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Looks like reduced loop works.
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@ -1,3 +1,327 @@
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subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI, nconnectedI)
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implicit none
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use bitmasks
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BEGIN_DOC
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! Documentation for obtain_connected_I_foralpha
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! This function returns all those selected configurations
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! which are connected to the input configuration
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! givenI by a single excitation.
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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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!
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! Order of operators
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! \alpha> = a^\dag_p a_q |I> = E_pq |I>
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END_DOC
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integer ,intent(in) :: idxI
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integer(bit_kind),intent(in) :: givenI(N_int,2)
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integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
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integer ,intent(out) :: idxs_connectedI(*)
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integer,intent(out) :: nconnectedI
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integer*8 :: Idomo
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integer*8 :: Isomo
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integer*8 :: Jdomo
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integer*8 :: Jsomo
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integer*8 :: IJsomo
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integer*8 :: diffSOMO
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integer*8 :: diffDOMO
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integer*8 :: xordiffSOMODOMO
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integer :: ndiffSOMO
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integer :: ndiffDOMO
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integer :: nxordiffSOMODOMO
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integer :: ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
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integer :: listholes(mo_num)
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integer :: holetype(mo_num)
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integer :: end_index
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integer :: Nsomo_I
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!
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! 2 2 1 1 0 0 : 1 1 0 0 0 0
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! 0 0 1 1 0 0
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!
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! 2 1 1 1 1 0 : 1 0 0 0 0 0
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! 0 1 1 1 1 0
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!xorS 0 1 0 0 1 0 : 2
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!xorD 0 1 0 0 0 0 : 1
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!xorSD 0 0 0 0 1 0 : 1
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! -----
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! 4
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! 1 1 1 1 1 1 : 0 0 0 0 0 0
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! 1 1 1 1 1 1
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! 1 1 0 0 1 1 : 4
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! 1 1 0 0 0 0 : 2
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! 0 0 0 0 1 1 : 2
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! -----
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! 8
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!
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nconnectedI = 0
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end_index = N_configuration
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! Since CFGs are sorted wrt to seniority
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! we don't have to search the full CFG list
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Isomo = givenI(1,1)
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Idomo = givenI(1,2)
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Nsomo_I = POPCNT(Isomo)
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end_index = min(N_configuration,cfg_seniority_index(min(Nsomo_I+6,elec_num))-1)
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if(end_index .LT. 0) end_index= N_configuration
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!end_index = N_configuration
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!print *,"Start and End = ",idxI, end_index
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p = 0
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q = 0
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do i=idxI,end_index
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!if(.True.) then
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! nconnectedI += 1
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! connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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! idxs_connectedI(nconnectedI)=i
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! cycle
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!endif
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Isomo = givenI(1,1)
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Idomo = givenI(1,2)
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Jsomo = psi_configuration(1,1,i)
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Jdomo = psi_configuration(1,2,i)
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diffSOMO = IEOR(Isomo,Jsomo)
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ndiffSOMO = POPCNT(diffSOMO)
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diffDOMO = IEOR(Idomo,Jdomo)
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xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
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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((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
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!-------
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! MONO |
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!-------
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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idxs_connectedI(nconnectedI)=i
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else if((nxordiffSOMODOMO .EQ. 8) .AND. ndiffSOMO .EQ. 4) then
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!----------------------------
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! DOMO -> VMO + DOMO -> VMO |
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!----------------------------
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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idxs_connectedI(nconnectedI)=i
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else if((nxordiffSOMODOMO .EQ. 6) .AND. ndiffSOMO .EQ. 2) then
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!----------------------------
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! DOUBLE
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!----------------------------
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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idxs_connectedI(nconnectedI)=i
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else if((nxordiffSOMODOMO .EQ. 2) .AND. ndiffSOMO .EQ. 3) then
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!-----------------
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! DOUBLE
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!-----------------
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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idxs_connectedI(nconnectedI)=i
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else if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 0) then
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!-----------------
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! DOUBLE
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!-----------------
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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idxs_connectedI(nconnectedI)=i
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else if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
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!--------
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! I = I |
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!--------
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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idxs_connectedI(nconnectedI)= i
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endif
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end do
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end subroutine obtain_connected_J_givenI
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subroutine obtain_connected_I_foralpha_fromfilterdlist(idxI, nconnectedJ, idslistconnectedJ, listconnectedJ, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes, diagfactors)
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implicit none
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use bitmasks
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BEGIN_DOC
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! Documentation for obtain_connected_I_foralpha
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! This function returns all those selected configurations
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! which are connected to the input configuration
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! Ialpha by a single excitation.
