mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 14:33:38 +01:00
600 lines
20 KiB
Fortran
600 lines
20 KiB
Fortran
use bitmasks
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), alphasIcfg_list , (N_int,2,N_configuration,mo_num*(mo_num))]
|
|
&BEGIN_PROVIDER [ integer, NalphaIcfg_list, (N_configuration) ]
|
|
implicit none
|
|
!use bitmasks
|
|
BEGIN_DOC
|
|
! Documentation for alphasI
|
|
! Returns the associated alpha's for
|
|
! the input configuration Icfg.
|
|
END_DOC
|
|
|
|
integer :: idxI ! The id of the Ith CFG
|
|
integer(bit_kind) :: Icfg(N_int,2)
|
|
integer :: NalphaIcfg
|
|
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,ii
|
|
integer :: j,jj
|
|
integer :: k,kk
|
|
integer :: kstart
|
|
integer :: kend
|
|
integer :: Nsomo_I
|
|
integer :: hole
|
|
integer :: p
|
|
integer :: q
|
|
integer :: countalphas
|
|
logical :: pqAlreadyGenQ
|
|
logical :: pqExistsQ
|
|
logical :: ppExistsQ
|
|
integer*8 :: MS
|
|
|
|
double precision :: t0, t1
|
|
call wall_time(t0)
|
|
|
|
MS = elec_alpha_num-elec_beta_num
|
|
|
|
allocate(tableUniqueAlphas(mo_num,mo_num))
|
|
NalphaIcfg_list = 0
|
|
|
|
do idxI = 1, N_configuration
|
|
|
|
Icfg = psi_configuration(:,:,idxI)
|
|
|
|
Isomo = iand(act_bitmask(1,1),Icfg(1,1))
|
|
Idomo = iand(act_bitmask(1,1),Icfg(1,2))
|
|
|
|
! find out all pq holes possible
|
|
nholes = 0
|
|
! holes in SOMO
|
|
do ii = 1,n_act_orb
|
|
i = list_act(ii)
|
|
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 ii = 1,n_act_orb
|
|
i = list_act(ii)
|
|
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 ii = 1,n_act_orb
|
|
i = list_act(ii)
|
|
if(IAND(Idomo,(IBSET(0_8,i-1))) .EQ. 0) then
|
|
if(IAND(Isomo,(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) then
|
|
nvmos += 1
|
|
listvmos(nvmos) = i
|
|
vmotype(nvmos) = 2
|
|
end if
|
|
end if
|
|
end do
|
|
|
|
tableUniqueAlphas = .FALSE.
|
|
|
|
! Now find the allowed (p,q) excitations
|
|
Isomo = iand(act_bitmask(1,1),Icfg(1,1))
|
|
Idomo = iand(act_bitmask(1,1),Icfg(1,2))
|
|
Nsomo_I = POPCNT(Isomo)
|
|
if(Nsomo_I .EQ. 0) then
|
|
kstart = 1
|
|
else
|
|
kstart = cfg_seniority_index(max(NSOMOMin,Nsomo_I-2))
|
|
endif
|
|
kend = idxI-1
|
|
|
|
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
|
|
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
|
|
kend = idxI-1
|
|
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)
|
|
! Check for Minimal alpha electrons (MS)
|
|
if(POPCNT(Jsomo).ge.MS)then
|
|
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
|
|
kend = idxI-1
|
|
else
|
|
cycle
|
|
endif
|
|
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)
|
|
kstart = cfg_seniority_index(Nsomo_I)
|
|
kend = idxI-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)
|
|
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
|
|
kend = idxI-1
|
|
else
|
|
print*,"Something went wrong in obtain_associated_alphaI"
|
|
endif
|
|
! Check for Minimal alpha electrons (MS)
|
|
if(POPCNT(Jsomo).lt.MS)then
|
|
cycle
|
|
endif
|
|
|
|
! Again, we don't have to search from 1
|
|
! we just use seniority to find the
|
|
! first index with NSOMO - 2 to NSOMO + 2
|
|
! this is what is done in kstart, kend
|
|
|
|
pqAlreadyGenQ = .FALSE.
|
|
! First check if it can be generated before
|
|
do k = kstart, kend
|
|
diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
|
|
ndiffSOMO = POPCNT(diffSOMO)
|
|
if((ndiffSOMO .NE. 0) .AND. (ndiffSOMO .NE. 2)) cycle
|
|
diffDOMO = IEOR(Jdomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
|
|
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
|
|
ndiffDOMO = POPCNT(diffDOMO)
|
|
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
|
|
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
|
|
!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((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
|
|
pqAlreadyGenQ = .TRUE.
|
|
EXIT
|
|
endif
|
|
end do
|
|
|
|
if(pqAlreadyGenQ) cycle
|
|
|
|
pqExistsQ = .FALSE.
|
|
|
|
if(.NOT. pqExistsQ) then
|
|
tableUniqueAlphas(p,q) = .TRUE.
