec(:), arg, phs(ig), yl(:3,ig)
enddo
cil = (1.0d+0,0.0d+0)
ilm = 0
do l = 0, lmax
cil_rhoatm = cil * rhoatm
do m = -l, l
ilm = ilm + 1
do ig = 1, nvk
!!!! Note: h_yl = phs(ig) * conjg(yl(ilm,ig))
!!!! Note: h_alyl = alm/cil_rhoatm = phs(ig) * conjg(yl(ilm,ig)) * al(ig,l,iat)
comc = cil_rhoatm * phs(ig) * conjg(yl(ilm,ig))
if (iop.ne.1) comc = conjg(comc)
alm(ig,ilm,idf) = al(ig,l,iat) * comc
blm(ig,ilm,idf) = bl(ig,l,iat) * comc
!if (debug) then
! write(6,'(A,i6,i6,f12.6,f12.6,f12.6,f12.6,f12.6,f12.6,f12.6)') 'a0b', ig,ilm,alm(ig,ilm,idf),blm(ig,ilm,idf)
!endif
if (debug) then
write(111,'(A,I2,A,I3,A,I4,A,2F12.7,A,F12.7,A,2F12.7)') 'idf=', idf, ', ilm=', ilm, ', iG=', ig, ', h_alyl=', alm(ig,ilm,idf)/cil_rhoatm, ', al=', al(ig,l,iat), ', h_yl=', (phs(ig) * conjg(yl(ilm,ig)))
endif
enddo ! ig
do ig = nvk+1,ngk ! over nlo_tot
alm(ig,ilm,idf) = 0.d0
blm(ig,ilm,idf) = 0.d0
if (nLOmax > 0 .and. l<=lomax) clm(ig,:,ilm,idf) = 0.d0
enddo ! ig
if( l > lomax) cycle
ilo0 = lapw(l+1,iat)
do jlo = lapw(l+1,iat), nLO_at(l+1,iat)
call lohns (i1,i2, iat,l,jlo-ilo0+1, mult,nlo,lomax,nat)
alo = abcelo(iat,l+1,jlo+1,1)
blo = abcelo(iat,l+1,jlo+1,2)
clo = abcelo(iat,l+1,jlo+1,3)
if(debug) then
write(111,'(A,I2,1x,A,I2,1x,A,I2,1x,A,I2,1x,A,F10.6,1x,A,F10.6,1x,A,F10.6,1x,A,I2,A,I2)') 'idf=', idf, 'l=', l,'ilm=', ilm,'jlo=', jlo, 'alo=', alo, 'blo=', blo, 'clo=', clo, ', i1=', i1, ', i2=', i2
do ig = nvk+i1,nvk+i2
write(111,'(A,I3,A,I3,A,I4,A,2F20.14,A,2F20.14)') 'idf=', idf, ', ilm=', ilm, ', iG=', ig, ', phase=', phs(ig), ', Ylm=', conjg(yl(ilm,ig))
enddo
endif
do ig = nvk+i1,nvk+i2
comc = cil_rhoatm * phs(ig) * conjg(yl(ilm,ig))
if(iop.ne.1) comc = conjg(comc)
alm(ig,ilm,idf) = alo * comc
blm(ig,ilm,idf) = blo * comc
if(jlo >= 1) clm(ig,jlo,ilm,idf) = clo * comc
!if (debug) then
! if(jlo.eq.0) then
! write(6,'(A,i6,i6,f12.6,f12.6,f12.6,f12.6,f12.6,f12.6,f12.6)') 'a,b', ig,ilm,alm(ig,ilm,idf),&
! & blm(ig,ilm,idf)
! else
! write(6,'(A,i6,i6,f12.6,f12.6,f12.6,f12.6,f12.6,f12.6,f12.6)') 'abc', ig,ilm,alm(ig,ilm,idf),&
! & blm(ig,ilm,idf),clm(ig,jlo,ilm,idf)
! endif
!endif
enddo ! ig
enddo ! jlo
enddo ! m
cil = cil*imag
enddo ! l
if (debug) then
do l=0,lomax
do m=-l,l
ilm=l*(l+1)+m+1
do ig=1,ngk
write(111,'(A,I2,A,I3,A,I4,A,2F18.12)') 'idf=', idf, ', ilm=', ilm, ', iG=', ig, ', alm=', alm(ig,ilm,idf)
enddo
enddo
enddo
endif
enddo ! ieq
enddo !iat
deallocate(al,bl,yl,phs)!,kpg)
if (debug) then
close(111)
endif
return
end subroutine dmft1_set_lapwcoef
subroutine lohns(i1,i2, iat,l0,jlo, mult,nlo,lomax,nat)
! lohns calculates indices as they appear in the Hamiltonian within lapw1 step.
! Can copy this routine from dmft/dftKS or src_lapw1
implicit none
integer, intent(out):: i1, i2
integer, intent(in) :: iat, l0
integer, intent(in) :: mult(nat)
integer, intent(in) :: nlo(lomax+1,nat), lomax, nat
integer :: i,l, jlo, jlo1
i2 = 1
! All indices from previous atoms
do i = 1, iat - 1
do l = 0, lomax
do jlo1 = 1,nlo(l+1,i)
i2 = i2 + (2*l+1)*mult(i)
enddo
enddo
enddo
! indices from this atom but only up to this l0
do l = 0, l0-1
do jlo1 = 1,nlo(l+1,iat)
i2 = i2 + (2*l+1)*mult(iat)
enddo
enddo
do jlo1 =1,jlo
i1 = i2
i2 = i2 + (2*l0+1)*mult(iat) ! Note that in dftKS and lapw1 this l0 is set to l, which should not make any difference
enddo
i2 = i2 - 1
return
end subroutine lohns