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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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!
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! Order of operators
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! \alpha> = a^\dag_p a_q |I> = E_pq |I>
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END_DOC
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integer ,intent(in) :: idxI
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integer ,intent(in) :: nconnectedJ
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integer(bit_kind),intent(in) :: listconnectedJ(N_int,2,*)
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integer(bit_kind),intent(in) :: Ialpha(N_int,2)
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integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
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integer ,intent(in) :: idslistconnectedJ(*)
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integer ,intent(out) :: idxs_connectedI(*)
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integer,intent(out) :: nconnectedI
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integer,intent(out) :: excitationIds(2,*)
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integer,intent(out) :: excitationTypes(*)
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real*8 ,intent(out) :: diagfactors(*)
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integer*8 :: Idomo
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integer*8 :: Isomo
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integer*8 :: Jdomo
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integer*8 :: Jsomo
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integer*8 :: IJsomo
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integer*8 :: diffSOMO
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integer*8 :: diffDOMO
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integer*8 :: xordiffSOMODOMO
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integer :: ndiffSOMO
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integer :: ndiffDOMO
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integer :: nxordiffSOMODOMO
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integer :: ii,i,j,k,kk,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes, idxJ
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integer :: listholes(mo_num)
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integer :: holetype(mo_num)
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integer :: end_index
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integer :: Nsomo_alpha
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logical :: isOKlistJ
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isOKlistJ = .False.
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nconnectedI = 0
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end_index = N_configuration
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! Since CFGs are sorted wrt to seniority
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! we don't have to search the full CFG list
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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Nsomo_alpha = POPCNT(Isomo)
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end_index = min(N_configuration,cfg_seniority_index(min(Nsomo_alpha+4,elec_num))-1)
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if(end_index .LT. 0) end_index= N_configuration
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!end_index = N_configuration
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p = 0
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q = 0
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do i=1,nconnectedJ
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idxJ = idslistconnectedJ(i)
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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Jsomo = listconnectedJ(1,1,i)
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Jdomo = listconnectedJ(1,2,i)
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diffSOMO = IEOR(Isomo,Jsomo)
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ndiffSOMO = POPCNT(diffSOMO)
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diffDOMO = IEOR(Idomo,Jdomo)
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xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
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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((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
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select case(ndiffDOMO)
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case (0)
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! SOMO -> VMO
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!print *,"obt SOMO -> VMO"
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extyp = 3
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IJsomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(IAND(Isomo,IJsomo)) + 1
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IJsomo = IBCLR(IJsomo,p-1)
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q = TRAILZ(IJsomo) + 1
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case (1)
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! DOMO -> VMO
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! or
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! SOMO -> SOMO
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nsomoJ = POPCNT(Jsomo)
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nsomoalpha = POPCNT(Isomo)
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if(nsomoJ .GT. nsomoalpha) then
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! DOMO -> VMO
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!print *,"obt DOMO -> VMO"
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extyp = 2
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p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IBCLR(Isomo,p-1)
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q = TRAILZ(Isomo) + 1
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else
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! SOMO -> SOMO
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!print *,"obt SOMO -> SOMO"
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extyp = 1
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q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IBCLR(Isomo,q-1)
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p = TRAILZ(Isomo) + 1
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end if
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case (2)
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! DOMO -> SOMO
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!print *,"obt DOMO -> SOMO"
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extyp = 4
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IJsomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(IAND(Jsomo,IJsomo)) + 1
