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398 lines
14 KiB
Fortran
398 lines
14 KiB
Fortran
subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI, nconnectedI,ntotalconnectedI)
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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,intent(out) :: ntotalconnectedI
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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 :: iii,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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ntotalconnectedI = 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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ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
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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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ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
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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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ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
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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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ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
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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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ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
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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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! find out all pq holes possible
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nholes = 0
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! holes in SOMO
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Isomo = psi_configuration(1,1,i)
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Idomo = psi_configuration(1,2,i)
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do iii = 1,n_act_orb
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ii = list_act(iii)
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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 iii = 1,n_act_orb
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ii = list_act(iii)
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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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ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1)*nholes)
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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(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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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(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(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 :: iii,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_alpha
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integer*8 :: MS
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MS = elec_alpha_num-elec_beta_num
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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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if (N_int > 1) stop 'obtain_connected_i_foralpha : N_int > 1'
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do i=idxI,end_index
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Isomo = Ialpha(1,1)
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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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! Check for Minimal alpha electrons (MS)
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if(POPCNT(Isomo).lt.MS)then
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cycle
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endif
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diffSOMO = IEOR(Isomo,Jsomo)
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ndiffSOMO = POPCNT(diffSOMO)
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!if(idxI.eq.1)then
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! print *," \t idxI=",i," diffS=",ndiffSOMO," popJs=", POPCNT(Jsomo)," popIs=",POPCNT(Isomo)
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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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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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!IRP_IF WITHOUT_TRAILZ
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! p = (popcnt(ieor( IAND(Isomo,IJsomo) , IAND(Isomo,IJsomo) -1))-1) + 1
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!IRP_ELSE
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p = TRAILZ(IAND(Isomo,IJsomo)) + 1
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!IRP_ENDIF
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IJsomo = IBCLR(IJsomo,p-1)
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!IRP_IF WITHOUT_TRAILZ
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! q = (popcnt(ieor(IJsomo,IJsomo-1))-1) + 1
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!IRP_ELSE
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q = TRAILZ(IJsomo) + 1
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!IRP_ENDIF
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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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!IRP_IF WITHOUT_TRAILZ
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! p = (popcnt(ieor( IEOR(Idomo,Jdomo),IEOR(Idomo,Jdomo) -1))-1) + 1
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!IRP_ELSE
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p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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!IRP_ENDIF
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IBCLR(Isomo,p-1)
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!IRP_IF WITHOUT_TRAILZ
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! q = (popcnt(ieor(Isomo,Isomo-1))-1) + 1
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!IRP_ELSE
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q = TRAILZ(Isomo) + 1
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!IRP_ENDIF
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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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!IRP_IF WITHOUT_TRAILZ
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! q = (popcnt(ieor( IEOR(Idomo,Jdomo), IEOR(Idomo,Jdomo)-1))-1) + 1
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!IRP_ELSE
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q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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!IRP_ENDIF
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IBCLR(Isomo,q-1)
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!IRP_IF WITHOUT_TRAILZ
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! p = (popcnt(ieor(Isomo,Isomo-1))-1) + 1
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!IRP_ELSE
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p = TRAILZ(Isomo) + 1
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!IRP_ENDIF
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! Check for Minimal alpha electrons (MS)
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!if(POPCNT(Isomo).lt.MS)then
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! cycle
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!endif
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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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!IRP_IF WITHOUT_TRAILZ
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! p = (popcnt(ieor( IAND(Jsomo,IJsomo), IAND(Jsomo,IJsomo)-1))-1) + 1
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!IRP_ELSE
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p = TRAILZ(IAND(Jsomo,IJsomo)) + 1
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!IRP_ENDIF
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IJsomo = IBCLR(IJsomo,p-1)
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!IRP_IF WITHOUT_TRAILZ
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! q = (popcnt(ieor( IJsomo , IJsomo -1))-1) + 1
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!IRP_ELSE
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q = TRAILZ(IJsomo) + 1
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!IRP_ENDIF
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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(i,1)
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endi = psi_config_data(i,2)
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nconnectedI += 1
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do k=1,N_int
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connectedI(k,1,nconnectedI) = psi_configuration(k,1,i)
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connectedI(k,2,nconnectedI) = psi_configuration(k,2,i)
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enddo
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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 = psi_configuration(1,1,i)
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Idomo = psi_configuration(1,2,i)
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do iii = 1,n_act_orb
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ii = list_act(iii)
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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 iii = 1,n_act_orb
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ii = list_act(iii)
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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(i,1)
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endi = psi_config_data(i,2)
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,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(i,1)
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endi = psi_config_data(i,2)
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,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
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