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TotalSpinSq.f90
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TotalSpinSq.f90
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subroutine TotS2violation(mode, occ, viol, dviol)
!..Global
use global; use functional_m
implicit none
integer :: mode
real(dp) :: occ(lnnatorb,3), viol, dviol(lnnatorb,2)
call BB0_viol(mode, occ, viol, dviol) ! Mueller
! select case (functional)
! case("RHF")
! case("GUM")
! call BB0_viol(mode, occ, viol, dviol) ! Mueller
! call GUM_viol(mode, occ, viol, dviol) !Goedecker Umrigar
! case("BB0")
! call BB0_viol(mode, occ, viol, dviol) ! Mueller
! case("BB1")
! call BB0_viol(mode, occ, viol, dviol) ! Mueller
! call BB1_viol(mode, occ, viol, dviol) ! BBC1
! case("BB2")
! call BB0_viol(mode, occ, viol, dviol) ! Mueller
! call BB2_viol(mode, occ, viol, dviol) ! BBC2
! case("BB3")
! call BB0_viol(mode, occ, viol, dviol) ! Mueller
! call BB3_viol(mode, occ, viol, dviol) ! BBC3
! case("CHF")
! case("CGA")
! case("POW")
! case("PNO")
! case("PNP")
! case("MPF")
! case("MLP")
! case default
! stop 'TotS2violation: not implemented functional'
! end select
end subroutine TotS2violation
!ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
subroutine BB0_viol(mode, occ, viol, dviol)
!..Global
use global; use functional_m
implicit none
!..Arguments
real(dp) occ(lnnatorb,3), viol, dviol(lnnatorb,2)
integer :: mode
!..Local
integer :: ia
real(dp) :: qaa, qbb, qab, qab1, qab2, fac
fac=1.0
if (mode==0 .or. mode==2) then
viol=0.d0
do ia=1,nnatorb
qaa=occ(ia,1)
qbb=occ(ia,2)
qab=2.d0*sqrt(occ(ia,1)*occ(ia,2))
viol=viol+qaa+qbb+qab
enddo
if(xnele(1) > xnele(2)) then
viol=viol-(xnele(1)+3.d0*xnele(2))
else
viol=viol-(xnele(2)+3.d0*xnele(1))
endif
viol=0.5d0*viol*fac
endif
if(mode==1 .or. mode==2) then
do ia=1,nnatorb
qaa=1
qbb=1
qab1=sqrt(occ(ia,2)/max(occ(ia,1),zero*zero))
qab2=sqrt(occ(ia,1)/max(occ(ia,2),zero*zero))
dviol(ia,1)=0.5d0*fac*(qaa+qab1)
dviol(ia,2)=0.5d0*fac*(qbb+qab2)
enddo
endif
end subroutine BB0_viol
!ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
subroutine GUM_viol(mode, occ, viol, dviol)
!..Global
use global; use functional_m
implicit none
!..Arguments
real(dp) occ(lnnatorb,3), viol, dviol(lnnatorb,2)
integer :: mode
!..Local
integer :: ia
real(dp) :: qaa, qbb, qab, qab1, qab2, fac
fac=1.0
if (mode==0 .or. mode==2) then
viol=0.d0
do ia=1,nnatorb
qaa=occ(ia,1)*occ(ia,1)
qbb=occ(ia,2)*occ(ia,2)
qab=2.d0*sqrt(max(occ(ia,1)*occ(ia,2),small))