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IJsomo = IBCLR(IJsomo,p-1)
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q = TRAILZ(IJsomo) + 1
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case default
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print *,"something went wront in get connectedI"
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end select
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starti = psi_config_data(idxJ,1)
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endi = psi_config_data(idxJ,2)
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = listconnectedJ(:,:,i)
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idxs_connectedI(nconnectedI)=starti
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excitationIds(1,nconnectedI)=p
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excitationIds(2,nconnectedI)=q
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excitationTypes(nconnectedI) = extyp
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diagfactors(nconnectedI) = 1.0d0
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else if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
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! find out all pq holes possible
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nholes = 0
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! holes in SOMO
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Isomo = listconnectedJ(1,1,i)
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Idomo = listconnectedJ(1,2,i)
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do ii = 1,mo_num
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if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
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nholes += 1
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listholes(nholes) = ii
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holetype(nholes) = 1
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endif
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end do
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! holes in DOMO
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do ii = 1,mo_num
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if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
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nholes += 1
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listholes(nholes) = ii
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holetype(nholes) = 2
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endif
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end do
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do k=1,nholes
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p = listholes(k)
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q = p
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extyp = 1
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if(holetype(k) .EQ. 1) then
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starti = psi_config_data(idxJ,1)
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endi = psi_config_data(idxJ,2)
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = listconnectedJ(:,:,i)
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idxs_connectedI(nconnectedI)=starti
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excitationIds(1,nconnectedI)=p
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excitationIds(2,nconnectedI)=q
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excitationTypes(nconnectedI) = extyp
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diagfactors(nconnectedI) = 1.0d0
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else
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starti = psi_config_data(idxJ,1)
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endi = psi_config_data(idxJ,2)
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = listconnectedJ(:,:,i)
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idxs_connectedI(nconnectedI)=starti
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excitationIds(1,nconnectedI)=p
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excitationIds(2,nconnectedI)=q
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excitationTypes(nconnectedI) = extyp
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diagfactors(nconnectedI) = 2.0d0
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endif
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enddo
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endif
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end do
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end subroutine obtain_connected_I_foralpha_fromfilterdlist
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subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes, diagfactors)
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implicit none
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use bitmasks
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@ -61,31 +385,15 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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Idomo = Ialpha(1,2)
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Jsomo = psi_configuration(1,1,i)
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Jdomo = psi_configuration(1,2,i)
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!call debug_spindet(Isomo,1)
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!call debug_spindet(Idomo,1)
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!print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Jdomo,1)
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diffSOMO = IEOR(Isomo,Jsomo)
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ndiffSOMO = POPCNT(diffSOMO)
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!if(ndiffSOMO .NE. 2 .AND. ndiffSOMO .NE. 0) then
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! cycle
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!endif
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diffDOMO = IEOR(Idomo,Jdomo)
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xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
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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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!print *,"-I--i=",i,ndiffSOMO,ndiffDOMO,nxordiffSOMODOMO!Isomo,Jsomo,ndiffSOMO,ndiffDOMO
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!if((ndiffSOMO + ndiffDOMO) .EQ. 0) cycle
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!print *,POPCNT(IEOR(diffSOMO,diffDOMO)), ndiffDOMO
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!if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
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if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
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!call debug_spindet(Isomo,1)
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!call debug_spindet(Idomo,1)
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!print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Jdomo,1)
