mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-25 04:53:32 +01:00
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
This commit is contained in:
commit
399d932721
@ -1,233 +1,3 @@
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subroutine obtain_associated_alphaI(idxI, Icfg, alphasIcfg, NalphaIcfg, factor_alphaI)
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implicit none
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use bitmasks
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BEGIN_DOC
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! Documentation for alphasI
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! Returns the associated alpha's for
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! the input configuration Icfg.
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END_DOC
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integer,intent(in) :: idxI ! The id of the Ith CFG
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integer(bit_kind),intent(in) :: Icfg(N_int,2)
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integer,intent(out) :: NalphaIcfg
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real*8 ,intent(out) :: factor_alphaI(*)
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integer(bit_kind),intent(out) :: alphasIcfg(N_int,2,*)
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logical,dimension(:,:),allocatable :: tableUniqueAlphas
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integer :: listholes(mo_num)
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integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
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integer :: nholes
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integer :: nvmos
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integer :: listvmos(mo_num)
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integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
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integer*8 :: Idomo
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integer*8 :: Isomo
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integer*8 :: Jdomo
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integer*8 :: Jsomo
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integer*8 :: diffSOMO
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integer*8 :: diffDOMO
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integer :: 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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@ -1,9 +1,9 @@
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BEGIN_PROVIDER [ integer, NSOMOMax]
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&BEGIN_PROVIDER [ integer, NCSFMax]
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&BEGIN_PROVIDER [ integer*8, NMO]
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&BEGIN_PROVIDER [ integer, NBFMax]
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&BEGIN_PROVIDER [ integer, n_CSF]
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&BEGIN_PROVIDER [ integer, maxDetDimPerBF]
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&BEGIN_PROVIDER [ integer, NCSFMax]
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&BEGIN_PROVIDER [ integer*8, NMO]
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&BEGIN_PROVIDER [ integer, NBFMax]
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&BEGIN_PROVIDER [ integer, n_CSF]
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&BEGIN_PROVIDER [ integer, maxDetDimPerBF]
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implicit none
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BEGIN_DOC
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! Documentation for NSOMOMax
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@ -44,8 +44,7 @@
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!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
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ncfgprev = cfg_seniority_index(i)
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enddo
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END_PROVIDER
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END_PROVIDER
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subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
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use bitmasks
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@ -62,41 +61,44 @@ subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
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integer(bit_kind),intent(in) :: Ialpha(N_int)
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integer(bit_kind),intent(in) :: Ibeta(N_int)
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real*8,intent(out) :: phaseout
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integer(bit_kind) :: mask(N_int), deta(N_int), detb(N_int)
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integer(bit_kind) :: mask, mask2(N_int), deta(N_int), detb(N_int)
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integer :: nbetas
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integer :: count, k
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if (N_int >1 ) then
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stop 'TODO: get_phase_qp_to_cfg '
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endif
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nbetas = 0
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mask = 0_bit_kind
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count = 0
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deta = Ialpha
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detb = Ibeta
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! remove the domos
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mask = IAND(deta,detb)
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deta = IEOR(deta,mask)
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detb = IEOR(detb,mask)
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mask = 0
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phaseout = 1.0
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k = 1
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do while((deta(k)).GT.0_8)
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mask(k) = ISHFT(1_8,count)
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if(POPCNT(IAND(deta(k),mask(k))).EQ.1)then
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if(IAND(nbetas,1).EQ.0) then
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phaseout *= 1.0d0
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else
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phaseout *= -1.0d0
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! Remove the DOMOs
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mask2 = IAND(Ialpha,Ibeta)
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deta = IEOR(Ialpha,mask2)
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detb = IEOR(Ibeta ,mask2)
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! Find how many alpha electrons there are in all the N_ints
