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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
This commit is contained in:
commit
46e425941c
@ -1,3 +1,272 @@
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subroutine obtain_associated_alphaI(idxI, Icfg, alphasIcfg, NalphaIcfg)
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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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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)))
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xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
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ndiffSOMO = POPCNT(diffSOMO)
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ndiffDOMO = POPCNT(diffDOMO)
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nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
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!if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
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if((ndiffSOMO+ndiffDOMO) .EQ. 0) then
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pqAlreadyGenQ = .TRUE.
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ppExistsQ = .TRUE.
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EXIT
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endif
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if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
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pqAlreadyGenQ = .TRUE.
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!ppExistsQ = .TRUE.
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!print *,i,k,ndiffSOMO,ndiffDOMO
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!call debug_spindet(Jsomo,1)
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!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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!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+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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! 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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! SOMO
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NalphaIcfg += 1
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!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg
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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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! Check if this Icfg has been previously generated as a mono
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ppExistsQ = .False.
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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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do k = 1, idxI-1
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diffSOMO = IEOR(Isomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
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diffDOMO = IEOR(Idomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
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xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
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ndiffSOMO = POPCNT(diffSOMO)
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ndiffDOMO = POPCNT(diffDOMO)
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nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
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if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
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ppExistsQ = .TRUE.
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EXIT
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endif
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end do
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! Diagonal part (pp,qq)
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if(nholes > 0 .AND. (.NOT. ppExistsQ))then
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! SOMO
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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) = Icfg(1,1)
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alphasIcfg(1,2,NalphaIcfg) = Icfg(1,2)
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endif
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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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@ -28,11 +297,18 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
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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(bit_kind) :: Isomo(N_int)
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!integer(bit_kind) :: Idomo(N_int)
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!integer(bit_kind) :: Jsomo(N_int)
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!integer(bit_kind) :: Jdomo(N_int)
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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 :: iint, ipos
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!integer(bit_kind) :: Isomotmp(N_int)
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!integer(bit_kind) :: Jsomotmp(N_int)
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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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@ -50,11 +326,6 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
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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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@ -80,23 +351,41 @@ 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
|
||||
Jsomo = IAND(Jsomo,mask)
|
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qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask)) + 1
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else
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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)) + 1
|
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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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endif
|
||||
case (4)
|
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! DOMO -> SOMO
|
||||
! remove all domos except one at p
|
||||
!print *,"type -> DOMO -> SOMO"
|
||||
!Isomo = IEOR(Isomo,Jsomo)
|
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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
|
||||
|
@ -43,8 +43,10 @@ the input determinant \(|D_I\rangle\).
|
||||
integer*8 :: Jsomo
|
||||
integer*8 :: diffSOMO
|
||||
integer*8 :: diffDOMO
|
||||
integer*8 :: xordiffSOMODOMO
|
||||
integer :: ndiffSOMO
|
||||
integer :: ndiffDOMO
|
||||
integer :: nxordiffSOMODOMO
|
||||
integer :: ndiffAll
|
||||
integer :: i
|
||||
integer :: j
|
||||
@ -55,6 +57,7 @@ the input determinant \(|D_I\rangle\).
|
||||
integer :: countalphas
|
||||
logical :: pqAlreadyGenQ
|
||||
logical :: pqExistsQ
|
||||
logical :: ppExistsQ
|
||||
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
|
||||
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
|
||||
!print*,"Input cfg"
|
||||
@ -66,7 +69,7 @@ the input determinant \(|D_I\rangle\).
|
||||
! find out all pq holes possible
|
||||
nholes = 0
|
||||
! holes in SOMO
|
||||
do i = n_core_orb+1,n_core_orb + n_act_orb
|
||||
do i = 1,mo_num
|
||||
if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
|
||||
nholes += 1
|
||||
listholes(nholes) = i
|
||||
@ -74,7 +77,7 @@ the input determinant \(|D_I\rangle\).
|
||||
endif
|
||||
end do
|
||||
! holes in DOMO
|
||||
do i = n_core_orb+1,n_core_orb + n_act_orb
|
||||
do i = 1,mo_num
|
||||
if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
|
||||
nholes += 1
|
||||
listholes(nholes) = i
|
||||
@ -86,7 +89,7 @@ the input determinant \(|D_I\rangle\).
|
||||
listvmos = -1
|
||||
vmotype = -1
|
||||
nvmos = 0
|
||||
do i = n_core_orb+1,n_core_orb + n_act_orb
|
||||
do i = 1,mo_num
|
||||
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
|
||||
if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0) then
|
||||
nvmos += 1
|
||||
@ -126,7 +129,7 @@ the input determinant \(|D_I\rangle\).
|
||||
p = listholes(i)
|
||||
do j = 1,nvmos
|
||||
q = listvmos(j)
|
||||
if(p == q) cycle
|
||||
if(p .EQ. q) cycle
|
||||
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
|
||||
! SOMO -> VMO
|
||||
Jsomo = IBCLR(Isomo,p-1)
|
||||
@ -158,10 +161,19 @@ the input determinant \(|D_I\rangle\).
|
||||
do k = 1, idxI-1
|
||||
diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
|
||||
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)
|
||||
if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
|
||||
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)
|
||||
@ -171,20 +183,22 @@ the input determinant \(|D_I\rangle\).
|
||||
endif
|
||||
end do
|
||||
|
||||
!print *,"(,",p,",",q,")",pqAlreadyGenQ
|
||||
|
||||
if(pqAlreadyGenQ) cycle
|
||||
|
||||
pqExistsQ = .FALSE.
|
||||
! now check if this exists in the selected list
|
||||
do k = idxI, 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
|
||||
!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.
|
||||
@ -234,16 +248,42 @@ the input determinant \(|D_I\rangle\).
