2023-07-28 14:14:35 +02:00
|
|
|
subroutine phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Omega,XpY,XmY)
|
2020-09-28 22:24:02 +02:00
|
|
|
|
|
|
|
! Print transition vectors for linear response calculation
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
include 'parameters.h'
|
|
|
|
|
|
|
|
! Input variables
|
|
|
|
|
2020-10-05 16:58:19 +02:00
|
|
|
integer,intent(in) :: ispin
|
2020-09-28 22:24:02 +02:00
|
|
|
integer,intent(in) :: nBas
|
|
|
|
integer,intent(in) :: nC(nspin)
|
|
|
|
integer,intent(in) :: nO(nspin)
|
|
|
|
integer,intent(in) :: nV(nspin)
|
|
|
|
integer,intent(in) :: nR(nspin)
|
|
|
|
integer,intent(in) :: nS(nspin)
|
2020-09-28 22:58:58 +02:00
|
|
|
integer,intent(in) :: nSa
|
|
|
|
integer,intent(in) :: nSb
|
2020-09-28 22:24:02 +02:00
|
|
|
integer,intent(in) :: nSt
|
2020-09-28 22:58:58 +02:00
|
|
|
double precision :: dipole_int_aa(nBas,nBas,ncart)
|
|
|
|
double precision :: dipole_int_bb(nBas,nBas,ncart)
|
2020-10-05 16:58:19 +02:00
|
|
|
double precision,intent(in) :: c(nBas,nBas,nspin)
|
|
|
|
double precision,intent(in) :: S(nBas,nBas)
|
2020-09-28 22:24:02 +02:00
|
|
|
double precision,intent(in) :: Omega(nSt)
|
|
|
|
double precision,intent(in) :: XpY(nSt,nSt)
|
|
|
|
double precision,intent(in) :: XmY(nSt,nSt)
|
|
|
|
|
|
|
|
! Local variables
|
|
|
|
|
2020-10-05 16:58:19 +02:00
|
|
|
integer :: ia,jb,j,b
|
2020-10-06 14:24:54 +02:00
|
|
|
integer :: maxS = 20
|
2020-09-28 22:24:02 +02:00
|
|
|
double precision,parameter :: thres_vec = 0.1d0
|
|
|
|
double precision,allocatable :: X(:)
|
|
|
|
double precision,allocatable :: Y(:)
|
|
|
|
double precision,allocatable :: os(:)
|
2020-10-05 16:58:19 +02:00
|
|
|
double precision,allocatable :: S2(:)
|
2020-09-28 22:24:02 +02:00
|
|
|
|
|
|
|
! Memory allocation
|
|
|
|
|
2020-10-05 16:58:19 +02:00
|
|
|
maxS = min(nSt,maxS)
|
|
|
|
allocate(X(nSt),Y(nSt),os(maxS),S2(maxS))
|
2020-09-28 22:24:02 +02:00
|
|
|
|
2020-10-04 14:22:38 +02:00
|
|
|
! Compute oscillator strengths
|
2020-09-30 09:59:18 +02:00
|
|
|
|
2020-10-04 14:22:38 +02:00
|
|
|
os(:) = 0d0
|
2023-07-28 14:14:35 +02:00
|
|
|
if(ispin == 1) call phULR_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,maxS, &
|
|
|
|
dipole_int_aa,dipole_int_bb,Omega,XpY,XmY,os)
|
2020-09-30 09:59:18 +02:00
|
|
|
|
2020-10-05 16:58:19 +02:00
|
|
|
! Compute <S**2>
|
2020-09-28 22:24:02 +02:00
|
|
|
|
2023-07-27 11:38:38 +02:00
|
|
|
call S2_expval(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,maxS,c,S,Omega,XpY,XmY,S2)
|
2020-09-28 22:24:02 +02:00
|
|
|
|
2020-10-05 16:58:19 +02:00
|
|
|
! Print details about spin-conserved excitations
|
2020-09-28 22:24:02 +02:00
|
|
|
|
2020-10-05 16:58:19 +02:00
|
|
|
if(ispin == 1) then
|
|
|
|
|
|
|
|
do ia=1,maxS
|
2020-10-03 22:16:38 +02:00
|
|
|
|
2020-10-05 16:58:19 +02:00
|
|
|
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
|
|
|
|
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
|
2020-09-28 22:24:02 +02:00
|
|
|
|
2020-10-05 16:58:19 +02:00
|
|
|
print*,'-------------------------------------------------------------'
|
|
|
|
write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A11,F6.4)') &
|
|
|
|
' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' f = ',os(ia),' <S**2> = ',S2(ia)
|
|
|
|
print*,'-------------------------------------------------------------'
|
|
|
|
|
|
|
|
! Spin-up transitions
|