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!print *," --- IdsJ=",i
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select case(ndiffDOMO)
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case (0)
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! SOMO -> VMO
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@ -138,7 +446,6 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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excitationIds(2,nconnectedI)=q
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excitationTypes(nconnectedI) = extyp
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diagfactors(nconnectedI) = 1.0d0
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!print *,"------ > output p,q in obt=",p,q
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else if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
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! find out all pq holes possible
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nholes = 0
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@ -175,7 +482,6 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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excitationIds(2,nconnectedI)=q
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excitationTypes(nconnectedI) = extyp
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diagfactors(nconnectedI) = 1.0d0
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!print *,"------ > output p,q in obt=",p,q
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else
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starti = psi_config_data(i,1)
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endi = psi_config_data(i,2)
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@ -186,7 +492,6 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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excitationIds(2,nconnectedI)=q
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excitationTypes(nconnectedI) = extyp
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diagfactors(nconnectedI) = 2.0d0
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!print *,"------ > output p,q in obt=",p,q
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endif
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enddo
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endif
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@ -905,6 +905,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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real*8,intent(out) :: psi_out(n_st,sze)
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integer(bit_kind) :: Icfg(N_INT,2)
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integer :: i,j,k,l,p,q,noccp,noccq, ii, jj, m, n, idxI, kk, nocck,orbk
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integer(bit_kind),dimension(:,:,:),allocatable :: listconnectedJ
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integer(bit_kind),dimension(:,:,:),allocatable :: alphas_Icfg
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integer(bit_kind),dimension(:,:,:),allocatable :: singlesI
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integer(bit_kind),dimension(:,:,:),allocatable :: connectedI_alpha
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@ -914,6 +915,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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integer,dimension(:),allocatable :: excitationTypes_single
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integer,dimension(:,:),allocatable :: excitationIds
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integer,dimension(:),allocatable :: excitationTypes
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integer,dimension(:),allocatable :: idslistconnectedJ
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real*8,dimension(:),allocatable :: diagfactors
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integer :: nholes
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integer :: nvmos
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@ -928,6 +930,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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integer :: rowsTKI
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integer :: noccpp
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integer :: istart_cfg, iend_cfg
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integer :: nconnectedJ
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integer*8 :: MS, Isomo, Idomo, Jsomo, Jdomo, Ialpha, Ibeta
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integer :: moi, moj, mok, mol, starti, endi, startj, endj, cnti, cntj, cntk
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real*8 :: norm_coef_cfg, fac2eints
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@ -945,6 +948,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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! allocate
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allocate(alphas_Icfg(N_INT,2,max(sze,100)))
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allocate(listconnectedJ(N_INT,2,max(sze,100)))
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allocate(singlesI(N_INT,2,max(sze,100)))
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allocate(connectedI_alpha(N_INT,2,max(sze,100)))
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allocate(idxs_singlesI(max(sze,100)))
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@ -953,6 +957,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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allocate(excitationTypes_single(max(sze,100)))
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allocate(excitationIds(2,max(sze,100)))
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allocate(excitationTypes(max(sze,100)))
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allocate(idslistconnectedJ(max(sze,100)))
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allocate(diagfactors(max(sze,100)))
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!print *," sze = ",sze
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@ -1109,16 +1114,25 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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||||
!call obtain_associated_alphaI(i, Icfg, alphas_Icfg, Nalphas_Icfg)
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Nalphas_Icfg = NalphaIcfg_list(i)
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alphas_Icfg(1:n_int,1:2,1:Nalphas_Icfg) = alphasIcfg_list(1:n_int,1:2,i,1:Nalphas_Icfg)
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!print *,"I=",i," Nal=",Nalphas_Icfg
|
||||
call obtain_connected_J_givenI(i, Icfg, listconnectedJ, idslistconnectedJ, nconnectedJ)
|
||||
!print *,"size listconnected=",size(listconnectedJ)
|
||||
!do k=1,nconnectedJ
|
||||
! print *," idJ =",idslistconnectedJ(k)
|
||||
!enddo
|
||||
|
||||
! TODO : remove doubly excited for return
|
||||
! Here we do 2x the loop. One to count for the size of the matrix, then we compute.
