mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-25 04:53:32 +01:00
Removed deletion of domos in get_phase.
This commit is contained in:
v1j4y
parent
4f5f612c5d
commit
40a3a30ea1
@ -1,3 +1,273 @@
|
||||
subroutine obtain_associated_alphaI(idxI, Icfg, alphasIcfg, NalphaIcfg, factor_alphaI)
|
||||
implicit none
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! Documentation for alphasI
|
||||
! Returns the associated alpha's for
|
||||
! the input configuration Icfg.
|
||||
END_DOC
|
||||
|
||||
integer,intent(in) :: idxI ! The id of the Ith CFG
|
||||
integer(bit_kind),intent(in) :: Icfg(N_int,2)
|
||||
integer,intent(out) :: NalphaIcfg
|
||||
real*8 ,intent(out) :: factor_alphaI(*)
|
||||
integer(bit_kind),intent(out) :: alphasIcfg(N_int,2,*)
|
||||
logical,dimension(:,:),allocatable :: tableUniqueAlphas
|
||||
integer :: listholes(mo_num)
|
||||
integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
|
||||
integer :: nholes
|
||||
integer :: nvmos
|
||||
integer :: listvmos(mo_num)
|
||||
integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
|
||||
integer*8 :: Idomo
|
||||
integer*8 :: Isomo
|
||||
integer*8 :: Jdomo
|
||||
integer*8 :: Jsomo
|
||||
integer*8 :: diffSOMO
|
||||
integer*8 :: diffDOMO
|
||||
integer*8 :: xordiffSOMODOMO
|
||||
integer :: ndiffSOMO
|
||||
integer :: ndiffDOMO
|
||||
integer :: nxordiffSOMODOMO
|
||||
integer :: ndiffAll
|
||||
integer :: i
|
||||
integer :: j
|
||||
integer :: k
|
||||
integer :: hole
|
||||
integer :: p
|
||||
integer :: q
|
||||
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"
|
||||
!call debug_spindet(Isomo,1)
|
||||
!call debug_spindet(Idomo,1)
|
||||
|
||||
!print*,n_act_orb, "monum=",mo_num," n_core=",n_core_orb
|
||||
|
||||
! find out all pq holes possible
|
||||
nholes = 0
|
||||
! holes in SOMO
|
||||
do i = 1,mo_num
|
||||
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 = 1,mo_num
|
||||
if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
|
||||
nholes += 1
|
||||
listholes(nholes) = i
|
||||
holetype(nholes) = 2
|
||||
endif
|
||||
end do
|
||||
|
||||
! find vmos
|
||||
listvmos = -1
|
||||
vmotype = -1
|
||||
nvmos = 0
|
||||
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
|
||||
listvmos(nvmos) = i
|
||||
vmotype(nvmos) = 1
|
||||
else if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0 ) then
|
||||
nvmos += 1
|
||||
listvmos(nvmos) = i
|
||||
vmotype(nvmos) = 2
|
||||
end if
|
||||
end do
|
||||
|
||||
!print *,"Nvmo=",nvmos
|
||||
!print *,listvmos
|
||||
!print *,vmotype
|
||||
|
||||
allocate(tableUniqueAlphas(mo_num,mo_num))
|
||||
tableUniqueAlphas = .FALSE.
|
||||
|
||||
! Now find the allowed (p,q) excitations
|
||||
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 *,"Isomo"
|
||||
!call debug_spindet(Isomo,1)
|
||||
!call debug_spindet(Idomo,1)
|
||||
|
||||
!print *,"Nholes=",nholes," Nvmos=",nvmos, " idxi=",idxI
|
||||
!do i = 1,nholes
|
||||
! print *,i,"->",listholes(i)
|
||||
!enddo
|
||||
!do i = 1,nvmos
|
||||
! print *,i,"->",listvmos(i)
|
||||
!enddo
|
||||
|
||||
! TODO cfg_seniority_index
|
||||
do i = 1,nholes
|
||||
p = listholes(i)
|
||||
do j = 1,nvmos
|
||||
q = listvmos(j)
|
||||
if(p .EQ. q) cycle
|
||||
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
|
||||
! SOMO -> VMO
|
||||
Jsomo = IBCLR(Isomo,p-1)
|
||||
Jsomo = IBSET(Jsomo,q-1)
|
||||
Jdomo = Idomo
|
||||
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
|
||||
! SOMO -> SOMO
|
||||
Jsomo = IBCLR(Isomo,p-1)
|
||||
Jsomo = IBCLR(Jsomo,q-1)
|
||||
Jdomo = IBSET(Idomo,q-1)
|
||||
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
|
||||
! DOMO -> VMO
|
||||
Jsomo = IBSET(Isomo,p-1)
|
||||
Jsomo = IBSET(Jsomo,q-1)
|
||||
Jdomo = IBCLR(Idomo,p-1)
|
||||
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
|
||||
! DOMO -> SOMO
|
||||
Jsomo = IBSET(Isomo,p-1)
|
||||
Jsomo = IBCLR(Jsomo,q-1)
|
||||
Jdomo = IBCLR(Idomo,p-1)
|
||||
Jdomo = IBSET(Jdomo,q-1)
|
||||
else
|
||||
print*,"Something went wrong in obtain_associated_alphaI"
|
||||
endif
|
||||
|
||||
|
||||
pqAlreadyGenQ = .FALSE.
