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Added my configuration_CI_sigma_helpers.org
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@ -43,8 +43,10 @@ the input determinant \(|D_I\rangle\).
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integer*8 :: Jsomo
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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 :: ndiffAll
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integer :: i
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integer :: j
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@ -55,6 +57,7 @@ the input determinant \(|D_I\rangle\).
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integer :: countalphas
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logical :: pqAlreadyGenQ
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logical :: pqExistsQ
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logical :: ppExistsQ
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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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!print*,"Input cfg"
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@ -66,7 +69,7 @@ the input determinant \(|D_I\rangle\).
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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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do i = n_core_orb+1,n_core_orb + n_act_orb
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do i = 1,mo_num
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if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
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nholes += 1
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listholes(nholes) = i
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@ -74,7 +77,7 @@ the input determinant \(|D_I\rangle\).
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endif
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end do
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! holes in DOMO
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do i = n_core_orb+1,n_core_orb + n_act_orb
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do i = 1,mo_num
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if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
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nholes += 1
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listholes(nholes) = i
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@ -86,7 +89,7 @@ the input determinant \(|D_I\rangle\).
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listvmos = -1
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vmotype = -1
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nvmos = 0
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do i = n_core_orb+1,n_core_orb + n_act_orb
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do i = 1,mo_num
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!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
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if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0) then
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nvmos += 1
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@ -126,7 +129,7 @@ the input determinant \(|D_I\rangle\).
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p = listholes(i)
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do j = 1,nvmos
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q = listvmos(j)
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if(p == q) cycle
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if(p .EQ. q) cycle
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if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
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! SOMO -> VMO
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Jsomo = IBCLR(Isomo,p-1)
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@ -158,9 +161,12 @@ the input determinant \(|D_I\rangle\).
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do k = 1, idxI-1
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diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
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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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if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
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nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
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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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!print *,i,k,ndiffSOMO,ndiffDOMO
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!call debug_spindet(Jsomo,1)
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@ -171,11 +177,13 @@ the input determinant \(|D_I\rangle\).
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endif
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end do
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!print *,"(,",p,",",q,")",pqAlreadyGenQ
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if(pqAlreadyGenQ) cycle
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pqExistsQ = .FALSE.
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! now check if this exists in the selected list
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do k = idxI, N_configuration
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do k = idxI+1, N_configuration
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diffSOMO = IEOR(OR(reunion_of_act_virt_bitmask(1,1),Jsomo),psi_configuration(1,1,k))
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diffDOMO = IEOR(OR(reunion_of_act_virt_bitmask(1,1),Jdomo),psi_configuration(1,2,k))
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ndiffSOMO = POPCNT(diffSOMO)
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@ -236,8 +244,6 @@ the input determinant \(|D_I\rangle\).
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NalphaIcfg += 1
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!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg
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!call debug_spindet(Idomo,1)
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!call debug_spindet(Jdomo,1)
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alphasIcfg(1,1,NalphaIcfg) = Jsomo
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alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
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endif
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@ -287,6 +293,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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integer*8 :: diffDOMO
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integer :: ndiffSOMO
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integer :: ndiffDOMO
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integer :: nxordiffSOMODOMO
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integer :: 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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@ -316,7 +323,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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p = 0
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q = 0
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do i=idxI+1,N_configuration
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do i=idxI,N_configuration
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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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@ -330,8 +337,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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diffDOMO = IEOR(Idomo,Jdomo)
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ndiffSOMO = POPCNT(diffSOMO)
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ndiffDOMO = POPCNT(diffDOMO)
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if((ndiffSOMO + ndiffDOMO) .EQ. 0) cycle
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!print *,"-I--i=",i,diffSOMO,diffDOMO!Isomo,Jsomo,ndiffSOMO,ndiffDOMO
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nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
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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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!call debug_spindet(Isomo,1)
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@ -390,7 +396,58 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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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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print *,"------ > output p,q in obt=",p,q
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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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! 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 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(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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!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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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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!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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end do
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@ -468,6 +525,7 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
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qmodel = q
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if(p .EQ. q) then
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!print *,"input pq=",p,q,"extype=",extype
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pmodel = 1
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qmodel = 1
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else
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@ -501,12 +559,12 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
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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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if(p.LT.q) then
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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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@ -518,6 +576,15 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
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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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qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask)) + 1
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else
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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)) + 1
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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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endif
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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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657
src/determinants/configuration_CI_sigma_helpers.org
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657
src/determinants/configuration_CI_sigma_helpers.org
Normal file
@ -0,0 +1,657 @@
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#+title: Configuration Sigma Vector Helpers
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#+author: Vijay Gopal Chilkuri
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#+email: vijay.gopal.c@gmail.com
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* Generate the singly excited configurations on-the-fly
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The algorithm is based on the work by Garniron et. al. (see thesis Chap 5).