viol=viol+qaa+qbb+qab
enddo
if(xnele(1) > xnele(2)) then
viol=viol-(xnele(1)+3.d0*xnele(2))
else
viol=viol-(xnele(2)+3.d0*xnele(1))
endif
viol=-0.5d0*viol*fac
endif
if(mode==1 .or. mode==2) then
do ia=1,nnatorb
qaa=2.d0*occ(ia,1)
qbb=2.d0*occ(ia,2)
qab1=sqrt(max(occ(ia,2)/max(occ(ia,1),small_de),small))
qab2=sqrt(max(occ(ia,1)/max(occ(ia,2),small_de),small))
dviol(ia,1)=-0.5d0*fac*(qaa+qab1)
dviol(ia,2)=-0.5d0*fac*(qbb+qab2)
enddo
endif
end subroutine GUM_viol
!ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
subroutine BB1_viol(mode, occ, viol, dviol)
!..Global
use global; use functional_m
implicit none
!..Arguments
real(dp) occ(lnnatorb,3), viol, dviol(lnnatorb,2)
integer :: mode
!..Local
integer :: ilim1, ilim2, ia
real(dp) :: qaa, qbb, qab, qab1, qab2, fac
fac=1.0
ilim1=xnele(1)+small
ilim2=xnele(2)+small
if (mode==0 .or. mode==2) then
viol=0.d0
do ia=1,nnatorb
qaa=occ(ia,1)
qbb=occ(ia,2)
qab=2.d0*sqrt(max(small,occ(ia,1)*occ(ia,2)))
if(ia > ilim1 .and. ia > ilim2) qab=-qab
viol=viol+qaa+qbb+qab
enddo
if(xnele(1) > xnele(2)) then
viol=viol-(xnele(1)+3.d0*xnele(2))
else
viol=viol-(xnele(2)+3.d0*xnele(1))
endif
viol=-0.5d0*viol*fac
endif
if(mode==1 .or. mode==2) then
do ia=1,nnatorb
qaa=1
qbb=1
if (ia > ilim1 .and. ia > ilim2) then
qab1=-sqrt(max(occ(ia,2)/max(occ(ia,1),small_de),small))
qab2=-sqrt(max(occ(ia,1)/max(occ(ia,2),small_de),small))
else
qab1=sqrt(max(occ(ia,2)/max(occ(ia,1),small_de),small))
qab2=sqrt(max(occ(ia,1)/max(occ(ia,2),small_de),small))
endif
dviol(ia,1)=-0.5d0*fac*(qaa+qab1)
dviol(ia,2)=-0.5d0*fac*(qbb+qab2)
enddo
endif
end subroutine BB1_viol
!ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
subroutine BB2_viol(mode, occ, viol, dviol)
!..Global
use global; use functional_m
implicit none
!..Arguments
real(dp) occ(lnnatorb,3), viol, dviol(lnnatorb,2)
integer :: mode
!..Local
integer :: ilim1, ilim2, ia
real(dp) :: qaa, qbb, qab, qab1, qab2, fac
fac=1.0
ilim1=xnele(1)+small
ilim2=xnele(2)+small
if (mode==0 .or. mode==2) then
viol=0.d0
do ia=1,nnatorb
qaa=occ(ia,1)
qbb=occ(ia,2)
qab=2.d0*sqrt(max(small,occ(ia,1)*occ(ia,2)))
if(ia > ilim1 .and. ia > ilim2) qab=-qab
if(ia <= ilim1 .and. ia <= ilim2) then
qab=2.d0*occ(ia,1)*occ(ia,2)
endif
viol=viol+qaa+qbb+qab
enddo
if(xnele(1) > xnele(2)) then
viol=viol-(xnele(1)+3.d0*xnele(2))
else
viol=viol-(xnele(2)+3.d0*xnele(1))
endif
viol=-viol*fac
endif
if(mode==1 .or. mode==2) then
do ia=1,nnatorb
qaa=1
qbb=1
if (ia > ilim1 .and. ia > ilim2) then