|
||||
print*,"Something went wrong in obtain_associated_alphaI"
|
||||
endif
|
||||
|
||||
! 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) = 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
|
||||
|
||||
@ -253,7 +293,7 @@ Next step is to obtain the connected CFGs \(|I\rangle\) that belong to the selec
|
||||
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)
|
||||
subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes, diagfactors)
|
||||
implicit none
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
@ -278,6 +318,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, 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
|
||||
@ -285,38 +326,19 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
|
||||
integer*8 :: IJsomo
|
||||
integer*8 :: diffSOMO
|
||||
integer*8 :: diffDOMO
|
||||
integer*8 :: xordiffSOMODOMO
|
||||
integer :: ndiffSOMO
|
||||
integer :: ndiffDOMO
|
||||
integer :: i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
|
||||
integer :: nxordiffSOMODOMO
|
||||
integer :: ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
|
||||
integer :: listholes(mo_num)
|
||||
integer :: holetype(mo_num)
|
||||
|
||||
! find out all pq holes possible
|
||||
nholes = 0
|
||||
! holes in SOMO
|
||||
Isomo = psi_configuration(1,1,idxI)
|
||||
Idomo = psi_configuration(1,2,idxI)
|
||||
do i = n_core_orb+1,n_core_orb + n_act_orb
|
||||
if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
|
||||
nholes += 1
|
||||
listholes(nholes) = i
|
||||
holetype(nholes) = 1
|
||||
endif
|
||||
end do
|
||||
! holes in DOMO
|
||||
do i = n_core_orb+1,n_core_orb + n_act_orb
|
||||
if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
|
||||
nholes += 1
|
||||
listholes(nholes) = i
|
||||
holetype(nholes) = 2
|
||||
endif
|
||||
end do
|
||||
|
||||
nconnectedI = 0
|
||||
|
||||
p = 0
|
||||
q = 0
|
||||
do i=idxI+1,N_configuration
|
||||
do i=idxI,N_configuration
|
||||
Isomo = Ialpha(1,1)
|
||||
Idomo = Ialpha(1,2)
|
||||
Jsomo = psi_configuration(1,1,i)
|
||||
@ -328,12 +350,15 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
|
||||
!call debug_spindet(Jdomo,1)
|
||||
diffSOMO = IEOR(Isomo,Jsomo)
|
||||
diffDOMO = IEOR(Idomo,Jdomo)
|
||||
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
|
||||
ndiffSOMO = POPCNT(diffSOMO)
|
||||
ndiffDOMO = POPCNT(diffDOMO)
|
||||
if((ndiffSOMO + ndiffDOMO) .EQ. 0) cycle
|
||||
!print *,"-I--i=",i,diffSOMO,diffDOMO!Isomo,Jsomo,ndiffSOMO,ndiffDOMO
|
||||
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(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
|
||||
@ -390,7 +415,58 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
|
||||
excitationIds(1,nconnectedI)=p
|
||||
excitationIds(2,nconnectedI)=q
|
||||
excitationTypes(nconnectedI) = extyp
|
||||
print *,"------ > output p,q in obt=",p,q
|
||||
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
|
||||
|
||||
@ -468,6 +544,7 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
|
||||
qmodel = q
|
||||
|
||||
if(p .EQ. q) then
|
||||
!print *,"input pq=",p,q,"extype=",extype
|
||||
pmodel = 1
|
||||
qmodel = 1
|
||||
else
|
||||
@ -501,23 +578,41 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
|
||||
! 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
|
||||
|
@ -10,7 +10,7 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
|
||||
integer, intent(in) :: N_st
|
||||
double precision, intent(in) :: psi_coef_det_in(N_det,N_st)
|
||||
double precision, intent(out) :: psi_coef_cfg_out(n_CSF,N_st)
|
||||
integer*8 :: Isomo, Idomo, mask
|
||||
integer*8 :: Isomo, Idomo
|
||||
integer(bit_kind) :: Ialpha(N_int) ,Ibeta(N_int)
|
||||
integer :: rows, cols, i, j, k
|
||||
integer :: startdet, enddet
|
||||
@ -65,7 +65,7 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
|
||||
countcsf += bfIcfg
|
||||
enddo
|
||||
|
||||
end
|
||||
end subroutine convertWFfromDETtoCSF
|
||||
|
||||
|
||||
subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
|
||||
@ -138,11 +138,4 @@ subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
|
||||
deallocate(tempBuffer)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
end subroutine convertCSFtoDET
|
||||
|
@ -27,6 +27,7 @@
|
||||
integer ncfgpersomo
|
||||
detDimperBF = 0
|
||||
MS = elec_alpha_num-elec_beta_num
|
||||
!print *,"NSOMOMax=",NSOMOMax, cfg_seniority_index(0)
|
||||
! number of cfgs = number of dets for 0 somos
|
||||
n_CSF = cfg_seniority_index(0)-1
|
||||
ncfgprev = cfg_seniority_index(0)
|
||||
@ -40,10 +41,18 @@
|
||||
!detDimperBF = max(1,nint((binom(i,(i+1)/2))))
|
||||
dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
|
||||
n_CSF += ncfg * dimcsfpercfg
|
||||
!print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", n_CSF
|
||||
!if(cfg_seniority_index(i+2) == -1) EXIT
|
||||
!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
|
||||
ncfgprev = cfg_seniority_index(i)
|
||||
enddo
|
||||
if(NSOMOMax .EQ. elec_num)then
|
||||
ncfgpersomo = N_configuration + 1
|
||||
ncfg = ncfgpersomo - ncfgprev
|
||||
dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
|
||||
n_CSF += ncfg * dimcsfpercfg
|
||||
!print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", n_CSF
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
|
||||
@ -61,14 +70,13 @@ subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
|
||||
integer(bit_kind),intent(in) :: Ialpha(N_int)
|
||||
integer(bit_kind),intent(in) :: Ibeta(N_int)
|
||||
real*8,intent(out) :: phaseout
|
||||
integer(bit_kind) :: mask, mask2(N_int), deta(N_int), detb(N_int)
|
||||
integer(bit_kind) :: mask, deta(N_int), detb(N_int)
|
||||
integer :: nbetas
|
||||
integer :: count, k
|
||||
|
||||
! Remove the DOMOs
|
||||
mask2 = IAND(Ialpha,Ibeta)
