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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-03 20:13:43 +01:00
qp2/src/csf/obtain_I_foralpha.irp.f
2022-06-20 19:55:44 +02:00

398 lines
14 KiB
Fortran

subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI, nconnectedI,ntotalconnectedI)
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
! givenI 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) :: givenI(N_int,2)
integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
integer ,intent(out) :: idxs_connectedI(*)
integer,intent(out) :: nconnectedI
integer,intent(out) :: ntotalconnectedI
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 :: iii,ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
integer :: listholes(mo_num)
integer :: holetype(mo_num)
integer :: end_index
integer :: Nsomo_I
!
! 2 2 1 1 0 0 : 1 1 0 0 0 0
! 0 0 1 1 0 0
!
! 2 1 1 1 1 0 : 1 0 0 0 0 0
! 0 1 1 1 1 0
!xorS 0 1 0 0 1 0 : 2
!xorD 0 1 0 0 0 0 : 1
!xorSD 0 0 0 0 1 0 : 1
! -----
! 4
! 1 1 1 1 1 1 : 0 0 0 0 0 0
! 1 1 1 1 1 1
! 1 1 0 0 1 1 : 4
! 1 1 0 0 0 0 : 2
! 0 0 0 0 1 1 : 2
! -----
! 8
!
nconnectedI = 0
ntotalconnectedI = 0
end_index = N_configuration
! Since CFGs are sorted wrt to seniority
! we don't have to search the full CFG list
Isomo = givenI(1,1)
Idomo = givenI(1,2)
Nsomo_I = POPCNT(Isomo)
end_index = min(N_configuration,cfg_seniority_index(min(Nsomo_I+6,elec_num))-1)
if(end_index .LT. 0) end_index= N_configuration
!end_index = N_configuration
!print *,"Start and End = ",idxI, end_index
p = 0
q = 0
do i=idxI,end_index
!if(.True.) then
! nconnectedI += 1
! connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
! idxs_connectedI(nconnectedI)=i
! cycle
!endif
Isomo = givenI(1,1)
Idomo = givenI(1,2)
Jsomo = psi_configuration(1,1,i)
Jdomo = psi_configuration(1,2,i)
diffSOMO = IEOR(Isomo,Jsomo)
ndiffSOMO = POPCNT(diffSOMO)
diffDOMO = IEOR(Idomo,Jdomo)
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
!-------
! MONO |
!-------
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)=i
ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
else if((nxordiffSOMODOMO .EQ. 8) .AND. ndiffSOMO .EQ. 4) then
!----------------------------
! DOMO -> VMO + DOMO -> VMO |
!----------------------------
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)=i
ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
else if((nxordiffSOMODOMO .EQ. 6) .AND. ndiffSOMO .EQ. 2) then
!----------------------------
! DOUBLE
!----------------------------
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)=i
ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
else if((nxordiffSOMODOMO .EQ. 2) .AND. ndiffSOMO .EQ. 3) then
!-----------------
! DOUBLE
!-----------------
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)=i
ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
else if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 0) then
!-----------------
! DOUBLE
!-----------------
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)=i
ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
else if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
!--------
! I = I |
!--------
