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