106 lines
3.5 KiB
Fortran
106 lines
3.5 KiB
Fortran
function getNSOMO(Icfg) result(NSOMO)
|
|
implicit none
|
|
integer(bit_kind),intent(in) :: Icfg(N_int,2)
|
|
integer :: NSOMO
|
|
integer :: i
|
|
NSOMO = 0
|
|
do i = 1,N_int
|
|
NSOMO += POPCNT(Icfg(i,1))
|
|
enddo
|
|
end function getNSOMO
|
|
|
|
subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmodel)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! This function converts the orbital ids
|
|
! in real space to those used in model space
|
|
! in order to identify the matrices required
|
|
! for the calculation of MEs.
|
|
!
|
|
! The type of excitations are ordered as follows:
|
|
! Type 1 - SOMO -> SOMO
|
|
! Type 2 - DOMO -> VMO
|
|
! Type 3 - SOMO -> VMO
|
|
! Type 4 - DOMO -> SOMO
|
|
END_DOC
|
|
integer(bit_kind),intent(in) :: Ialpha(N_int,2)
|
|
integer(bit_kind),intent(in) :: Jcfg(N_int,2)
|
|
integer,intent(in) :: p,q
|
|
integer,intent(in) :: extype
|
|
integer,intent(out) :: pmodel,qmodel
|
|
integer*8 :: Isomo
|
|
integer*8 :: Idomo
|
|
integer*8 :: Jsomo
|
|
integer*8 :: Jdomo
|
|
integer*8 :: mask
|
|
integer*8 :: Isomotmp
|
|
integer*8 :: Jsomotmp
|
|
integer :: pos0,pos0prev
|
|
|
|
! TODO Flag (print) when model space indices is > 64
|
|
Isomo = Ialpha(1,1)
|
|
Idomo = Ialpha(1,2)
|
|
Jsomo = Jcfg(1,1)
|
|
Jdomo = Jcfg(1,2)
|
|
pos0prev = 0
|
|
pmodel = p
|
|
qmodel = q
|
|
|
|
if(p .EQ. q) then
|
|
pmodel = 1
|
|
qmodel = 1
|
|
else
|
|
!print *,"input pq=",p,q,"extype=",extype
|
|
!call debug_spindet(Isomo,1)
|
|
!call debug_spindet(Idomo,1)
|
|
!call debug_spindet(Jsomo,1)
|
|
!call debug_spindet(Jdomo,1)
|
|
select case(extype)
|
|
case (1)
|
|
! SOMO -> SOMO
|
|
! remove all domos
|
|
!print *,"type -> SOMO -> SOMO"
|
|
mask = ISHFT(1_8,p) - 1
|
|
Isomotmp = IAND(Isomo,mask)
|
|
pmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
|
|
mask = ISHFT(1_8,q) - 1
|
|
Isomotmp = IAND(Isomo,mask)
|
|
qmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
|
|
case (2)
|
|
! DOMO -> VMO
|
|
! remove all domos except one at p
|
|
!print *,"type -> DOMO -> VMO"
|
|
mask = ISHFT(1_8,p) - 1
|
|
Jsomotmp = IAND(Jsomo,mask)
|
|
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
|
|
mask = ISHFT(1_8,q) - 1
|
|
Jsomotmp = IAND(Jsomo,mask)
|
|
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
|
|
case (3)
|
|
! SOMO -> VMO
|
|
!print *,"type -> SOMO -> VMO"
|
|
!Isomo = IEOR(Isomo,Jsomo)
|
|
mask = ISHFT(1_8,p) - 1
|
|
Isomo = IAND(Isomo,mask)
|
|
pmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
|
|
mask = ISHFT(1_8,q) - 1
|
|
Jsomo = IAND(Jsomo,mask)
|
|
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
|
|
case (4)
|
|
! DOMO -> SOMO
|
|
! remove all domos except one at p
|
|
!print *,"type -> DOMO -> SOMO"
|
|
!Isomo = IEOR(Isomo,Jsomo)
|
|
mask = ISHFT(1_8,p) - 1
|
|
Jsomo = IAND(Jsomo,mask)
|
|
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
|
|
mask = ISHFT(1_8,q) - 1
|
|
Isomo = IAND(Isomo,mask)
|
|
qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
|
|
case default
|
|
print *,"something is wrong in convertOrbIdsToModelSpaceIds"
|
|
end select
|
|
endif
|
|
!print *,p,q,"model ids=",pmodel,qmodel
|
|
end subroutine convertOrbIdsToModelSpaceIds
|