|
||||
deta = IEOR(Ialpha,mask2)
|
||||
detb = IEOR(Ibeta ,mask2)
|
||||
! Initliaze deta and detb
|
||||
deta = Ialpha
|
||||
detb = Ibeta
|
||||
|
||||
! Find how many alpha electrons there are in all the N_ints
|
||||
integer :: Na(N_int)
|
||||
@ -104,7 +112,111 @@ end subroutine get_phase_qp_to_cfg
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, AIJpqMatrixDimsList, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax,NSOMOMax,2)]
|
||||
BEGIN_PROVIDER [ real*8, DetToCSFTransformationMatrix, (0:NSOMOMax,NBFMax,maxDetDimPerBF)]
|
||||
&BEGIN_PROVIDER [ real*8, psi_coef_config, (n_CSF,1)]
|
||||
&BEGIN_PROVIDER [ integer, psi_config_data, (N_configuration,2)]
|
||||
&BEGIN_PROVIDER [ integer, psi_csf_to_config_data, (n_CSF)]
|
||||
use cfunctions
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Documentation for DetToCSFTransformationMatrix
|
||||
! Provides the matrix of transformatons for the
|
||||
! conversion between determinant to CSF basis (in BFs)
|
||||
END_DOC
|
||||
integer*8 :: Isomo, Idomo
|
||||
integer(bit_kind) :: Ialpha(N_int),Ibeta(N_int)
|
||||
integer :: rows, cols, i, j, k
|
||||
integer :: startdet, enddet
|
||||
integer*8 MS
|
||||
integer ndetI
|
||||
integer :: getNSOMO
|
||||
real*8,dimension(:,:),allocatable :: tempBuffer
|
||||
real*8,dimension(:),allocatable :: tempCoeff
|
||||
real*8 :: norm_det1, phasedet
|
||||
norm_det1 = 0.d0
|
||||
MS = elec_alpha_num - elec_beta_num
|
||||
print *,"Maxbfdim=",NBFMax
|
||||
print *,"Maxdetdim=",maxDetDimPerBF
|
||||
print *,"n_CSF=",n_CSF
|
||||
print *,"N_configurations=",N_configuration
|
||||
print *,"n_core_orb=",n_core_orb
|
||||
! initialization
|
||||
psi_coef_config = 0.d0
|
||||
DetToCSFTransformationMatrix(0,:,:) = 1.d0
|
||||
do i = 2-iand(elec_alpha_num-elec_beta_num,1), NSOMOMax,2
|
||||
Isomo = IBSET(0_8, i) - 1_8
|
||||
! rows = Ncsfs
|
||||
! cols = Ndets
|
||||
bfIcfg = max(1,nint((binom(i,(i+1)/2)-binom(i,((i+1)/2)+1))))
|
||||
ndetI = max(1,nint((binom(i,(i+1)/2))))
|
||||
|
||||
allocate(tempBuffer(bfIcfg,ndetI))
|
||||
call getCSFtoDETTransformationMatrix(Isomo, MS, NBFMax, maxDetDimPerBF, tempBuffer)
|
||||
DetToCSFTransformationMatrix(i,:bfIcfg,:ndetI) = tempBuffer
|
||||
deallocate(tempBuffer)
|
||||
enddo
|
||||
|
||||
integer s, bfIcfg
|
||||
integer countcsf
|
||||
countcsf = 0
|
||||
integer countdet
|
||||
countdet = 0
|
||||
integer istate
|
||||
istate = 1
|
||||
phasedet = 1.0d0
|
||||
do i = 1,N_configuration
|
||||
startdet = psi_configuration_to_psi_det(1,i)
|
||||
enddet = psi_configuration_to_psi_det(2,i)
|
||||
ndetI = enddet-startdet+1
|
||||
|
||||
allocate(tempCoeff(ndetI))
|
||||
countdet = 1
|
||||
do j = startdet, enddet
|
||||
Ialpha = psi_det(:,1,psi_configuration_to_psi_det_data(j))
|
||||
Ibeta = psi_det(:,2,psi_configuration_to_psi_det_data(j))
|
||||
!call debug_spindet(Ialpha,1,1)
|
||||
!call debug_spindet(Ibeta ,1,1)
|
||||
call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
|
||||
!print *,">>",Ialpha,Ibeta,phasedet
|
||||
tempCoeff(countdet) = psi_coef(psi_configuration_to_psi_det_data(j), istate)*phasedet
|
||||
!tempCoeff(countdet) = psi_coef(psi_configuration_to_psi_det_data(j), istate)
|
||||
norm_det1 += tempCoeff(countdet)*tempCoeff(countdet)
|
||||
countdet += 1
|
||||
enddo
|
||||
|
||||
!print *,"dimcoef=",bfIcfg,norm_det1
|
||||
!call printMatrix(tempCoeff,ndetI,1)
|
||||
|
||||
s = 0
|
||||
do k=1,N_int
|
||||
if (psi_configuration(k,1,i) == 0_bit_kind) cycle
|
||||
s = s + popcnt(psi_configuration(k,1,i))
|
||||
enddo
|
||||
bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
|
||||
|
||||
! perhaps blocking with CFGs of same seniority
|
||||
! can be more efficient
|
||||
allocate(tempBuffer(bfIcfg,ndetI))
|
||||
tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI)
|
||||
!print *,"csftodetdim=",bfIcfg,ndetI
|
||||
!call printMatrix(tempBuffer,bfIcfg,ndetI)
|
||||
|
||||
call dgemm('N','N', bfIcfg, 1, ndetI, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, size(tempCoeff,1), 0.d0, psi_coef_config(countcsf+1,1), size(psi_coef_config,1))
|
||||
!call dgemv('N', NBFMax, maxDetDimPerBF, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, 1, 0.d0, psi_coef_config(countcsf), 1)
|
||||
|
||||
!call printMatrix(psi_coef_config(countcsf+1,1),bfIcfg,1)
|
||||
deallocate(tempCoeff)
|
||||
deallocate(tempBuffer)
|
||||
psi_config_data(i,1) = countcsf + 1
|
||||
countcsf += bfIcfg
|
||||
psi_config_data(i,2) = countcsf
|
||||
psi_csf_to_config_data(countcsf) = i
|
||||
enddo
|
||||
print *,"Norm det=",norm_det1, size(psi_coef_config,1), " Dim csf=", countcsf
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, AIJpqMatrixDimsList, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,2)]
|
||||
&BEGIN_PROVIDER [ integer, rowsmax]
|
||||
&BEGIN_PROVIDER [ integer, colsmax]
|
||||
use cfunctions
|
||||
@ -127,9 +239,13 @@ end subroutine get_phase_qp_to_cfg
|
||||
nsomomin = elec_alpha_num-elec_beta_num
|
||||
rowsmax = 0
|
||||
colsmax = 0
|
||||
print *,"NSOMOMax = ",NSOMOMax
|
||||
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
|
||||
! Type
|
||||
! 1. SOMO -> SOMO
|
||||
!print *,"Doing SOMO->SOMO"
|
||||
AIJpqMatrixDimsList(0,0,1,1,1,1) = 1
|
||||
AIJpqMatrixDimsList(0,0,1,1,1,2) = 1
|
||||
do i = 2-iand(nsomomin,1), NSOMOMax, 2
|
||||
Isomo = ISHFT(1_8,i)-1
|
||||
do j = i-2,i-2, 2
|
||||
@ -157,6 +273,7 @@ end subroutine get_phase_qp_to_cfg
|
||||
MS, &
|
||||
rows, &
|
||||
cols)
|
||||
!print *, "SOMO->SOMO \t",i,j,k,l,">",Isomo,Jsomo,">",rows, cols
|
||||
if(rowsmax .LT. rows) then
|
||||
rowsmax = rows
|
||||
end if
|
||||
@ -172,6 +289,9 @@ end subroutine get_phase_qp_to_cfg
|
||||
end do
|
||||
! Type
|
||||
