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https://github.com/QuantumPackage/qp2.git
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336 lines
11 KiB
Fortran
336 lines
11 KiB
Fortran
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 :: ndiffSOMO
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integer :: ndiffDOMO
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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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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 = n_core_orb+1,n_core_orb + n_act_orb
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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 = n_core_orb+1,n_core_orb + n_act_orb
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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 = n_core_orb+1,n_core_orb + n_act_orb
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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 == 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)))
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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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pqAlreadyGenQ = .TRUE.
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!print *,i,k,ndiffSOMO,ndiffDOMO
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Jdomo,1)
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!call debug_spindet(iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)),1)
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!call debug_spindet(iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)),1)
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EXIT
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endif
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end do
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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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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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ndiffDOMO = POPCNT(diffDOMO)
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if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
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pqExistsQ = .TRUE.
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EXIT
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endif
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end do
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if(.NOT. pqExistsQ) then
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tableUniqueAlphas(p,q) = .TRUE.
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!print *,p,q
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Jdomo,1)
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endif
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end do
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end do
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!print *,tableUniqueAlphas(:,:)
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! prune list of alphas
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Isomo = Icfg(1,1)
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Idomo = Icfg(1,2)
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Jsomo = Icfg(1,1)
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Jdomo = Icfg(1,2)
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NalphaIcfg = 0
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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(tableUniqueAlphas(p,q)) then
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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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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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end do
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end do
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end subroutine
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function getNSOMO(Icfg) result(NSOMO)
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implicit none
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integer(bit_kind),intent(in) :: Icfg(N_int,2)
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integer :: NSOMO
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integer :: i
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NSOMO = 0
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do i = 1,N_int
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NSOMO += POPCNT(Icfg(i,1))
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enddo
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end function getNSOMO
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subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmodel)
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implicit none
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BEGIN_DOC
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! This function converts the orbital ids
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! in real space to those used in model space
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! in order to identify the matrices required
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! for the calculation of MEs.
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!
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! The type of excitations are ordered as follows:
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! Type 1 - SOMO -> SOMO
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! Type 2 - DOMO -> VMO
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! Type 3 - SOMO -> VMO
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! Type 4 - DOMO -> SOMO
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END_DOC
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integer(bit_kind),intent(in) :: Ialpha(N_int,2)
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integer(bit_kind),intent(in) :: Jcfg(N_int,2)
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integer,intent(in) :: p,q
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integer,intent(in) :: extype
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integer,intent(out) :: pmodel,qmodel
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integer*8 :: Isomo
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integer*8 :: Idomo
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integer*8 :: Jsomo
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integer*8 :: Jdomo
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integer*8 :: mask
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integer*8 :: Isomotmp
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integer*8 :: Jsomotmp
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integer :: pos0,pos0prev
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! TODO Flag (print) when model space indices is > 64
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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Jsomo = Jcfg(1,1)
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Jdomo = Jcfg(1,2)
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pos0prev = 0
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pmodel = p
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qmodel = q
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if(p .EQ. q) then
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pmodel = 1
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qmodel = 1
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else
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!print *,"input pq=",p,q,"extype=",extype
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!call debug_spindet(Isomo,1)
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!call debug_spindet(Idomo,1)
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Jdomo,1)
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select case(extype)
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case (1)
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! SOMO -> SOMO
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! remove all domos
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!print *,"type -> SOMO -> SOMO"
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mask = ISHFT(1_8,p) - 1
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Isomotmp = IAND(Isomo,mask)
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pmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
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mask = ISHFT(1_8,q) - 1
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Isomotmp = IAND(Isomo,mask)
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qmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
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case (2)
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! DOMO -> VMO
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! remove all domos except one at p
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!print *,"type -> DOMO -> VMO"
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mask = ISHFT(1_8,p) - 1
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Jsomotmp = IAND(Jsomo,mask)
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pmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
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mask = ISHFT(1_8,q) - 1
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Jsomotmp = IAND(Jsomo,mask)
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qmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
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case (3)
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! SOMO -> VMO
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!print *,"type -> SOMO -> VMO"
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!Isomo = IEOR(Isomo,Jsomo)
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mask = ISHFT(1_8,p) - 1
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Isomo = IAND(Isomo,mask)
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pmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
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mask = ISHFT(1_8,q) - 1
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Jsomo = IAND(Jsomo,mask)
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qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
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case (4)
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! DOMO -> SOMO
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! remove all domos except one at p
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!print *,"type -> DOMO -> SOMO"
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!Isomo = IEOR(Isomo,Jsomo)
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mask = ISHFT(1_8,p) - 1
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Jsomo = IAND(Jsomo,mask)
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pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
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mask = ISHFT(1_8,q) - 1
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Isomo = IAND(Isomo,mask)
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qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
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case default
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print *,"something is wrong in convertOrbIdsToModelSpaceIds"
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end select
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endif
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!print *,p,q,"model ids=",pmodel,qmodel
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end subroutine convertOrbIdsToModelSpaceIds
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