|
|
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)
|
|
if(POPCNT(Jsomo).ge.MS)then
|
|
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
|
|
kend = idxI-1
|
|
else
|
|
cycle
|
|
endif
|
|
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
|
|
!print *,i,j,"|",NalphaIcfg, Jsomo, IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
|
|
if(POPCNT(Jsomo) .ge. NSOMOMin) then
|
|
NalphaIcfg += 1
|
|
alphasIcfg_list(1,1,idxI,NalphaIcfg) = Jsomo
|
|
alphasIcfg_list(1,2,idxI,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
|
|
NalphaIcfg_list(idxI) = NalphaIcfg
|
|
endif
|
|
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))
|
|
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
|
|
do k = kstart, idxI-1
|
|
diffSOMO = IEOR(Isomo,iand(act_bitmask(1,1),psi_configuration(1,1,k)))
|
|
ndiffSOMO = POPCNT(diffSOMO)
|
|
if (ndiffSOMO /= 2) cycle
|
|
diffDOMO = IEOR(Idomo,iand(act_bitmask(1,1),psi_configuration(1,2,k)))
|
|
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
|
|
ndiffDOMO = POPCNT(diffDOMO)
|
|
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
|
|
if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4)) then
|
|
ppExistsQ = .TRUE.
|
|
EXIT
|
|
endif
|
|
end do
|
|
! Diagonal part (pp,qq)
|
|
if(nholes > 0 .AND. (.NOT. ppExistsQ))then
|
|
! SOMO
|
|
if(POPCNT(Jsomo) .ge. NSOMOMin) then
|
|
NalphaIcfg += 1
|
|
alphasIcfg_list(1,1,idxI,NalphaIcfg) = Icfg(1,1)
|
|
alphasIcfg_list(1,2,idxI,NalphaIcfg) = Icfg(1,2)
|
|
NalphaIcfg_list(idxI) = NalphaIcfg
|
|
endif
|
|
endif
|
|
|
|
NalphaIcfg = 0
|
|
enddo ! end loop idxI
|
|
call wall_time(t1)
|
|
print *, 'Preparation : ', t1 - t0
|
|
|
|
END_PROVIDER
|
|
|
|
subroutine obtain_associated_alphaI(idxI, Icfg, alphasIcfg, NalphaIcfg)
|
|
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
|
|
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, ii
|
|
integer :: j, jj
|
|
integer :: k, kk
|
|
integer :: kstart
|
|
integer :: kend
|
|
integer :: Nsomo_I
|
|
integer :: hole
|
|
integer :: p
|
|
integer :: q
|
|
integer :: countalphas
|
|
logical :: pqAlreadyGenQ
|
|
logical :: pqExistsQ
|
|
logical :: ppExistsQ
|
|
Isomo = iand(act_bitmask(1,1),Icfg(1,1))
|
|
Idomo = iand(act_bitmask(1,1),Icfg(1,2))
|
|
!print*,"Input cfg"
|
|
!call debug_spindet(Isomo,1)
|
|
!call debug_spindet(Idomo,1)
|
|
|
|
! find out all pq holes possible
|
|
nholes = 0
|
|
! holes in SOMO
|
|
do ii = 1,n_act_orb
|
|
i = list_act(ii)
|
|
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 ii = 1,n_act_orb
|
|
i = list_act(ii)
|
|
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 ii = 1,n_act_orb
|
|
i = list_act(ii)
|
|
!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(act_bitmask(1,1),Icfg(1,1))
|
|
Idomo = iand(act_bitmask(1,1),Icfg(1,2))
|
|
Nsomo_I = POPCNT(Isomo)
|
|
if(Nsomo_I .EQ. 0) then
|
|
kstart = 1
|
|
else
|
|
kstart = cfg_seniority_index(max(NSOMOMin,Nsomo_I-2))
|
|
endif
|
|
kend = idxI-1
|
|
!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
|
|
|
|
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
|
|
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
|
|
kend = idxI-1
|
|
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)
|
|
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
|
|
kend = idxI-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)
|
|
kstart = cfg_seniority_index(Nsomo_I)
|
|
kend = idxI-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)
|
|
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
|
|
kend = idxI-1
|
|
else
|
|
print*,"Something went wrong in obtain_associated_alphaI"
|
|
endif
|
|
|
|
! Again, we don't have to search from 1
|
|
! we just use seniortiy to find the
|
|
! first index with NSOMO - 2 to NSOMO + 2
|
|
! this is what is done in kstart, kend
|
|
|
|
pqAlreadyGenQ = .FALSE.
|
|
! First check if it can be generated before
|
|
do k = kstart, kend
|
|
diffSOMO = IEOR(Jsomo,iand(act_bitmask(1,1),psi_configuration(1,1,k)))
|
|
ndiffSOMO = POPCNT(diffSOMO)
|
|
if((ndiffSOMO .NE. 0) .AND. (ndiffSOMO .NE. 2)) cycle
|
|
diffDOMO = IEOR(Jdomo,iand(act_bitmask(1,1),psi_configuration(1,2,k)))
|
|
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
|
|
ndiffDOMO = POPCNT(diffDOMO)
|
|
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
|
|
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
|
|
!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((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
|
|
pqAlreadyGenQ = .TRUE.
|
|
!EXIT
|
|
!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 *,i,j,"|",NalphaIcfg
|
|
alphasIcfg(1,1,NalphaIcfg) = Jsomo
|
|
alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
|
|
!print *,"I = ",idxI, " Na=",NalphaIcfg," - ",Jsomo, 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(act_bitmask(1,1),Icfg(1,1))
|
|
Idomo = iand(act_bitmask(1,1),Icfg(1,2))
|
|
do k = 1, idxI-1
|
|
diffSOMO = IEOR(Isomo,iand(act_bitmask(1,1),psi_configuration(1,1,k)))
|
|
diffDOMO = IEOR(Idomo,iand(act_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)
|
|
integer :: NSOMO
|
|
integer :: i
|
|
NSOMO = 0
|
|
do i = 1,N_int
|
|
NSOMO += POPCNT(Icfg(i,1))
|
|
enddo
|
|
end function getNSOMO
|