! 2. DOMO -> VMO
|
||||
!print *,"Doing DOMO->VMO"
|
||||
AIJpqMatrixDimsList(0,0,2,1,1,1) = 1
|
||||
AIJpqMatrixDimsList(0,0,2,1,1,2) = 1
|
||||
do i = 0+iand(nsomomin,1), NSOMOMax, 2
|
||||
Isomo = ISHFT(1_8,i)-1
|
||||
tmpsomo = ISHFT(1_8,i+2)-1
|
||||
@ -205,6 +325,7 @@ end subroutine get_phase_qp_to_cfg
|
||||
MS, &
|
||||
rows, &
|
||||
cols)
|
||||
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
|
||||
if(rowsmax .LT. rows) then
|
||||
rowsmax = rows
|
||||
end if
|
||||
@ -221,6 +342,8 @@ end subroutine get_phase_qp_to_cfg
|
||||
! Type
|
||||
! 3. SOMO -> VMO
|
||||
!print *,"Doing SOMO->VMO"
|
||||
AIJpqMatrixDimsList(0,0,3,1,1,1) = 1
|
||||
AIJpqMatrixDimsList(0,0,3,1,1,2) = 1
|
||||
do i = 2-iand(nsomomin,1), NSOMOMax, 2
|
||||
Isomo = ISHFT(1_8,i)-1
|
||||
do j = i,i, 2
|
||||
@ -228,8 +351,8 @@ end subroutine get_phase_qp_to_cfg
|
||||
if(j .GT. NSOMOMax .OR. j .LE. 0) then
|
||||
cycle
|
||||
end if
|
||||
do k = 1,i
|
||||
do l = 1,i
|
||||
do k = 1,i+1
|
||||
do l = 1,i+1
|
||||
if(k .NE. l) then
|
||||
Isomo = ISHFT(1_8,i+1)-1
|
||||
Isomo = IBCLR(Isomo,l-1)
|
||||
@ -244,6 +367,7 @@ end subroutine get_phase_qp_to_cfg
|
||||
MS, &
|
||||
rows, &
|
||||
cols)
|
||||
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
|
||||
if(rowsmax .LT. rows) then
|
||||
rowsmax = rows
|
||||
end if
|
||||
@ -258,18 +382,20 @@ end subroutine get_phase_qp_to_cfg
|
||||
end do
|
||||
end do
|
||||
! Type
|
||||
! 4. DOMO -> VMO
|
||||
! 4. DOMO -> SOMO
|
||||
!print *,"Doing DOMO->SOMO"
|
||||
AIJpqMatrixDimsList(0,0,4,1,1,1) = 1
|
||||
AIJpqMatrixDimsList(0,0,4,1,1,2) = 1
|
||||
do i = 2-iand(nsomomin,1), NSOMOMax, 2
|
||||
do j = i,i, 2
|
||||
if(j .GT. NSOMOMax .OR. j .LE. 0) then
|
||||
cycle
|
||||
end if
|
||||
do k = 1,i
|
||||
do l = 1,i
|
||||
do k = 1,i+1
|
||||
do l = 1,i+1
|
||||
if(k .NE. l) then
|
||||
Isomo = ISHFT(1_8,i+1)-1
|
||||
Isomo = IBCLR(Isomo,k+1-1)
|
||||
Isomo = IBCLR(Isomo,k-1)
|
||||
Jsomo = ISHFT(1_8,j+1)-1
|
||||
Jsomo = IBCLR(Jsomo,l-1)
|
||||
else
|
||||
@ -281,6 +407,7 @@ end subroutine get_phase_qp_to_cfg
|
||||
MS, &
|
||||
rows, &
|
||||
cols)
|
||||
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
|
||||
if(rowsmax .LT. rows) then
|
||||
rowsmax = rows
|
||||
end if
|
||||
@ -294,9 +421,10 @@ end subroutine get_phase_qp_to_cfg
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
print *,"Rowsmax=",rowsmax," Colsmax=",colsmax
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ real*8, AIJpqContainer, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax,NSOMOMax,NBFMax,NBFMax)]
|
||||
BEGIN_PROVIDER [ real*8, AIJpqContainer, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,NBFMax,NBFMax)]
|
||||
use cfunctions
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -332,13 +460,18 @@ end subroutine get_phase_qp_to_cfg
|
||||
integer maxdim
|
||||
!maxdim = max(rowsmax,colsmax)
|
||||
! allocate matrix
|
||||
!print *,"rowsmax =",rowsmax," colsmax=",colsmax
|
||||
!print *,"NSOMOMax = ",NSOMOMax
|
||||
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
|
||||
! Type
|
||||
! 1. SOMO -> SOMO
|
||||
!print *,"Doing SOMO -> SOMO"
|
||||
AIJpqContainer(0,0,1,1,1,1,1) = 1.0d0
|
||||
do i = 2, NSOMOMax, 2
|
||||
Isomo = ISHFT(1_8,i)-1
|
||||
do j = i-2,i-2, 2
|
||||
if(j .GT. NSOMOMax .OR. j .LT. 0) cycle
|
||||
!print *,"i,j=",i,j
|
||||
do k = 1,i
|
||||
do l = 1,i
|
||||
|
||||
@ -355,6 +488,10 @@ end subroutine get_phase_qp_to_cfg
|
||||
nsomoj = i
|
||||
endif
|
||||
|
||||
!print *,"k,l=",k,l
|
||||
!call debug_spindet(Jsomo,1)
|
||||
!call debug_spindet(Isomo,1)
|
||||
|
||||
AIJpqContainer(nsomoi,nsomoj,1,k,l,:,:) = 0.0d0
|
||||
call getApqIJMatrixDims(Isomo, &
|
||||
Jsomo, &
|
||||
@ -376,6 +513,8 @@ end subroutine get_phase_qp_to_cfg
|
||||
meMatrix, &
|
||||
rows, &
|
||||
cols)
|
||||
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols,">",rowsmax,colsmax
|
||||
!call printMatrix(meMatrix,rows,cols)
|
||||
! i -> j
|
||||
do ri = 1,rows
|
||||
do ci = 1,cols
|
||||
@ -389,6 +528,8 @@ end subroutine get_phase_qp_to_cfg
|
||||
end do
|
||||
! Type
|
||||
! 2. DOMO -> VMO
|
||||
!print *,"Doing DOMO -> VMO"
|
||||
AIJpqContainer(0,0,2,1,1,1,1) = 1.0d0
|
||||
do i = 0, NSOMOMax, 2
|
||||
Isomo = ISHFT(1_8,i)-1
|
||||
tmpsomo = ISHFT(1_8,i+2)-1
|
||||
@ -414,6 +555,10 @@ end subroutine get_phase_qp_to_cfg
|
||||
nsomoj = j
|
||||
endif
|
||||
|
||||
!print *,"k,l=",k,l
|
||||
!call debug_spindet(Jsomo,1)
|
||||
!call debug_spindet(Isomo,1)
|
||||
|
||||
AIJpqContainer(nsomoi,nsomoj,2,k,l,:,:) = 0.0d0
|
||||
call getApqIJMatrixDims(Isomo, &
|
||||
Jsomo, &
|
||||
@ -435,6 +580,8 @@ end subroutine get_phase_qp_to_cfg
|
||||
meMatrix, &
|
||||
rows, &
|
||||
cols)
|
||||
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols,">",rowsmax,colsmax
|
||||
!call printMatrix(meMatrix,rows,cols)
|
||||
! i -> j
|
||||
do ri = 1,rows
|
||||
do ci = 1,cols
|
||||
@ -448,13 +595,14 @@ end subroutine get_phase_qp_to_cfg
|
||||
end do
|
||||
! Type
|
||||
! 3. SOMO -> VMO
|
||||
!print *,"Doing SOMO -> VMO"
|
||||
do i = 2, NSOMOMax, 2
|
||||
Isomo = ISHFT(1_8,i)-1
|
||||
do j = i,i, 2
|
||||
Jsomo = ISHFT(1_8,j)-1
|
||||
if(j .GT. NSOMOMax .OR. j .LE. 0) cycle
|
||||
do k = 1,i
|
||||
do l = 1,i
|
||||
do k = 1,i+1
|
||||
do l = 1,i+1
|
||||
if(k .NE. l) then
|
||||
Isomo = ISHFT(1_8,i+1)-1
|
||||
Isomo = IBCLR(Isomo,l-1)
|
||||
@ -465,6 +613,10 @@ end subroutine get_phase_qp_to_cfg
|
||||
Jsomo = ISHFT(1_8,j)-1
|
||||
endif
|
||||
|
||||
!print *,"k,l=",k,l
|
||||
!call debug_spindet(Jsomo,1)
|
||||
!call debug_spindet(Isomo,1)
|
||||
|
||||
AIJpqContainer(i,j,3,k,l,:,:) = 0.0d0
|
||||
call getApqIJMatrixDims(Isomo, &
|
||||
Jsomo, &
|
||||