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The basic idea is to generate \(|\alpha\rangle\)'s on-the-fly.
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The algorithm is based on the idea of splitting the list of \(|\alpha\rangle\)'s
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into blocks associated with a selected determinant \(|D_I\rangle\).
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** Create a function to return a list of alphas
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Here we create a list of \(|\alpha\rangle\)'s associated with
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the input determinant \(|D_I\rangle\).
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#+begin_src f90 :main no :tangle configuration_CI_sigma_helpers.irp.f
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subroutine obtain_associated_alphaI(idxI, Icfg, alphasIcfg, NalphaIcfg, factor_alphaI)
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implicit none
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use bitmasks
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BEGIN_DOC
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! Documentation for alphasI
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! Returns the associated alpha's for
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! the input configuration Icfg.
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END_DOC
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integer,intent(in) :: idxI ! The id of the Ith CFG
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integer(bit_kind),intent(in) :: Icfg(N_int,2)
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integer,intent(out) :: NalphaIcfg
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real*8 ,intent(out) :: factor_alphaI(*)
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integer(bit_kind),intent(out) :: alphasIcfg(N_int,2,*)
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logical,dimension(:,:),allocatable :: tableUniqueAlphas
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integer :: listholes(mo_num)
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integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
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integer :: nholes
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integer :: nvmos
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integer :: listvmos(mo_num)
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integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
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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 :: 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 :: ndiffAll
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integer :: i
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integer :: j
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integer :: k
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integer :: hole
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integer :: p
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integer :: q
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integer :: countalphas
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logical :: pqAlreadyGenQ
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logical :: pqExistsQ
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logical :: ppExistsQ
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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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!print*,"Input cfg"
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!call debug_spindet(Isomo,1)
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!call debug_spindet(Idomo,1)
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!print*,n_act_orb, "monum=",mo_num," n_core=",n_core_orb
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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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do i = 1,mo_num
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if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
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nholes += 1
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listholes(nholes) = i
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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 i = 1,mo_num
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if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
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nholes += 1
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listholes(nholes) = i
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holetype(nholes) = 2
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endif
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end do
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! find vmos
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listvmos = -1
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vmotype = -1
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nvmos = 0
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do i = 1,mo_num
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!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
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if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0) then
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nvmos += 1
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listvmos(nvmos) = i
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vmotype(nvmos) = 1
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else if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0 ) then
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nvmos += 1
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listvmos(nvmos) = i
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vmotype(nvmos) = 2
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end if
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end do
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!print *,"Nvmo=",nvmos
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!print *,listvmos
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!print *,vmotype
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allocate(tableUniqueAlphas(mo_num,mo_num))
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tableUniqueAlphas = .FALSE.
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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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!print *,"Isomo"
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!call debug_spindet(Isomo,1)
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!call debug_spindet(Idomo,1)
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!print *,"Nholes=",nholes," Nvmos=",nvmos, " idxi=",idxI
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!do i = 1,nholes
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! print *,i,"->",listholes(i)
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!enddo
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!do i = 1,nvmos
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! print *,i,"->",listvmos(i)
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!enddo
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! TODO cfg_seniority_index
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do i = 1,nholes
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p = listholes(i)
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do j = 1,nvmos
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q = listvmos(j)
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if(p .EQ. q) cycle
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if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
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! SOMO -> VMO
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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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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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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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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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else
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print*,"Something went wrong in obtain_associated_alphaI"
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endif
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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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diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
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diffDOMO = IEOR(Jdomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
|
||||
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
|
||||
ndiffSOMO = POPCNT(diffSOMO)
|
||||
ndiffDOMO = POPCNT(diffDOMO)
|
||||
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
|
||||
!if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
|
||||
if((ndiffSOMO+ndiffDOMO) .EQ. 0) then
|
||||
pqAlreadyGenQ = .TRUE.
|
||||
ppExistsQ = .TRUE.