|
||||
! First check if it can be generated before
|
||||
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)
|
||||
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
|
||||
!if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
|
||||
if((ndiffSOMO+ndiffDOMO) .EQ. 0) then
|
||||
pqAlreadyGenQ = .TRUE.
|
||||
ppExistsQ = .TRUE.
|
||||
EXIT
|
||||
endif
|
||||
if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
|
||||
pqAlreadyGenQ = .TRUE.
|
||||
!ppExistsQ = .TRUE.
|
||||
!print *,i,k,ndiffSOMO,ndiffDOMO
|
||||
!call debug_spindet(Jsomo,1)
|
||||
!call debug_spindet(Jdomo,1)
|
||||
!call debug_spindet(iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)),1)
|
||||
!call debug_spindet(iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)),1)
|
||||
EXIT
|
||||
endif
|
||||
end do
|
||||
|
||||
!print *,"(,",p,",",q,")",pqAlreadyGenQ
|
||||
|
||||
if(pqAlreadyGenQ) cycle
|
||||
|
||||
pqExistsQ = .FALSE.
|
||||
! now check if this exists in the selected list
|
||||
!do k = idxI+1, N_configuration
|
||||
! diffSOMO = IEOR(OR(reunion_of_act_virt_bitmask(1,1),Jsomo),psi_configuration(1,1,k))
|
||||
! diffDOMO = IEOR(OR(reunion_of_act_virt_bitmask(1,1),Jdomo),psi_configuration(1,2,k))
|
||||
! ndiffSOMO = POPCNT(diffSOMO)
|
||||
! ndiffDOMO = POPCNT(diffDOMO)
|
||||
! if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
|
||||
! pqExistsQ = .TRUE.
|
||||
! EXIT
|
||||
! endif
|
||||
!end do
|
||||
|
||||
if(.NOT. pqExistsQ) then
|
||||
tableUniqueAlphas(p,q) = .TRUE.
|
||||
!print *,p,q
|
||||
!call debug_spindet(Jsomo,1)
|
||||
!call debug_spindet(Jdomo,1)
|
||||
endif
|
||||
end do
|
||||
end do
|
||||
|
||||
!print *,tableUniqueAlphas(:,:)
|
||||
|
||||
! prune list of alphas
|
||||
Isomo = Icfg(1,1)
|
||||
Idomo = Icfg(1,2)
|
||||
Jsomo = Icfg(1,1)
|
||||
Jdomo = Icfg(1,2)
|
||||
NalphaIcfg = 0
|
||||
do i = 1, nholes
|
||||
p = listholes(i)
|
||||
do j = 1, nvmos
|
||||
q = listvmos(j)
|
||||
if(p .EQ. q) cycle
|
||||
if(tableUniqueAlphas(p,q)) then
|
||||
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
|
||||
! SOMO -> VMO
|
||||
Jsomo = IBCLR(Isomo,p-1)
|
||||
Jsomo = IBSET(Jsomo,q-1)
|
||||
Jdomo = Idomo
|
||||
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
|
||||
! SOMO -> SOMO
|
||||
Jsomo = IBCLR(Isomo,p-1)
|
||||
Jsomo = IBCLR(Jsomo,q-1)
|
||||
Jdomo = IBSET(Idomo,q-1)
|
||||
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
|
||||
! DOMO -> VMO
|
||||
Jsomo = IBSET(Isomo,p-1)
|
||||
Jsomo = IBSET(Jsomo,q-1)
|
||||
Jdomo = IBCLR(Idomo,p-1)
|
||||
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
|
||||
! DOMO -> SOMO
|
||||
Jsomo = IBSET(Isomo,p-1)
|
||||
Jsomo = IBCLR(Jsomo,q-1)
|
||||
Jdomo = IBCLR(Idomo,p-1)
|
||||
Jdomo = IBSET(Jdomo,q-1)
|
||||
else
|
||||
print*,"Something went wrong in obtain_associated_alphaI"
|
||||
endif
|
||||
|
||||
! SOMO
|
||||
NalphaIcfg += 1
|
||||
!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg
|
||||
alphasIcfg(1,1,NalphaIcfg) = Jsomo
|
||||
alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
|
||||
endif
|
||||
end do
|
||||
end do
|
||||
|
||||
! Check if this Icfg has been previously generated as a mono
|
||||
ppExistsQ = .False.
