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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-24 12:33:30 +01:00

Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf

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Anthony Scemama 2021-03-01 18:35:31 +01:00
commit f8a60ec979

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subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes, diagfactors)
implicit none
use bitmasks
BEGIN_DOC
! Documentation for obtain_connected_I_foralpha
! This function returns all those selected configurations
! which are connected to the input configuration
! Ialpha by a single excitation.
!
! The type of excitations are ordered as follows:
! Type 1 - SOMO -> SOMO
! Type 2 - DOMO -> VMO
! Type 3 - SOMO -> VMO
! Type 4 - DOMO -> SOMO
!
! Order of operators
! \alpha> = a^\dag_p a_q |I> = E_pq |I>
END_DOC
integer ,intent(in) :: idxI
integer(bit_kind),intent(in) :: Ialpha(N_int,2)
integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
integer ,intent(out) :: 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
integer*8 :: Jsomo
integer*8 :: IJsomo
integer*8 :: diffSOMO
integer*8 :: diffDOMO
integer*8 :: xordiffSOMODOMO
integer :: ndiffSOMO
integer :: ndiffDOMO
integer :: nxordiffSOMODOMO
integer :: ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
integer :: listholes(mo_num)
integer :: holetype(mo_num)
nconnectedI = 0
p = 0
q = 0
do i=idxI,N_configuration
Isomo = Ialpha(1,1)
Idomo = Ialpha(1,2)
Jsomo = psi_configuration(1,1,i)
Jdomo = psi_configuration(1,2,i)
!call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1)
!print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
!call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1)
diffSOMO = IEOR(Isomo,Jsomo)
diffDOMO = IEOR(Idomo,Jdomo)
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO)
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((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
!call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1)
select case(ndiffDOMO)
case (0)
! SOMO -> VMO
!print *,"obt SOMO -> VMO"
extyp = 3
IJsomo = IEOR(Isomo, Jsomo)
p = TRAILZ(IAND(Isomo,IJsomo)) + 1
IJsomo = IBCLR(IJsomo,p-1)
q = TRAILZ(IJsomo) + 1
case (1)
! DOMO -> VMO
! or
! SOMO -> SOMO
nsomoJ = POPCNT(Jsomo)
nsomoalpha = POPCNT(Isomo)
if(nsomoJ .GT. nsomoalpha) then
! DOMO -> VMO
!print *,"obt DOMO -> VMO"
extyp = 2
p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
Isomo = IEOR(Isomo, Jsomo)
Isomo = IBCLR(Isomo,p-1)
q = TRAILZ(Isomo) + 1
else
! SOMO -> SOMO
!print *,"obt SOMO -> SOMO"
extyp = 1
q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
Isomo = IEOR(Isomo, Jsomo)
Isomo = IBCLR(Isomo,q-1)
p = TRAILZ(Isomo) + 1
end if
case (2)
! DOMO -> SOMO
!print *,"obt DOMO -> SOMO"
extyp = 4
IJsomo = IEOR(Isomo, Jsomo)
p = TRAILZ(IAND(Jsomo,IJsomo)) + 1
IJsomo = IBCLR(IJsomo,p-1)
q = TRAILZ(IJsomo) + 1
case default
print *,"something went wront in get connectedI"
end select
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 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
end subroutine obtain_connected_I_foralpha