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Optimized configuration_CI_sigma_helpers, can do more.
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@ -32,6 +32,9 @@
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integer :: i
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integer :: j
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integer :: k
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integer :: kstart
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integer :: kend
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integer :: Nsomo_I
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integer :: hole
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integer :: p
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integer :: q
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@ -93,6 +96,13 @@
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! Now find the allowed (p,q) excitations
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Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
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Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
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Nsomo_I = POPCNT(Isomo)
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if(Nsomo_I .EQ. 0) then
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kstart = 1
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else
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kstart = cfg_seniority_index(Nsomo_I-2)
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endif
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kend = idxI-1
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!print *,"Isomo"
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!call debug_spindet(Isomo,1)
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!call debug_spindet(Idomo,1)
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@ -116,44 +126,59 @@
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Jsomo = IBCLR(Isomo,p-1)
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Jsomo = IBSET(Jsomo,q-1)
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Jdomo = Idomo
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kstart = max(0,cfg_seniority_index(Nsomo_I-2))
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kend = idxI-1
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else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
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! SOMO -> SOMO
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Jsomo = IBCLR(Isomo,p-1)
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Jsomo = IBCLR(Jsomo,q-1)
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Jdomo = IBSET(Idomo,q-1)
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kstart = max(0,cfg_seniority_index(Nsomo_I-4))
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kend = idxI-1
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else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
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! DOMO -> VMO
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Jsomo = IBSET(Isomo,p-1)
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Jsomo = IBSET(Jsomo,q-1)
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Jdomo = IBCLR(Idomo,p-1)
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kstart = cfg_seniority_index(Nsomo_I)
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kend = idxI-1
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else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
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! DOMO -> SOMO
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Jsomo = IBSET(Isomo,p-1)
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Jsomo = IBCLR(Jsomo,q-1)
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Jdomo = IBCLR(Idomo,p-1)
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Jdomo = IBSET(Jdomo,q-1)
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kstart = max(0,cfg_seniority_index(Nsomo_I-2))
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kend = idxI-1
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else
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print*,"Something went wrong in obtain_associated_alphaI"
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endif
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! Again, we don't have to search from 1
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! we just use seniorty to find the
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! first index with NSOMO - 2 to NSOMO + 2
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! this is what is done in kstart, kend
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pqAlreadyGenQ = .FALSE.
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! First check if it can be generated before
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do k = 1, idxI-1
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do k = kstart, kend
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diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
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ndiffSOMO = POPCNT(diffSOMO)
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if((ndiffSOMO .NE. 0) .AND. (ndiffSOMO .NE. 2)) cycle
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diffDOMO = IEOR(Jdomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
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xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
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ndiffSOMO = POPCNT(diffSOMO)
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ndiffDOMO = POPCNT(diffDOMO)
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nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
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nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
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!if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
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if((ndiffSOMO+ndiffDOMO) .EQ. 0) then
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pqAlreadyGenQ = .TRUE.
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ppExistsQ = .TRUE.
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EXIT
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endif
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if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
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if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
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pqAlreadyGenQ = .TRUE.
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!EXIT
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!ppExistsQ = .TRUE.
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!print *,i,k,ndiffSOMO,ndiffDOMO
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!call debug_spindet(Jsomo,1)
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