|
|
|
|
|
|
|
jb = 0
|
|
|
|
do j=nC(1)+1,nO(1)
|
|
|
|
do b=nO(1)+1,nBas-nR(1)
|
|
|
|
jb = jb + 1
|
|
|
|
if(abs(X(jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A -> ',b,'A = ',X(jb)
|
|
|
|
end do
|
2020-09-28 22:24:02 +02:00
|
|
|
end do
|
2020-10-05 16:58:19 +02:00
|
|
|
|
|
|
|
jb = 0
|
|
|
|
do j=nC(1)+1,nO(1)
|
|
|
|
do b=nO(1)+1,nBas-nR(1)
|
|
|
|
jb = jb + 1
|
|
|
|
if(abs(Y(jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A <- ',b,'A = ',Y(jb)
|
|
|
|
end do
|
2020-09-28 22:24:02 +02:00
|
|
|
end do
|
|
|
|
|
2020-10-05 16:58:19 +02:00
|
|
|
! Spin-down transitions
|
2020-09-28 22:24:02 +02:00
|
|
|
|
2020-10-05 16:58:19 +02:00
|
|
|
jb = 0
|
|
|
|
do j=nC(2)+1,nO(2)
|
|
|
|
do b=nO(2)+1,nBas-nR(2)
|
|
|
|
jb = jb + 1
|
|
|
|
if(abs(X(nSa+jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'B -> ',b,'B = ',X(nSa+jb)
|
|
|
|
end do
|
|
|
|
end do
|
|
|
|
|
|
|
|
jb = 0
|
|
|
|
do j=nC(2)+1,nO(2)
|
|
|
|
do b=nO(2)+1,nBas-nR(2)
|
|
|
|
jb = jb + 1
|
|
|
|
if(abs(Y(nSa+jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'B <- ',b,'B = ',Y(nSa+jb)
|
|
|
|
end do
|
2020-09-28 22:24:02 +02:00
|
|
|
end do
|
2020-10-05 16:58:19 +02:00
|
|
|
write(*,*)
|
|
|
|
|
2020-09-28 22:24:02 +02:00
|
|
|
end do
|
2020-10-05 16:58:19 +02:00
|
|
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
! Print details about spin-flip excitations
|
|
|
|
|
|
|
|
if(ispin == 2) then
|
|
|
|
|
|
|
|
do ia=1,maxS
|
|
|
|
|
|
|
|
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
|
|
|
|
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
|
|
|
|
|
|
|
|
|
|
|
|
print*,'-------------------------------------------------------------'
|
|
|
|
write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A11,F6.4)') &
|
|
|
|
' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' f = ',os(ia),' <S**2> = ',S2(ia)
|
|
|
|
print*,'-------------------------------------------------------------'
|
|
|
|
|
|
|
|
! Spin-up transitions
|
|
|
|
|
|
|
|
jb = 0
|
|
|
|
do j=nC(1)+1,nO(1)
|
|
|
|
do b=nO(2)+1,nBas-nR(2)
|
|
|
|
jb = jb + 1
|
|
|
|
if(abs(X(jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A -> ',b,'B = ',X(jb)
|
|
|
|
end do
|
2020-09-28 22:24:02 +02:00
|
|
|
end do
|
2020-10-05 16:58:19 +02:00
|
|
|
|
|
|
|
jb = 0
|
|
|
|
do j=nC(1)+1,nO(1)
|
|
|
|
do b=nO(2)+1,nBas-nR(2)
|
|
|
|
jb = jb + 1
|
|
|
|
if(abs(Y(jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A <- ',b,'B = ',Y(jb)
|
|
|
|
end do
|
|
|
|
end do
|
|
|
|
|
|
|
|
! Spin-down transitions
|
|
|
|
|
|
|
|
jb = 0
|
|
|
|
do j=nC(2)+1,nO(2)
|
|
|
|
do b=nO(1)+1,nBas-nR(1)
|
|
|
|
jb = jb + 1
|
|
|
|
if(abs(X(nSa+jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A -> ',b,'B = ',X(nSa+jb)
|
|
|
|
end do
|
|
|
|
end do
|
|
|
|
|
|
|
|
jb = 0
|
|
|
|
do j=nC(2)+1,nO(2)
|
|
|
|
do b=nO(1)+1,nBas-nR(1)
|
|
|
|
jb = jb + 1
|
|
|
|
if(abs(Y(nSa+jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A <- ',b,'B = ',Y(nSa+jb)
|
|
|
|
end do
|
|
|
|
end do
|
|
|
|
write(*,*)
|
|
|
|
|
2020-09-28 22:24:02 +02:00
|
|
|
end do
|
|
|
|
|
2020-10-05 16:58:19 +02:00
|
|
|
end if
|
2020-09-28 22:24:02 +02:00
|
|
|
|
2020-10-03 22:16:38 +02:00
|
|
|
! Thomas-Reiche-Kuhn sum rule
|
|
|
|
|
2020-09-28 22:24:02 +02:00
|
|
|
write(*,'(A30,F10.6)') 'Thomas-Reiche-Kuhn sum rule = ',sum(os(:))
|
|
|
|
write(*,*)
|
|
|
|
|
2023-07-27 11:38:38 +02:00
|
|
|
end subroutine
|