|
||||
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
|
||||
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
|
||||
do k = 1, idxI-1
|
||||
diffSOMO = IEOR(Isomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
|
||||
diffDOMO = IEOR(Idomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
|
||||
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
|
||||
ndiffSOMO = POPCNT(diffSOMO)
|
||||
ndiffDOMO = POPCNT(diffDOMO)
|
||||
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
|
||||
if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
|
||||
ppExistsQ = .TRUE.
|
||||
EXIT
|
||||
endif
|
||||
end do
|
||||
! Diagonal part (pp,qq)
|
||||
if(nholes > 0 .AND. (.NOT. ppExistsQ))then
|
||||
! SOMO
|
||||
NalphaIcfg += 1
|
||||
!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg
|
||||
!call debug_spindet(Idomo,1)
|
||||
!call debug_spindet(Jdomo,1)
|
||||
alphasIcfg(1,1,NalphaIcfg) = Icfg(1,1)
|
||||
alphasIcfg(1,2,NalphaIcfg) = Icfg(1,2)
|
||||
endif
|
||||
|
||||
end subroutine
|
||||
|
||||
function getNSOMO(Icfg) result(NSOMO)
|
||||
implicit none
|
||||
integer(bit_kind),intent(in) :: Icfg(N_int,2)
|
||||
@ -47,6 +317,7 @@ 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
|
||||
@ -80,26 +351,44 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
|
||||
! SOMO -> VMO
|
||||
!print *,"type -> SOMO -> VMO"
|
||||
!Isomo = IEOR(Isomo,Jsomo)
|
||||
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))
|
||||
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)
|
||||
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))
|
||||
if(p.LT.q) then
|
||||
mask = ISHFT(1_8,p) - 1
|
||||
Jsomo = IAND(Jsomo,mask)
|
||||
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
|
||||
mask = ISHFT(1_8,q) - 1
|
||||
Isomo = IAND(Isomo,mask)
|
||||
qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask)) + 1
|
||||
else
|
||||
mask = ISHFT(1_8,p) - 1
|
||||
Jsomo = IAND(Jsomo,mask)
|
||||
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask)) + 1
|
||||
mask = ISHFT(1_8,q) - 1
|
||||
Isomo = IAND(Isomo,mask)
|
||||
qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
|
||||
endif
|
||||
case default
|
||||
print *,"something is wrong in convertOrbIdsToModelSpaceIds"
|
||||
end select
|
||||
endif
|
||||
!print *,p,q,"model ids=",pmodel,qmodel
|
||||
!print *,p,q,"model ids=",pmodel,qmodel
|
||||
end subroutine convertOrbIdsToModelSpaceIds
|
||||
|
||||
@ -65,11 +65,6 @@ subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
|
||||
integer :: nbetas
|
||||
integer :: count, k
|
||||
|
||||
! Remove the DOMOs
|
||||
mask2 = IAND(Ialpha,Ibeta)
|
||||
deta = IEOR(Ialpha,mask2)
|
||||
detb = IEOR(Ibeta ,mask2)
|
||||
|
||||
! Find how many alpha electrons there are in all the N_ints
|
||||
integer :: Na(N_int)
|
||||
do k=1,N_int
|
||||
|
||||
Loading…
Reference in New Issue
Block a user