@ -486,6 +638,8 @@ end subroutine get_phase_qp_to_cfg
|
||||
meMatrix, &
|
||||
rows, &
|
||||
cols)
|
||||
!call printMatrix(meMatrix,rows,cols)
|
||||
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols,">",rowsmax,colsmax
|
||||
! i -> j
|
||||
do ri = 1,rows
|
||||
do ci = 1,cols
|
||||
@ -499,18 +653,20 @@ end subroutine get_phase_qp_to_cfg
|
||||
end do
|
||||
! Type
|
||||
! 4. DOMO -> SOMO
|
||||
!print *,"Doing DOMO -> SOMO"
|
||||
AIJpqContainer(0,0,4,1,1,1,1) = 1.0d0
|
||||
do i = 2, NSOMOMax, 2
|
||||
Isomo = ISHFT(1_8,i)-1
|
||||
do j = i,i, 2
|
||||
Jsomo = ISHFT(1_8,i)-1
|
||||
if(j .GT. NSOMOMax .OR. j .LE. 0) cycle
|
||||
do k = 1,i
|
||||
do l = 1,i
|
||||
do k = 1,i+1
|
||||
do l = 1,i+1
|
||||
if(k .NE. l) then
|
||||
Isomo = ISHFT(1_8,i+1)-1
|
||||
Isomo = IBCLR(Isomo,k-1)
|
||||
Jsomo = ISHFT(1_8,j+1)-1
|
||||
Jsomo = IBCLR(Jsomo,l+1-1)
|
||||
Jsomo = IBCLR(Jsomo,l-1)
|
||||
else
|
||||
Isomo = ISHFT(1_8,i)-1
|
||||
Jsomo = ISHFT(1_8,j)-1
|
||||
@ -538,6 +694,8 @@ end subroutine get_phase_qp_to_cfg
|
||||
meMatrix, &
|
||||
rows, &
|
||||
cols)
|
||||
!call printMatrix(meMatrix,rows,cols)
|
||||
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols,">",rowsmax,colsmax
|
||||
! i -> j
|
||||
do ri = 1,rows
|
||||
do ci = 1,cols
|
||||
@ -551,93 +709,466 @@ end subroutine get_phase_qp_to_cfg
|
||||
end do
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
!!!!!!
|
||||
|
||||
BEGIN_PROVIDER [ real*8, DetToCSFTransformationMatrix, (0:NSOMOMax,NBFMax,maxDetDimPerBF)]
|
||||
&BEGIN_PROVIDER [ real*8, psi_coef_config, (n_CSF)]
|
||||
&BEGIN_PROVIDER [ integer, psi_config_data, (N_configuration,2)]
|
||||
use cfunctions
|
||||
use bitmasks
|
||||
subroutine calculate_preconditioner_cfg(diag_energies)
|
||||
implicit none
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! Documentation for DetToCSFTransformationMatrix
|
||||
! Provides the matrix of transformatons for the
|
||||
! conversion between determinant to CSF basis (in BFs)
|
||||
! Documentation for calculate_preconditioner
|
||||
!
|
||||
! Calculates the diagonal energies of
|
||||
! the configurations in psi_configuration
|
||||
! returns : diag_energies :
|
||||
END_DOC
|
||||
integer(bit_kind) :: mask(N_int), Ialpha(N_int),Ibeta(N_int)
|
||||
integer :: rows, cols, i, j, k
|
||||
integer :: startdet, enddet
|
||||
integer*8 MS, Isomo, Idomo
|
||||
integer ndetI
|
||||
integer :: getNSOMO
|
||||
real*8,dimension(:,:),allocatable :: tempBuffer
|
||||
real*8,dimension(:),allocatable :: tempCoeff
|
||||
real*8 :: norm_det1, phasedet
|
||||
norm_det1 = 0.d0
|
||||
MS = elec_alpha_num - elec_beta_num
|
||||
! initialization
|
||||
psi_coef_config = 0.d0
|
||||
DetToCSFTransformationMatrix(0,:,:) = 1.d0
|
||||
do i = 2-iand(elec_alpha_num-elec_beta_num,1), NSOMOMax,2
|
||||
Isomo = IBSET(0_8, i) - 1_8
|
||||
! rows = Ncsfs
|
||||
! cols = Ndets
|
||||
bfIcfg = max(1,nint((binom(i,(i+1)/2)-binom(i,((i+1)/2)+1))))
|
||||
ndetI = max(1,nint((binom(i,(i+1)/2))))
|
||||
integer :: i,j,k,l,p,q,noccp,noccq, ii, jj
|
||||
real*8,intent(out) :: diag_energies(n_CSF)
|
||||
integer :: nholes
|
||||
integer :: nvmos
|
||||
integer :: listvmos(mo_num)
|
||||
integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
|
||||
integer :: listholes(mo_num)
|
||||
integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
|
||||
integer*8 :: Idomo
|
||||
integer*8 :: Isomo
|
||||
integer*8 :: Jdomo
|
||||
integer*8 :: Jsomo
|
||||
integer*8 :: diffSOMO
|
||||
integer*8 :: diffDOMO
|
||||
integer :: NSOMOI
|
||||
integer :: NSOMOJ
|
||||
integer :: ndiffSOMO
|
||||
integer :: ndiffDOMO
|
||||
integer :: starti, endi, cnti, cntj, rows,cols
|
||||
integer :: extype,pmodel,qmodel
|
||||
integer(bit_kind) :: Icfg(N_INT,2)
|
||||
integer(bit_kind) :: Jcfg(N_INT,2)
|
||||
integer,external :: getNSOMO
|
||||
real*8, external :: mo_two_e_integral
|
||||
real*8 :: hpp
|
||||
real*8 :: meCC
|
||||
real*8 :: ecore
|
||||
|
||||
allocate(tempBuffer(bfIcfg,ndetI))
|
||||
call getCSFtoDETTransformationMatrix(Isomo, MS, NBFMax, maxDetDimPerBF, tempBuffer)
|
||||
DetToCSFTransformationMatrix(i,1:bfIcfg,1:ndetI) = tempBuffer(1:bfIcfg,1:ndetI)
|
||||
deallocate(tempBuffer)
|
||||
enddo
|
||||
! initialize energies
|
||||
diag_energies = 0.d0
|
||||
|
||||
! calculate core energy
|
||||
!call get_core_energy(ecore)
|
||||
!diag_energies = ecore
|
||||
|
||||
! calculate the core energy
|
||||
!print *,"Core energy=",ref_bitmask_energy
|
||||
|
||||
integer s, bfIcfg
|
||||
integer countcsf
|
||||
countcsf = 0
|
||||
integer countdet
|
||||
countdet = 0
|
||||
integer idx
|
||||
integer istate
|
||||
istate = 1
|
||||
phasedet = 1.0d0
|
||||
do i=1,N_configuration
|
||||
startdet = psi_configuration_to_psi_det(1,i)
|
||||
enddet = psi_configuration_to_psi_det(2,i)
|
||||
ndetI = enddet-startdet+1
|
||||
|
||||
allocate(tempCoeff(ndetI))
|
||||
countdet = 1
|
||||
do j = startdet, enddet
|
||||
idx = psi_configuration_to_psi_det_data(j)
|
||||
Ialpha(:) = psi_det(:,1,idx)
|
||||
Ibeta(:) = psi_det(:,2,idx)
|
||||
call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
|
||||
tempCoeff(countdet) = psi_coef(idx, istate)*phasedet
|
||||
norm_det1 += tempCoeff(countdet)*tempCoeff(countdet)
|
||||
countdet += 1
|
||||
Isomo = psi_configuration(1,1,i)
|
||||
Idomo = psi_configuration(1,2,i)
|
||||
Icfg(1,1) = psi_configuration(1,1,i)
|
||||
Icfg(1,2) = psi_configuration(1,2,i)
|
||||
NSOMOI = getNSOMO(psi_configuration(:,:,i))
|
||||
|
||||
starti = psi_config_data(i,1)
|
||||
endi = psi_config_data(i,2)
|
||||
|
||||
! find out all pq holes possible
|
||||
nholes = 0
|
||||
! holes in SOMO
|
||||
!do k = n_core_orb+1,n_core_orb + n_act_orb
|
||||
do k = 1,mo_num