|
||||
EXIT
|
||||
endif
|
||||
if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
|
||||
pqAlreadyGenQ = .TRUE.
|
||||
!ppExistsQ = .TRUE.
|
||||
!print *,i,k,ndiffSOMO,ndiffDOMO
|
||||
!call debug_spindet(Jsomo,1)
|
||||
!call debug_spindet(Jdomo,1)
|
||||
!call debug_spindet(iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)),1)
|
||||
!call debug_spindet(iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)),1)
|
||||
EXIT
|
||||
endif
|
||||
end do
|
||||
|
||||
!print *,"(,",p,",",q,")",pqAlreadyGenQ
|
||||
|
||||
if(pqAlreadyGenQ) cycle
|
||||
|
||||
pqExistsQ = .FALSE.
|
||||
! now check if this exists in the selected list
|
||||
!do k = idxI+1, N_configuration
|
||||
! diffSOMO = IEOR(OR(reunion_of_act_virt_bitmask(1,1),Jsomo),psi_configuration(1,1,k))
|
||||
! diffDOMO = IEOR(OR(reunion_of_act_virt_bitmask(1,1),Jdomo),psi_configuration(1,2,k))
|
||||
! ndiffSOMO = POPCNT(diffSOMO)
|
||||
! ndiffDOMO = POPCNT(diffDOMO)
|
||||
! if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
|
||||
! pqExistsQ = .TRUE.
|
||||
! EXIT
|
||||
! endif
|
||||
!end do
|
||||
|
||||
if(.NOT. pqExistsQ) then
|
||||
tableUniqueAlphas(p,q) = .TRUE.
|
||||
!print *,p,q
|
||||
!call debug_spindet(Jsomo,1)
|
||||
!call debug_spindet(Jdomo,1)
|
||||
endif
|
||||
end do
|
||||
end do
|
||||
|
||||
!print *,tableUniqueAlphas(:,:)
|
||||
|
||||
! prune list of alphas
|
||||
Isomo = Icfg(1,1)
|
||||
Idomo = Icfg(1,2)
|
||||
Jsomo = Icfg(1,1)
|
||||
Jdomo = Icfg(1,2)
|
||||
NalphaIcfg = 0
|
||||
do i = 1, nholes
|
||||
p = listholes(i)
|
||||
do j = 1, nvmos
|
||||
q = listvmos(j)
|
||||
if(p .EQ. q) cycle
|
||||
if(tableUniqueAlphas(p,q)) then
|
||||
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
|
||||
! SOMO -> VMO
|
||||
Jsomo = IBCLR(Isomo,p-1)
|
||||
Jsomo = IBSET(Jsomo,q-1)
|
||||
Jdomo = Idomo
|
||||
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
|
||||
! SOMO -> SOMO
|
||||
Jsomo = IBCLR(Isomo,p-1)
|
||||
Jsomo = IBCLR(Jsomo,q-1)
|
||||
Jdomo = IBSET(Idomo,q-1)
|
||||
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
|
||||
! DOMO -> VMO
|
||||
Jsomo = IBSET(Isomo,p-1)
|
||||
Jsomo = IBSET(Jsomo,q-1)
|
||||
Jdomo = IBCLR(Idomo,p-1)
|
||||
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
|
||||
! DOMO -> SOMO
|
||||
Jsomo = IBSET(Isomo,p-1)
|
||||
Jsomo = IBCLR(Jsomo,q-1)
|
||||
Jdomo = IBCLR(Idomo,p-1)
|
||||
Jdomo = IBSET(Jdomo,q-1)
|
||||
else
|
||||
print*,"Something went wrong in obtain_associated_alphaI"
|
||||
endif
|
||||
|
||||
! SOMO
|
||||
NalphaIcfg += 1
|
||||
!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg
|
||||
alphasIcfg(1,1,NalphaIcfg) = Jsomo
|
||||
alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
|
||||
endif
|
||||
end do
|
||||
end do
|
||||
|
||||
! Check if this Icfg has been previously generated as a mono
|
||||
ppExistsQ = .False.
|
||||
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
|
||||
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
|
||||
do k = 1, idxI-1
|
||||
diffSOMO = IEOR(Isomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
|
||||
diffDOMO = IEOR(Idomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
|
||||
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
|
||||
ndiffSOMO = POPCNT(diffSOMO)
|
||||
ndiffDOMO = POPCNT(diffDOMO)
|
||||
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
|
||||
if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
|
||||
ppExistsQ = .TRUE.