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integer :: Na(N_int)
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do k=1,N_int
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Na(k) = popcnt(deta(k))
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enddo
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integer :: shift, ipos, nperm
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phaseout = 1.d0
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do k=1,N_int
|
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|
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do while(detb(k) /= 0_bit_kind)
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! Find the lowest beta electron and clear it
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ipos = trailz(detb(k))
|
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detb(k) = ibclr(detb(k),ipos)
|
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|
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! Create a mask will all MOs higher than the beta electron
|
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mask = not(shiftl(1_bit_kind,ipos+1) - 1_bit_kind)
|
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! Apply the mask to the alpha string to count how many electrons to cross
|
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nperm = popcnt( iand(mask, deta(k)) )
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! Count how many alpha electrons are above the beta electron in the other integers
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nperm = nperm + sum(Na(k+1:N_int))
|
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if (iand(nperm,1) == 1) then
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phaseout = -phaseout
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endif
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deta(k) = IEOR(deta(k),mask(k))
|
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else
|
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if(POPCNT(IAND(detb(k),mask(k))).EQ.1) then
|
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nbetas += 1
|
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detb(k) = IEOR(detb(k),mask(k))
|
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endif
|
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endif
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count += 1
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enddo
|
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|
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enddo
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end subroutine get_phase_qp_to_cfg
|
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|
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|
@ -270,10 +270,12 @@ subroutine davidson_push_results_async_recv(zmq_socket_push,sending)
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! Activate is zmq_socket_push is a REQ
|
||||
IRP_IF ZMQ_PUSH
|
||||
IRP_ELSE
|
||||
character*(2) :: ok
|
||||
character*(256) :: ok
|
||||
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
|
||||
if ((rc /= 2).and.(ok(1:2)/='ok')) then
|
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print *, irp_here, ': f77_zmq_recv( zmq_socket_push, ok, 2, 0)'
|
||||
print *, rc
|
||||
print *, ok
|
||||
stop -1
|
||||
endif
|
||||
IRP_ENDIF
|
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|
@ -193,7 +193,7 @@ subroutine davidson_csf_push_results(zmq_socket_push, v_t, imin, imax, task_id)
|
||||
rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
|
||||
if(rc /= 4) stop 'davidson_csf_push_results failed to push imax'
|
||||
|
||||
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
|
||||
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, 0)
|
||||
if(rc8 /= 8_8*sz) stop 'davidson_csf_push_results failed to push vt'
|
||||
|
||||
! Activate is zmq_socket_push is a REQ
|
||||
@ -240,7 +240,7 @@ subroutine davidson_csf_push_results_async_send(zmq_socket_push, v_t, imin, imax
|
||||
rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
|
||||
if(rc /= 4) stop 'davidson_csf_push_results failed to push imax'
|
||||
|
||||
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
|
||||
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, 0)
|
||||
if(rc8 /= 8_8*sz) stop 'davidson_csf_push_results failed to push vt'
|
||||
|
||||
|
||||
|
@ -193,7 +193,7 @@ subroutine davidson_nos2_push_results(zmq_socket_push, v_t, imin, imax, task_id)
|
||||
rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
|
||||
if(rc /= 4) stop 'davidson_nos2_push_results failed to push imax'
|
||||
|
||||
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
|
||||
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, 0)
|
||||
if(rc8 /= 8_8*sz) stop 'davidson_nos2_push_results failed to push vt'
|
||||
|
||||
! Activate is zmq_socket_push is a REQ
|
||||
@ -240,7 +240,7 @@ subroutine davidson_nos2_push_results_async_send(zmq_socket_push, v_t, imin, ima
|
||||
rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
|
||||
if(rc /= 4) stop 'davidson_nos2_push_results failed to push imax'
|
||||
|
||||
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
|
||||
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, 0)
|
||||
if(rc8 /= 8_8*sz) stop 'davidson_nos2_push_results failed to push vt'
|
||||
|
||||
|
||||
|
@ -508,22 +508,6 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
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! Adjust the phase
|
||||
do j=1,N_st_diag
|
||||
! Find first non-zero
|
||||
k=1
|
||||
do while ((k<sze).and.(U(k,j) == 0.d0))
|
||||
k = k+1
|
||||
enddo
|
||||
! Check sign
|
||||
if (U(k,j) * u_in(k,j) < 0.d0) then
|
||||
do i=1,sze
|
||||
W(i,j) = -W(i,j)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
|
@ -507,6 +507,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
W_csf(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
call convertWFfromCSFtoDET(N_st_diag,W_csf,W)
|
||||
|
||||
call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
|
||||
U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||
@ -515,24 +516,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
U_csf(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call convertWFfromCSFtoDET(N_st_diag,U_csf,U)
|
||||
call convertWFfromCSFtoDET(N_st_diag,W_csf,W)
|
||||
|
||||
! Adjust the phase
|
||||
do j=1,N_st_diag
|
||||
! Find first non-zero
|
||||
k=1
|
||||
do while ((k<sze).and.(U(k,j) == 0.d0))
|
||||
k = k+1
|
||||
enddo
|
||||
! Check sign
|
||||
if (U(k,j) * u_in(k,j) < 0.d0) then
|
||||
do i=1,sze
|
||||
W(i,j) = -W(i,j)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
|
@ -673,29 +673,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
! Adjust the phase
|
||||
do j=1,N_st_diag
|
||||
! Find first non-zero
|
||||
k=1
|
||||
do while ((k<sze).and.(U(k,j) == 0.d0))
|
||||
k = k+1
|
||||
enddo
|
||||
! Check sign
|
||||
if (U(k,j) * u_in(k,j) < 0.d0) then
|
||||
do i=1,sze
|
||||
W(i,j) = -W(i,j)
|
||||
S(i,j) = -S(i,j)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
do j=1,N_st_diag
|
||||
do i=1,sze
|
||||
S_d(i,j) = dble(S(i,j))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user