|
||||
if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
|
||||
nholes += 1
|
||||
listholes(nholes) = k
|
||||
holetype(nholes) = 1
|
||||
endif
|
||||
enddo
|
||||
! holes in DOMO
|
||||
!do k = n_core_orb+1,n_core_orb + n_act_orb
|
||||
!do k = 1+n_core_inact_orb,n_core_orb+n_core_inact_act_orb
|
||||
do k = 1,mo_num
|
||||
if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
|
||||
nholes += 1
|
||||
listholes(nholes) = k
|
||||
holetype(nholes) = 2
|
||||
endif
|
||||
enddo
|
||||
|
||||
s = 0
|
||||
do k=1,N_int
|
||||
if (psi_configuration(k,1,i) == 0_bit_kind) cycle
|
||||
s = s + popcnt(psi_configuration(k,1,i))
|
||||
! find vmos
|
||||
listvmos = -1
|
||||
vmotype = -1
|
||||
nvmos = 0
|
||||
!do k = n_core_orb+1,n_core_orb + n_act_orb
|
||||
do k = 1,mo_num
|
||||
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
|
||||
if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
|
||||
nvmos += 1
|
||||
listvmos(nvmos) = k
|
||||
vmotype(nvmos) = 0
|
||||
else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
|
||||
nvmos += 1
|
||||
listvmos(nvmos) = k
|
||||
vmotype(nvmos) = 1
|
||||
end if
|
||||
enddo
|
||||
bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
|
||||
!print *,"I=",i
|
||||
!call debug_spindet(psi_configuration(1,1,i),N_int)
|
||||
!call debug_spindet(psi_configuration(1,2,i),N_int)
|
||||
|
||||
! perhaps blocking with CFGs of same seniority
|
||||
! can be more efficient
|
||||
allocate(tempBuffer(bfIcfg,ndetI))
|
||||
tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI)
|
||||
do k=1,nholes
|
||||
p = listholes(k)
|
||||
noccp = holetype(k)
|
||||
|
||||
call dgemm('N','N', bfIcfg, 1, ndetI, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, size(tempCoeff,1), 0.d0, psi_coef_config(countcsf+1), size(psi_coef_config,1))
|
||||
!call dgemv('N', NBFMax, maxDetDimPerBF, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, 1, 0.d0, psi_coef_config(countcsf), 1)
|
||||
! Calculate one-electron
|
||||
! and two-electron coulomb terms
|
||||
do l=1,nholes
|
||||
q = listholes(l)
|
||||
noccq = holetype(l)
|
||||
!print *,"--------------- K=",p," L=",q
|
||||
|
||||
deallocate(tempCoeff)
|
||||
deallocate(tempBuffer)
|
||||
psi_config_data(i,1) = countcsf + 1
|
||||
countcsf += bfIcfg
|
||||
psi_config_data(i,2) = countcsf
|
||||
! one-electron term
|
||||
if(p.EQ.q) then
|
||||
hpp = noccq * h_core_ri(p,q)!mo_one_e_integrals(q,q)
|
||||
else
|
||||
hpp = 0.d0
|
||||
endif
|
||||
|
||||
|
||||
do j=starti,endi
|
||||
! coulomb term
|
||||
! (pp,qq) = <pq|pq>
|
||||
if(p.EQ.q) then
|
||||
diag_energies(j) += hpp !+ 0.5d0 * (noccp * noccq * mo_two_e_integral(p,q,p,q))
|
||||
!print *,"hpp=",hpp,"diga= ",diag_energies(j)
|
||||
! else
|
||||
! diag_energies(j) += ! 0.5d0 * noccp * noccq * mo_two_e_integral(p,q,p,q)
|
||||
! print *,"diga= ",diag_energies(j)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine calculate_preconditioner_cfg
|
||||
|
||||
|
||||
subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, iend, ishift, istep)
|
||||
implicit none
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! Documentation for sigma-vector calculation
|
||||
!
|
||||
! Calculates the result of the
|
||||
! application of the hamiltonian to the
|
||||
! wavefunction in CFG basis once
|
||||
! TODO : Things prepare outside this routine
|
||||
! 1. Touch the providers for
|
||||
! a. ApqIJ containers
|
||||
! b. DET to CSF transformation matrices
|
||||
! 2. DET to CSF transcormation
|
||||
! 2. CSF to DET back transcormation
|
||||
! returns : psi_coef_out_det :
|
||||
END_DOC
|
||||
integer,intent(in) :: sze, istart,iend, istep, ishift, n_st
|
||||
real*8,intent(in):: psi_in(sze,n_st)
|
||||
real*8,intent(out):: psi_out(sze,n_st)
|
||||
integer(bit_kind) :: Icfg(N_INT,2)
|
||||
integer :: i,j,k,l,p,q,noccp,noccq, ii, jj, m, n, idxI, kk, nocck,orbk
|
||||
integer(bit_kind) :: alphas_Icfg(N_INT,2,sze)
|
||||
integer(bit_kind) :: singlesI(N_INT,2,sze)
|
||||
integer(bit_kind) :: connectedI_alpha(N_INT,2,sze)
|
||||
integer :: idxs_singlesI(sze)
|
||||
integer :: idxs_connectedI_alpha(sze)
|
||||
integer(bit_kind) :: psi_configuration_out(N_INT,2,sze)
|
||||
real*8 :: psi_coef_out(n_CSF)
|
||||
logical :: psi_coef_out_init(n_CSF)
|
||||
integer :: excitationIds_single(2,sze)
|
||||
integer :: excitationTypes_single(sze)
|
||||
integer :: excitationIds(2,sze)
|
||||
integer :: excitationTypes(sze)
|
||||
real*8 :: diagfactors(sze)
|
||||
integer :: nholes
|
||||
integer :: nvmos
|
||||
integer :: listvmos(mo_num)
|
||||
integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
|
||||
integer :: listholes(mo_num)
|
||||
integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
|
||||
integer :: Nalphas_Icfg, nconnectedI, rowsikpq, colsikpq, nsinglesI
|
||||
integer :: extype,NSOMOalpha,NSOMOI,NSOMOJ,pmodel,qmodel
|
||||
integer :: getNSOMO
|
||||
integer :: totcolsTKI
|
||||
integer :: rowsTKI
|
||||
integer :: noccpp
|
||||
integer :: istart_cfg, iend_cfg
|
||||
integer*8 :: MS, Isomo, Idomo, Jsomo, Jdomo, Ialpha, Ibeta
|
||||
integer :: moi, moj, mok, mol, starti, endi, startj, endj, cnti, cntj, cntk
|
||||
real*8 :: norm_coef_cfg, fac2eints
|
||||
real*8 :: norm_coef_det
|
||||
real*8 :: meCC1, meCC2, diagfac
|
||||
real*8,dimension(:,:,:),allocatable :: TKI
|
||||
real*8,dimension(:,:),allocatable :: GIJpqrs
|
||||
real*8,dimension(:,:,:),allocatable :: TKIGIJ
|
||||
real*8, external :: mo_two_e_integral
|
||||
real*8, external :: get_two_e_integral
|
||||
real*8 :: diag_energies(n_CSF)
|
||||
call calculate_preconditioner_cfg(diag_energies)
|
||||
|
||||
MS = 0
|
||||
norm_coef_cfg=0.d0
|
||||
|
||||
psi_out=0.d0
|
||||
psi_coef_out_init = .False.