|
||||
EXIT
|
||||
endif
|
||||
end do
|
||||
! Diagonal part (pp,qq)
|
||||
if(nholes > 0 .AND. (.NOT. ppExistsQ))then
|
||||
! SOMO
|
||||
NalphaIcfg += 1
|
||||
!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg
|
||||
!call debug_spindet(Idomo,1)
|
||||
!call debug_spindet(Jdomo,1)
|
||||
alphasIcfg(1,1,NalphaIcfg) = Icfg(1,1)
|
||||
alphasIcfg(1,2,NalphaIcfg) = Icfg(1,2)
|
||||
endif
|
||||
|
||||
end subroutine
|
||||
#+end_src
|
||||
|
||||
** Given an \(\alpha\) CFG, return all the \(|I\rangle\) CFGs
|
||||
|
||||
Next step is to obtain the connected CFGs \(|I\rangle\) that belong to the selected space
|
||||
given a RI configuration \(|\alpha\rangle\).
|
||||
|
||||
#+begin_src f90 :main no :tangle ../cfgCI/obtain_I_foralpha.irp.f
|
||||
subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes, diagfactors)
|
||||
implicit none
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! Documentation for obtain_connected_I_foralpha
|
||||
! This function returns all those selected configurations
|
||||
! which are connected to the input configuration
|
||||
! Ialpha by a single excitation.
|
||||
!
|
||||
! The type of excitations are ordered as follows:
|
||||
! Type 1 - SOMO -> SOMO
|
||||
! Type 2 - DOMO -> VMO
|
||||
! Type 3 - SOMO -> VMO
|
||||
! Type 4 - DOMO -> SOMO
|
||||
!
|
||||
! Order of operators
|
||||
! \alpha> = a^\dag_p a_q |I> = E_pq |I>
|
||||
END_DOC
|
||||
integer ,intent(in) :: idxI
|
||||
integer(bit_kind),intent(in) :: Ialpha(N_int,2)
|
||||
integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
|
||||
integer ,intent(out) :: idxs_connectedI(*)
|
||||
integer,intent(out) :: nconnectedI
|
||||
integer,intent(out) :: excitationIds(2,*)
|
||||
integer,intent(out) :: excitationTypes(*)
|
||||
real*8 ,intent(out) :: diagfactors(*)
|
||||
integer*8 :: Idomo
|
||||
integer*8 :: Isomo
|
||||
integer*8 :: Jdomo
|
||||
integer*8 :: Jsomo
|
||||
integer*8 :: IJsomo
|
||||
integer*8 :: diffSOMO
|
||||
integer*8 :: diffDOMO
|
||||
integer*8 :: xordiffSOMODOMO
|
||||
integer :: ndiffSOMO
|
||||
integer :: ndiffDOMO
|
||||
integer :: nxordiffSOMODOMO
|
||||
integer :: ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
|
||||
integer :: listholes(mo_num)
|
||||
integer :: holetype(mo_num)
|
||||
|
||||
nconnectedI = 0
|
||||
|
||||
p = 0
|
||||
q = 0
|
||||
do i=idxI,N_configuration
|
||||
Isomo = Ialpha(1,1)
|
||||
Idomo = Ialpha(1,2)
|
||||
Jsomo = psi_configuration(1,1,i)
|
||||
Jdomo = psi_configuration(1,2,i)
|
||||
!call debug_spindet(Isomo,1)
|
||||
!call debug_spindet(Idomo,1)
|
||||
!print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
|
||||
!call debug_spindet(Jsomo,1)
|
||||
!call debug_spindet(Jdomo,1)
|
||||
diffSOMO = IEOR(Isomo,Jsomo)
|
||||
diffDOMO = IEOR(Idomo,Jdomo)
|
||||
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
|
||||
ndiffSOMO = POPCNT(diffSOMO)
|
||||
ndiffDOMO = POPCNT(diffDOMO)
|
||||
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
|
||||
!print *,"-I--i=",i,ndiffSOMO,ndiffDOMO,nxordiffSOMODOMO!Isomo,Jsomo,ndiffSOMO,ndiffDOMO
|
||||
!if((ndiffSOMO + ndiffDOMO) .EQ. 0) cycle
|
||||
!print *,POPCNT(IEOR(diffSOMO,diffDOMO)), ndiffDOMO
|
||||
!if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
|
||||
