4
1
mirror of https://github.com/pfloos/quack synced 2024-12-22 20:35:36 +01:00

clean up oscillator strength

This commit is contained in:
Pierre-Francois Loos 2020-10-04 14:22:38 +02:00
parent 8879a6c14e
commit 75ece830a6
5 changed files with 182 additions and 105 deletions

View File

@ -1,5 +1,5 @@
# RHF UHF MOM
F T F
T F F
# MP2* MP3 MP2-F12
F F F
# CCD CCSD CCSD(T)
@ -9,7 +9,7 @@
# CIS* CIS(D) CID CISD
F F F F
# RPA* RPAx* ppRPA
F F F
F T F
# G0F2 evGF2 G0F3 evGF3
F F F F
# G0W0* evGW* qsGW

View File

@ -0,0 +1,76 @@
subroutine oscillator_strength(nBas,nC,nO,nV,nR,nS,dipole_int,Omega,XpY,XmY,os)
! Compute linear response
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision :: dipole_int(nBas,nBas,ncart)
double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: XpY(nS,nS)
double precision,intent(in) :: XmY(nS,nS)
! Local variables
logical :: debug = .false.
integer :: ia,jb,i,j,a,b
integer :: ixyz
double precision,allocatable :: f(:,:)
! Output variables
double precision :: os(nS)
! Memory allocation
allocate(f(nS,ncart))
! Initialization
f(:,:) = 0d0
! Compute dipole moments and oscillator strengths
do ia=1,nS
do ixyz=1,ncart
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
f(ia,ixyz) = f(ia,ixyz) + dipole_int(j,b,ixyz)*XpY(ia,jb)
end do
end do
end do
end do
f(:,:) = sqrt(2d0)*f(:,:)
do ia=1,nS
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
end do
if(debug) then
write(*,*) '------------------------'
write(*,*) ' Dipole moments (X Y Z) '
write(*,*) '------------------------'
call matout(nS,ncart,f)
write(*,*)
write(*,*) '----------------------'
write(*,*) ' Oscillator strengths '
write(*,*) '----------------------'
call matout(nS,1,os)
write(*,*)
end if
end subroutine oscillator_strength

View File

@ -25,60 +25,20 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
integer :: ia,jb,i,j,a,b
integer :: ixyz
integer,parameter :: maxS = 10
double precision :: norm
double precision :: S2
double precision,parameter :: thres_vec = 0.1d0
double precision,allocatable :: X(:)
double precision,allocatable :: Y(:)
double precision,allocatable :: f(:,:)
double precision,allocatable :: os(:)
! Memory allocation
allocate(X(nS),Y(nS),f(nS,ncart),os(nS))
allocate(X(nS),Y(nS),os(nS))
! Initialization
! Compute oscillator strengths
f(:,:) = 0d0
os(:) = 0d0
! Compute dipole moments and oscillator strengths
if(spin_allowed) then
do ia=1,nS
do ixyz=1,ncart
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
f(ia,ixyz) = f(ia,ixyz) + dipole_int(j,b,ixyz)*XpY(ia,jb)
end do
end do
end do
end do
f(:,:) = sqrt(2d0)*f(:,:)
do ia=1,nS
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
end do
if(debug) then
write(*,*) '------------------------'
write(*,*) ' Dipole moments (X Y Z) '
write(*,*) '------------------------'
call matout(nS,ncart,f)
write(*,*)
write(*,*) '----------------------'
write(*,*) ' Oscillator strengths '
write(*,*) '----------------------'
call matout(nS,1,os)
write(*,*)
end if
end if
os(:) = 0d0
if(spin_allowed) call oscillator_strength(nBas,nC,nO,nV,nR,nS,dipole_int,Omega,XpY,XmY,os)
! Print details about excitations
@ -87,9 +47,10 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
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,A1)') ' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' (f = ',os(ia),')'
print*,'---------------------------------------------'
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
print*,'-------------------------------------------------------------'
jb = 0
do j=nC+1,nO
@ -108,8 +69,6 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
end do
write(*,*)
print*,'<S**2> = ',2d0*sum(X(:)**2 + Y(:)**2)
end do
! Thomas-Reiche-Kuhn sum rule

View File

@ -40,61 +40,13 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
! Memory allocation
allocate(X(nSt),Y(nSt),f(nSt,ncart),os(nSt))
allocate(X(nSt),Y(nSt),os(nSt))
! Initialization
! Compute oscillator strengths
f(:,:) = 0d0
os(:) = 0d0
! Compute dipole moments and oscillator strengths
if(spin_allowed) then
do ia=1,nSt
do ixyz=1,ncart
jb = 0
do j=nC(1)+1,nO(1)
do b=nO(1)+1,nBas-nR(1)
jb = jb + 1
f(ia,ixyz) = f(ia,ixyz) + dipole_int_aa(j,b,ixyz)*XpY(ia,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
f(ia,ixyz) = f(ia,ixyz) + dipole_int_bb(j,b,ixyz)*XpY(ia,nSa+jb)
end do
end do
end do
end do
do ia=1,nSt
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
end do
if(debug) then
write(*,*) '----------------'
write(*,*) ' Dipole moments '
write(*,*) '----------------'
call matout(nSt,ncart,f(:,:))
write(*,*)
write(*,*) '----------------------'
write(*,*) ' Oscillator strengths '
write(*,*) '----------------------'
call matout(nSt,1,os(:))
write(*,*)
end if
end if
os(:) = 0d0
if(spin_allowed) call unrestricted_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt, &
dipole_int_aa,dipole_int_bb,Omega,XpY,XmY,os)
! Print details about excitations

View File

@ -0,0 +1,90 @@
subroutine unrestricted_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,Omega,XpY,XmY,os)
! Compute linear response
implicit none
include 'parameters.h'
! Input variables
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)
integer,intent(in) :: nSa
integer,intent(in) :: nSb
integer,intent(in) :: nSt
double precision :: dipole_int_aa(nBas,nBas,ncart)
double precision :: dipole_int_bb(nBas,nBas,ncart)
double precision,intent(in) :: Omega(nSt)
double precision,intent(in) :: XpY(nSt,nSt)
double precision,intent(in) :: XmY(nSt,nSt)
! Local variables
logical :: debug = .false.
integer :: ia,jb,i,j,a,b
integer :: ixyz
double precision,allocatable :: f(:,:)
! Output variables
double precision :: os(nSt)
! Memory allocation
allocate(f(nSt,ncart))
! Initialization
f(:,:) = 0d0
! Compute dipole moments and oscillator strengths
do ia=1,nSt
do ixyz=1,ncart
jb = 0
do j=nC(1)+1,nO(1)
do b=nO(1)+1,nBas-nR(1)
jb = jb + 1
f(ia,ixyz) = f(ia,ixyz) + dipole_int_aa(j,b,ixyz)*XpY(ia,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
f(ia,ixyz) = f(ia,ixyz) + dipole_int_bb(j,b,ixyz)*XpY(ia,nSa+jb)
end do
end do
end do
end do
do ia=1,nSt
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
end do
if(debug) then
write(*,*) '------------------------'
write(*,*) ' Dipole moments (X Y Z) '
write(*,*) '------------------------'
call matout(nS,ncart,f)
write(*,*)
write(*,*) '----------------------'
write(*,*) ' Oscillator strengths '
write(*,*) '----------------------'
call matout(nS,1,os)
write(*,*)
end if
end subroutine unrestricted_oscillator_strength