|
||||
|
||||
istart_cfg = psi_csf_to_config_data(istart)
|
||||
iend_cfg = psi_csf_to_config_data(iend)
|
||||
|
||||
|
||||
!!! Single Excitations !!!
|
||||
do i=istart_cfg,iend_cfg
|
||||
|
||||
Icfg(1,1) = psi_configuration(1,1,i)
|
||||
Icfg(1,2) = psi_configuration(1,2,i)
|
||||
Isomo = Icfg(1,1)
|
||||
Idomo = Icfg(1,2)
|
||||
NSOMOI = getNSOMO(Icfg)
|
||||
|
||||
! find out all pq holes possible
|
||||
nholes = 0
|
||||
! holes in SOMO
|
||||
! list_act
|
||||
! list_core
|
||||
! list_core_inact
|
||||
! bitmasks
|
||||
!do k = n_core_orb+1,n_core_orb + n_act_orb
|
||||
do k = 1,mo_num
|
||||
if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
|
||||
nholes += 1
|
||||
listholes(nholes) = k
|
||||
holetype(nholes) = 1
|
||||
endif
|
||||
enddo
|
||||
! holes in DOMO
|
||||
!do k = n_core_orb+1,n_core_orb + n_act_orb
|
||||
do k = 1,mo_num
|
||||
if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
|
||||
nholes += 1
|
||||
listholes(nholes) = k
|
||||
holetype(nholes) = 2
|
||||
endif
|
||||
enddo
|
||||
|
||||
! find vmos
|
||||
listvmos = -1
|
||||
vmotype = -1
|
||||
nvmos = 0
|
||||
!do k = n_core_orb+1,n_core_orb + n_act_orb
|
||||
do k = 1,mo_num
|
||||
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
|
||||
if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
|
||||
nvmos += 1
|
||||
listvmos(nvmos) = k
|
||||
vmotype(nvmos) = 0
|
||||
else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
|
||||
nvmos += 1
|
||||
listvmos(nvmos) = k
|
||||
vmotype(nvmos) = 1
|
||||
end if
|
||||
enddo
|
||||
|
||||
|
||||
! Icsf ids
|
||||
starti = psi_config_data(i,1)
|
||||
endi = psi_config_data(i,2)
|
||||
NSOMOI = getNSOMO(Icfg)
|
||||
|
||||
call generate_all_singles_cfg_with_type(Icfg,singlesI,idxs_singlesI,excitationIds_single, &
|
||||
excitationTypes_single,nsinglesI,N_int)
|
||||
|
||||
do j = 1,nsinglesI
|
||||
idxI = idxs_singlesI(j)
|
||||
NSOMOJ = getNSOMO(singlesI(:,:,j))
|
||||
p = excitationIds_single(1,j)
|
||||
q = excitationIds_single(2,j)
|
||||
extype = excitationTypes_single(j)
|
||||
! Off diagonal terms
|
||||
call convertOrbIdsToModelSpaceIds(Icfg, singlesI(:,:,j), p, q, extype, pmodel, qmodel)
|
||||
Jsomo = singlesI(1,1,j)
|
||||
Jdomo = singlesI(1,2,j)
|
||||
|
||||
! Add the hole on J
|
||||
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
||||
nholes += 1
|
||||
listholes(nholes) = q
|
||||
holetype(nholes) = 1
|
||||
endif
|
||||
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
||||
nholes += 1
|
||||
listholes(nholes) = q
|
||||
holetype(nholes) = 2
|
||||
endif
|
||||
|
||||
startj = psi_config_data(idxI,1)
|
||||
endj = psi_config_data(idxI,2)
|
||||
|
||||
!!! One-electron contribution !!!
|
||||
do kk = 1,n_st
|
||||
cnti = 0
|
||||
do ii = starti, endi
|
||||
cnti += 1
|
||||
cntj = 0
|
||||
do jj = startj, endj
|
||||
cntj += 1
|
||||
meCC1 = AIJpqContainer(NSOMOI,NSOMOJ,extype,pmodel,qmodel,cnti,cntj)
|
||||
psi_out(jj,kk) += meCC1 * psi_in(ii,kk) * h_core_ri(p,q)
|
||||
psi_coef_out_init(jj) = .True.
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Undo setting in listholes
|
||||
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
||||
nholes -= 1
|
||||
endif
|
||||
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
||||
nholes -= 1
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!!! Double Excitations !!!
|
||||
|
||||
! Loop over all selected configurations
|
||||
do i = istart_cfg,iend_cfg
|
||||
|
||||
Icfg(1,1) = psi_configuration(1,1,i)
|
||||
Icfg(1,2) = psi_configuration(1,2,i)
|
||||
starti = psi_config_data(i,1)
|
||||
endi = psi_config_data(i,2)
|
||||
|
||||
! Returns all unique (checking the past) singly excited cfgs connected to I
|
||||
call obtain_associated_alphaI(i, Icfg, alphas_Icfg, Nalphas_Icfg)
|
||||
! TODO : remove doubly excited for return
|
||||
! Here we do 2x the loop. One to count for the size of the matrix, then we compute.