qab1=-sqrt(max(occ(ia,2)/max(occ(ia,1),small_de),small_de))
qab2=-sqrt(max(occ(ia,1)/max(occ(ia,2),small_de),small_de))
elseif ( ia <= ilim1 .and. ia <= ilim2 ) then
qab1=2.d0*occ(ia,2)
qab2=2.d0*occ(ia,1)
else
qab1=sqrt(max(occ(ia,2)/max(occ(ia,1),small_de),small_de))
qab2=sqrt(max(occ(ia,1)/max(occ(ia,2),small_de),small_de))
endif
dviol(ia,1)=-fac*(qaa+qab1)
dviol(ia,2)=-fac*(qbb+qab2)
enddo
endif
end subroutine BB2_viol
!ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
subroutine BB3_viol(mode, occ, viol, dviol)
!..Global
use global; use functional_m
implicit none
!..Arguments
real(dp) occ(lnnatorb,3), viol, dviol(lnnatorb,2)
integer :: mode
!..Local
integer :: ia
real(dp) :: qaa, qbb, qab, qab1, qab2, fac
fac=1.0
if (mode==0 .or. mode==2) then
if(xnele(1) > xnele(2)) then
viol=viol+(xnele(1)+3.d0*xnele(2))
else
viol=viol+(xnele(2)+3.d0*xnele(1))
endif
do ia=1,nnatorb
if(kind_BBC3(ia,1)==1 .or. kind_BBC3(ia,1)==4) then
qaa=occ(ia,1)*occ(ia,1)
else
qaa=occ(ia,1)
endif
if(kind_BBC3(ia,2)==1 .or. kind_BBC3(ia,2)==4) then
qbb=occ(ia,2)*occ(ia,2)
else
qbb=occ(ia,2)
endif
if(kind_BBC3(ia,1)==4 .and. kind_BBC3(ia,2)==4) then
qab=-2.d0*sqrt(occ(ia,1)*occ(ia,2))
elseif(kind_BBC3(ia,1)<=2 .and. kind_BBC3(ia,2)<=2) then
qab=2.d0*occ(ia,1)*occ(ia,2)
elseif(kind_BBC3(ia,1)<=2 .and. kind_BBC3(ia,2)==3) then
qab=2.d0*occ(ia,1)*occ(ia,2)
elseif(kind_BBC3(ia,1)==3 .and. kind_BBC3(ia,2)<=2 ) then
qab=2.d0*occ(ia,1)*occ(ia,2)
else
qab= 2.d0*sqrt(occ(ia,1)*occ(ia,2))
endif
viol=viol-qaa-qbb-qab
enddo
viol=0.5d0*viol*fac
endif
if(mode==1 .or. mode==2) then
do ia=1,nnatorb
if(kind_BBC3(ia,1)==1 .or. kind_BBC3(ia,1)==4) then
qaa=2.d0*occ(ia,1)
else
qaa=1.d0
endif
if(kind_BBC3(ia,2)==1 .or. kind_BBC3(ia,2)==4) then
qbb=2.d0*occ(ia,2)
else
qbb=1.d0
endif
if(kind_BBC3(ia,1)==4 .and. kind_BBC3(ia,2)==4) then
qab1=-sqrt(max(occ(ia,2)/max(occ(ia,1),small_de),small))
qab2=-sqrt(max(occ(ia,1)/max(occ(ia,2),small_de),small))
elseif(kind_BBC3(ia,1)<=2 .and. kind_BBC3(ia,2)<=2) then
qab1=2.d0*occ(ia,2)
qab2=2.d0*occ(ia,1)
elseif(kind_BBC3(ia,1)<=2 .and. kind_BBC3(ia,2)==3) then
qab1=2.d0*occ(ia,2)
qab2=2.d0*occ(ia,1)
elseif(kind_BBC3(ia,1)==3 .and. kind_BBC3(ia,2)<=2 ) then
qab1=2.d0*occ(ia,2)
qab2=2.d0*occ(ia,1)
else
qab1=sqrt(max(occ(ia,2)/max(occ(ia,1),small_de),small))
qab2=sqrt(max(occ(ia,1)/max(occ(ia,2),small_de),small))
endif
dviol(ia,1)=-0.5d0*fac*(qaa+qab1)
dviol(ia,2)=-0.5d0*fac*(qbb+qab2)
enddo
endif
end subroutine BB3_viol