if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
|
||||
!call debug_spindet(Isomo,1)
|
||||
!call debug_spindet(Idomo,1)
|
||||
!print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
|
||||
!call debug_spindet(Jsomo,1)
|
||||
!call debug_spindet(Jdomo,1)
|
||||
select case(ndiffDOMO)
|
||||
case (0)
|
||||
! SOMO -> VMO
|
||||
!print *,"obt SOMO -> VMO"
|
||||
extyp = 3
|
||||
IJsomo = IEOR(Isomo, Jsomo)
|
||||
p = TRAILZ(IAND(Isomo,IJsomo)) + 1
|
||||
IJsomo = IBCLR(IJsomo,p-1)
|
||||
q = TRAILZ(IJsomo) + 1
|
||||
case (1)
|
||||
! DOMO -> VMO
|
||||
! or
|
||||
! SOMO -> SOMO
|
||||
nsomoJ = POPCNT(Jsomo)
|
||||
nsomoalpha = POPCNT(Isomo)
|
||||
if(nsomoJ .GT. nsomoalpha) then
|
||||
! DOMO -> VMO
|
||||
!print *,"obt DOMO -> VMO"
|
||||
extyp = 2
|
||||
p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
|
||||
Isomo = IEOR(Isomo, Jsomo)
|
||||
Isomo = IBCLR(Isomo,p-1)
|
||||
q = TRAILZ(Isomo) + 1
|
||||
else
|
||||
! SOMO -> SOMO
|
||||
!print *,"obt SOMO -> SOMO"
|
||||
extyp = 1
|
||||
q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
|
||||
Isomo = IEOR(Isomo, Jsomo)
|
||||
Isomo = IBCLR(Isomo,q-1)
|
||||
p = TRAILZ(Isomo) + 1
|
||||
end if
|
||||
case (2)
|
||||
! DOMO -> SOMO
|
||||
!print *,"obt DOMO -> SOMO"
|
||||
extyp = 4
|
||||
IJsomo = IEOR(Isomo, Jsomo)
|
||||
p = TRAILZ(IAND(Jsomo,IJsomo)) + 1
|
||||
IJsomo = IBCLR(IJsomo,p-1)
|
||||
q = TRAILZ(IJsomo) + 1
|
||||
case default
|
||||
print *,"something went wront in get connectedI"
|
||||
end select
|
||||
starti = psi_config_data(i,1)
|
||||
endi = psi_config_data(i,2)
|
||||
nconnectedI += 1
|
||||
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
|
||||
idxs_connectedI(nconnectedI)=starti
|
||||
excitationIds(1,nconnectedI)=p
|
||||
excitationIds(2,nconnectedI)=q
|
||||
excitationTypes(nconnectedI) = extyp
|
||||
diagfactors(nconnectedI) = 1.0d0
|
||||
!print *,"------ > output p,q in obt=",p,q
|
||||
else if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
|
||||
! find out all pq holes possible
|
||||
nholes = 0
|
||||
! holes in SOMO
|
||||
Isomo = psi_configuration(1,1,i)
|
||||
Idomo = psi_configuration(1,2,i)
|
||||
do ii = 1,mo_num
|
||||
if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
|
||||
nholes += 1
|
||||
listholes(nholes) = ii
|
||||
holetype(nholes) = 1
|
||||
endif
|
||||
end do
|
||||
! holes in DOMO
|
||||
do ii = 1,mo_num
|
||||
if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
|
||||
nholes += 1
|
||||
listholes(nholes) = ii
|
||||
holetype(nholes) = 2
|
||||
endif
|
||||
end do
|
||||
|
||||
do k=1,nholes
|
||||
p = listholes(k)
|
||||
q = p
|
||||
extyp = 1
|
||||
if(holetype(k) .EQ. 1) then
|
||||
starti = psi_config_data(i,1)
|
||||
endi = psi_config_data(i,2)
|
||||
nconnectedI += 1
|
||||
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
|
||||
idxs_connectedI(nconnectedI)=starti
|
||||
excitationIds(1,nconnectedI)=p
|
||||
excitationIds(2,nconnectedI)=q
|
||||
excitationTypes(nconnectedI) = extyp
|
||||
diagfactors(nconnectedI) = 1.0d0
|
||||
!print *,"------ > output p,q in obt=",p,q
|
||||
else
|
||||
starti = psi_config_data(i,1)
|
||||
endi = psi_config_data(i,2)
|
||||
nconnectedI += 1
|
||||
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
|
||||