|
||||
do k = 1,Nalphas_Icfg
|
||||
! Now generate all singly excited with respect to a given alpha CFG
|
||||
call obtain_connected_I_foralpha(i,alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors)
|
||||
|
||||
if(nconnectedI .EQ. 0) then
|
||||
cycle
|
||||
endif
|
||||
totcolsTKI = 0
|
||||
rowsTKI = -1
|
||||
do j = 1,nconnectedI
|
||||
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
|
||||
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
|
||||
p = excitationIds(1,j)
|
||||
q = excitationIds(2,j)
|
||||
extype = excitationTypes(j)
|
||||
call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
|
||||
! for E_pp E_rs and E_ppE_rr case
|
||||
if(p.EQ.q) then
|
||||
NSOMOalpha = NSOMOI
|
||||
endif
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,2)
|
||||
totcolsTKI += colsikpq
|
||||
if(rowsTKI .LT. rowsikpq .AND. rowsTKI .NE. -1) then
|
||||
print *,">",j,"Something is wrong in sigma-vector", rowsTKI, rowsikpq, "(p,q)=",pmodel,qmodel,"ex=",extype,"na=",NSOMOalpha," nI=",NSOMOI
|
||||
!rowsTKI = rowsikpq
|
||||
else
|
||||
rowsTKI = rowsikpq
|
||||
endif
|
||||
enddo
|
||||
|
||||
allocate(TKI(rowsTKI,n_st,totcolsTKI)) ! coefficients of CSF
|
||||
! Initialize the inegral container
|
||||
! dims : (totcolsTKI, nconnectedI)
|
||||
allocate(GIJpqrs(totcolsTKI,nconnectedI)) ! gpqrs
|
||||
allocate(TKIGIJ(rowsTKI,n_st,nconnectedI)) ! gpqrs
|
||||
|
||||
totcolsTKI = 0
|
||||
do j = 1,nconnectedI
|
||||
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
|
||||
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
|
||||
p = excitationIds(1,j)
|
||||
q = excitationIds(2,j)
|
||||
extype = excitationTypes(j)
|
||||
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,2)
|
||||
do kk = 1,n_st
|
||||
do l = 1,rowsTKI
|
||||
do m = 1,colsikpq
|
||||
TKI(l,kk,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,l,m) * psi_in(idxs_connectedI_alpha(j)+m-1,kk)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
do m = 1,colsikpq
|
||||
do l = 1,nconnectedI
|
||||
! <ij|kl> = (ik|jl)
|
||||
moi = excitationIds(1,j) ! p
|
||||
mok = excitationIds(2,j) ! q
|
||||
moj = excitationIds(2,l) ! s
|
||||
mol = excitationIds(1,l) ! r
|
||||
if(moi.EQ.mok .AND. moj.EQ.mol)then
|
||||
diagfac = diagfactors(j)
|
||||
diagfac *= diagfactors(l)
|
||||
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
|
||||
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
|
||||
else
|
||||
diagfac = diagfactors(j)*diagfactors(l)
|
||||
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
|
||||
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
|
||||
!endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
totcolsTKI += colsikpq
|
||||
enddo
|
||||
|
||||
|
||||
|
||||
! Do big BLAS
|
||||
! TODO TKI, size(TKI,1)*size(TKI,2)
|
||||
call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0, &
|
||||
TKI, size(TKI,1)*n_st, GIJpqrs, size(GIJpqrs,1), 0.d0, &
|
||||
TKIGIJ , size(TKIGIJ,1)*n_st )
|
||||
|
||||
|
||||
! Collect the result
|
||||
totcolsTKI = 0
|
||||
do j = 1,nconnectedI
|
||||
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
|
||||
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
|
||||
p = excitationIds(1,j)
|
||||
q = excitationIds(2,j)
|
||||
extype = excitationTypes(j)
|
||||
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,2)
|
||||
!print *,">j=",j,rowsikpq,colsikpq, ">>",totcolsTKI,",",idxs_connectedI_alpha(j)
|
||||
do kk = 1,n_st
|
||||
do m = 1,colsikpq
|
||||
do l = 1,rowsTKI
|
||||
psi_out(idxs_connectedI_alpha(j)+m-1,kk) += AIJpqContainer(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,l,m) * TKIGIJ(l,kk,j)
|
||||
psi_coef_out_init(idxs_connectedI_alpha(j)+m-1) = .True.
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
totcolsTKI += colsikpq
|
||||
enddo
|
||||
|
||||
deallocate(TKI) ! coefficients of CSF
|
||||
! Initialize the inegral container
|
||||
! dims : (totcolsTKI, nconnectedI)
|
||||
deallocate(GIJpqrs) ! gpqrs
|
||||
deallocate(TKIGIJ) ! gpqrs
|
||||
|
||||
enddo ! loop over alphas
|
||||
enddo ! loop over I
|
||||
|
||||
|
||||
! Add the diagonal contribution
|
||||
do i = 1,n_CSF
|
||||
psi_out(i,1) += 1.0d0*diag_energies(i)*psi_in(i,1)
|
||||
enddo
|
||||
|
||||
|
||||
end subroutine calculate_sigma_vector_cfg_nst
|
||||
|
@ -23,6 +23,7 @@ struct bin_tree {
|
||||
};
|
||||
|
||||
#include "/opt/intel/oneapi/mkl/2021.1.1/include/mkl_cblas.h"
|
||||
//#include "cblas.h"
|
||||
|
||||
#define MAX_SOMO 32
|
||||
|
||||
|
@ -88,7 +88,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
double precision, intent(out) :: energies(N_st_diag_in)
|
||||
|
||||
integer :: iter, N_st_diag
|
||||
integer :: i,j,k,l,m
|
||||
integer :: i,j,k,l,m,kk
|
||||
logical, intent(inout) :: converged
|
||||
|
||||
double precision, external :: u_dot_v, u_dot_u
|
||||
@ -285,7 +285,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
|
||||
! Make random verctors eigenstates of S2
|
||||
call convertWFfromDETtoCSF(N_st_diag,U,U_csf)
|
||||
call convertWFfromCSFtoDET(N_st_diag,U_csf,U)
|
||||
!call convertWFfromCSFtoDET(N_st_diag,U_csf,U)
|
||||
|
||||
do while (.not.converged)
|
||||
itertot = itertot+1
|
||||
@ -302,11 +302,28 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
! Compute |W_k> = \sum_i |i><i|H|u_k>
|
||||
! -----------------------------------
|
||||
|
||||
call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
|
||||
!call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
|
||||
if ((sze > 100000).and.distributed_davidson) then
|
||||
call H_u_0_nstates_zmq (W,U,N_st_diag,sze)
|
||||
|
||||
!call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
|
||||
!call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift+1),W)
|
||||
!call H_u_0_nstates_zmq (W,U,N_st_diag,sze)
|
||||
!call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift+1))
|
||||
!call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
|
||||
!call calculate_sigma_vector_cfg_nst(W_csf(1,shift+1),U_csf(1,shift+1),N_st_diag,sze_csf,1,sze_csf,0,1)
|
||||
do kk=1,N_st_diag
|
||||
call calculate_sigma_vector_cfg_nst(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
|
||||
enddo
|
||||
else
|
||||
call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
|
||||
!call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
|
||||
!call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift+1),W)
|
||||
!call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
|
||||
!call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift+1))
|
||||
!call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
|
||||
!call calculate_sigma_vector_cfg_nst(W_csf(1,shift+1),U_csf(1,shift+1),N_st_diag,sze_csf,1,sze_csf,0,1)
|
||||
do kk=1,N_st_diag
|
||||
call calculate_sigma_vector_cfg_nst(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
|
||||
enddo
|
||||
endif
|
||||
else
|
||||
! Already computed in update below
|
||||
@ -350,7 +367,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
endif
|
||||
endif
|
||||
|
||||
call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
|
||||
!call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
|
||||
|
||||
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||
! -------------------------------------------
|
||||
|
Loading…
Reference in New Issue
Block a user