|
||||
do k = 1,Nalphas_Icfg
|
||||
! Now generate all singly excited with respect to a given alpha CFG
|
||||
call obtain_connected_I_foralpha(i,alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors)
|
||||
!call obtain_connected_I_foralpha(i,alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors)
|
||||
call obtain_connected_I_foralpha_fromfilterdlist(i,nconnectedJ, idslistconnectedJ, listconnectedJ, alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors)
|
||||
!print *,"\t---Ia=",k," NconI=",nconnectedI
|
||||
|
||||
if(nconnectedI .EQ. 0) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
totcolsTKI = 0
|
||||
rowsTKI = -1
|
||||
do j = 1,nconnectedI
|
||||
@ -1148,6 +1162,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
|
||||
! dims : (totcolsTKI, nconnectedI)
|
||||
allocate(GIJpqrs(totcolsTKI,nconnectedI)) ! gpqrs
|
||||
allocate(TKIGIJ(n_st,rowsTKI,nconnectedI)) ! TKI * gpqrs
|
||||
!print *,"\t---rowsTKI=",rowsTKI," totCols=",totcolsTKI
|
||||
|
||||
totcolsTKI = 0
|
||||
do j = 1,nconnectedI
|
||||
@ -1160,19 +1175,21 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
||||
allocate(CCmattmp(colsikpq,n_st))
|
||||
!do kk = 1,n_st
|
||||
!do m = 1,colsikpq
|
||||
! CCmattmp(m,kk) = psi_in(idxs_connectedI_alpha(j)+m-1,kk)
|
||||
!enddo
|
||||
!enddo
|
||||
do kk = 1,n_st
|
||||
do m = 1,colsikpq
|
||||
CCmattmp(m,kk) = psi_in(kk,idxs_connectedI_alpha(j)+m-1)
|
||||
enddo
|
||||
enddo
|
||||
do m = 1,colsikpq
|
||||
do l = 1,rowsTKI
|
||||
do kk = 1,n_st
|
||||
!tmpvar = CCmattmp(m,kk)
|
||||
tmpvar = CCmattmp(m,kk)
|
||||
do l = 1,rowsTKI
|
||||
!TKI(kk,l,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * tmpvar
|
||||
!TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * tmpvar
|
||||
TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * psi_in(kk,idxs_connectedI_alpha(j)+m-1)
|
||||
!TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * psi_in(kk,idxs_connectedI_alpha(j)+m-1)
|
||||
TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha)
|
||||
enddo
|
||||
TKI(kk,:,totcolsTKI+m) *= tmpvar
|
||||
enddo
|
||||
enddo
|
||||
deallocate(CCmattmp)
|
||||
|
@ -314,9 +314,9 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
!call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
|
||||
! call calculate_sigma_vector_cfg_nst(W_csf(1,shift+1),U_csf(1,shift+1),N_st_diag,sze_csf,1,sze_csf,0,1)
|
||||
! ! TODO : psi_det_size ? for psi_det
|
||||
!allocate(tmpW(sze_csf,N_st_diag))
|
||||
!!allocate(tmpW(sze_csf,N_st_diag))
|
||||
!!allocate(tmpU(sze_csf,N_st_diag))
|
||||
allocate(tmpW(N_st_diag,sze_csf))
|
||||
!allocate(tmpU(sze_csf,N_st_diag))
|
||||
allocate(tmpU(N_st_diag,sze_csf))
|
||||
do kk=1,N_st_diag
|
||||
do ii=1,sze_csf
|
||||
@ -341,9 +341,9 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
!call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift+1))
|
||||
!call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
|
||||
! call calculate_sigma_vector_cfg_nst(W_csf(1,shift+1),U_csf(1,shift+1),N_st_diag,sze_csf,1,sze_csf,0,1)
|
||||
!allocate(tmpW(sze_csf,N_st_diag))
|
||||
!!allocate(tmpW(sze_csf,N_st_diag))
|
||||
!!allocate(tmpU(sze_csf,N_st_diag))
|
||||
allocate(tmpW(N_st_diag,sze_csf))
|
||||
!allocate(tmpU(sze_csf,N_st_diag))
|
||||
allocate(tmpU(N_st_diag,sze_csf))
|
||||
do kk=1,N_st_diag
|
||||
do ii=1,sze_csf
|
||||
|
Loading…
Reference in New Issue
Block a user