idxs_connectedI(nconnectedI)=starti
|
||||
excitationIds(1,nconnectedI)=p
|
||||
excitationIds(2,nconnectedI)=q
|
||||
excitationTypes(nconnectedI) = extyp
|
||||
diagfactors(nconnectedI) = 2.0d0
|
||||
!print *,"------ > output p,q in obt=",p,q
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
end do
|
||||
|
||||
end subroutine obtain_connected_I_foralpha
|
||||
#+end_src
|
||||
|
||||
#+begin_src fortran
|
||||
print *,TRAILZ(8)
|
||||
print *,IBCLR(8,TRAILZ(9))
|
||||
print *,TRAILZ(IBCLR(8,TRAILZ(9)))
|
||||
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
| 3 |
|
||||
| 8 |
|
||||
| 3 |
|
||||
|
||||
** Function to get the NSOMOs (seniority)
|
||||
|
||||
#+begin_src f90 :main no :tangle configuration_CI_sigma_helpers.irp.f
|
||||
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
|
||||
#+end_src
|
||||
|
||||
** Function to convert p,q to model space ids
|
||||
|
||||
This function converts the real orbital ids \(i,j\) to model
|
||||
space ids \(p,q\) which depend only on the number of somos.
|
||||
|
||||
#+begin_src f90 :main no :tangle configuration_CI_sigma_helpers.irp.f
|
||||
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
|
||||
!print *,"input pq=",p,q,"extype=",extype
|
||||
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)
|
||||
if(p.LT.q) then
|
||||
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)) + 1
|
||||
else
|
||||
mask = ISHFT(1_8,p) - 1
|
||||
Isomo = IAND(Isomo,mask)
|
||||
pmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask)) + 1
|
||||
mask = ISHFT(1_8,q) - 1
|
||||
Jsomo = IAND(Jsomo,mask)
|
||||
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
|
||||
endif
|
||||
case (4)
|
||||
! DOMO -> SOMO
|
||||
! remove all domos except one at p
|
||||
!print *,"type -> DOMO -> SOMO"
|
||||
!Isomo = IEOR(Isomo,Jsomo)
|
||||
if(p.LT.q) then
|
||||
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)) + 1
|
||||
else
|
||||
mask = ISHFT(1_8,p) - 1
|
||||
Jsomo = IAND(Jsomo,mask)
|
||||
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask)) + 1
|
||||
mask = ISHFT(1_8,q) - 1
|
||||
Isomo = IAND(Isomo,mask)
|
||||
qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
|
||||
endif
|
||||
case default
|
||||
print *,"something is wrong in convertOrbIdsToModelSpaceIds"
|
||||
end select
|
||||
endif
|
||||
!print *,p,q,"model ids=",pmodel,qmodel
|
||||
end subroutine convertOrbIdsToModelSpaceIds
|
||||
#+end_src
|
||||
|
||||
#+begin_src fortran
|
||||
integer :: i
|
||||
integer :: count
|
||||
integer :: mask
|
||||
integer :: isomo
|
||||
count = 0
|
||||
mask = ISHFT(1_8,5)-1
|
||||
print *,mask
|
||||
print *,POPCNT(mask)
|
||||
isomo = 144
|
||||
isomo = IAND(isomo,mask)
|
||||
print *,isomo
|
||||
print *,XOR(isomo,mask)
|
||||
print *,POPCNT(mask) - POPCNT(XOR(isomo,mask))
|
||||
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
| 31 |
|
||||
| 5 |
|
||||
| 16 |
|
||||
| 15 |
|
||||
| 1 |
|
||||
|
||||
#+begin_src fortran
|
||||
print *,IBSET(0_8,4)-1
|
||||
print *,POPCNT(IBSET(0_8,4)-1) - POPCNT(IAND(716,IBSET(0_8,4)-1))
|
||||
print *,POPCNT(IBSET(0_8,8)-1) - POPCNT(IAND(716,IBSET(0_8,8)-1))
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
| 15 |
|
||||
| 2 |
|
||||
| 4 |
|
Loading…
Reference in New Issue
Block a user