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)= i
! find out all pq holes possible
nholes = 0
! holes in SOMO
Isomo = psi_configuration(1,1,i)
Idomo = psi_configuration(1,2,i)
do iii = 1,n_act_orb
ii = list_act(iii)
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 iii = 1,n_act_orb
ii = list_act(iii)
if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = ii
holetype(nholes) = 2
endif
end do
ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1)*nholes)
endif
end do
end subroutine obtain_connected_J_givenI
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 :: iii,ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
integer :: listholes(mo_num)
integer :: holetype(mo_num)
integer :: end_index
integer :: Nsomo_alpha
integer*8 :: MS
MS = elec_alpha_num-elec_beta_num
nconnectedI = 0
end_index = N_configuration
! Since CFGs are sorted wrt to seniority
! we don't have to search the full CFG list
Isomo = Ialpha(1,1)
Idomo = Ialpha(1,2)
Nsomo_alpha = POPCNT(Isomo)
end_index = min(N_configuration,cfg_seniority_index(min(Nsomo_alpha+4,elec_num))-1)
if(end_index .LT. 0) end_index= N_configuration
end_index = N_configuration
p = 0
q = 0
if (N_int > 1) stop 'obtain_connected_i_foralpha : N_int > 1'
do i=idxI,end_index
Isomo = Ialpha(1,1)
Idomo = Ialpha(1,2)
Jsomo = psi_configuration(1,1,i)
Jdomo = psi_configuration(1,2,i)
! Check for Minimal alpha electrons (MS)
if(POPCNT(Isomo).lt.MS)then
cycle
endif
diffSOMO = IEOR(Isomo,Jsomo)
ndiffSOMO = POPCNT(diffSOMO)
!if(idxI.eq.1)then
! print *," \t idxI=",i," diffS=",ndiffSOMO," popJs=", POPCNT(Jsomo)," popIs=",POPCNT(Isomo)
!endif
diffDOMO = IEOR(Idomo,Jdomo)
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
select case(ndiffDOMO)
case (0)
! SOMO -> VMO
!print *,"obt SOMO -> VMO"
extyp = 3
IJsomo = IEOR(Isomo, Jsomo)
!IRP_IF WITHOUT_TRAILZ
! p = (popcnt(ieor( IAND(Isomo,IJsomo) , IAND(Isomo,IJsomo) -1))-1) + 1
!IRP_ELSE
p = TRAILZ(IAND(Isomo,IJsomo)) + 1
!IRP_ENDIF
IJsomo = IBCLR(IJsomo,p-1)
!IRP_IF WITHOUT_TRAILZ
! q = (popcnt(ieor(IJsomo,IJsomo-1))-1) + 1
!IRP_ELSE
q = TRAILZ(IJsomo) + 1
!IRP_ENDIF
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
!IRP_IF WITHOUT_TRAILZ
! p = (popcnt(ieor( IEOR(Idomo,Jdomo),IEOR(Idomo,Jdomo) -1))-1) + 1
!IRP_ELSE
p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
!IRP_ENDIF
Isomo = IEOR(Isomo, Jsomo)
Isomo = IBCLR(Isomo,p-1)
!IRP_IF WITHOUT_TRAILZ
! q = (popcnt(ieor(Isomo,Isomo-1))-1) + 1
!IRP_ELSE
q = TRAILZ(Isomo) + 1
!IRP_ENDIF
else
! SOMO -> SOMO
!print *,"obt SOMO -> SOMO"
extyp = 1
!IRP_IF WITHOUT_TRAILZ
! q = (popcnt(ieor( IEOR(Idomo,Jdomo), IEOR(Idomo,Jdomo)-1))-1) + 1
!IRP_ELSE
q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
!IRP_ENDIF
Isomo = IEOR(Isomo, Jsomo)
Isomo = IBCLR(Isomo,q-1)
!IRP_IF WITHOUT_TRAILZ
! p = (popcnt(ieor(Isomo,Isomo-1))-1) + 1
!IRP_ELSE
p = TRAILZ(Isomo) + 1
!IRP_ENDIF
! Check for Minimal alpha electrons (MS)
!if(POPCNT(Isomo).lt.MS)then
! cycle
!endif
end if
case (2)
! DOMO -> SOMO
!print *,"obt DOMO -> SOMO"
extyp = 4
IJsomo = IEOR(Isomo, Jsomo)
!IRP_IF WITHOUT_TRAILZ
! p = (popcnt(ieor( IAND(Jsomo,IJsomo), IAND(Jsomo,IJsomo)-1))-1) + 1
!IRP_ELSE
p = TRAILZ(IAND(Jsomo,IJsomo)) + 1
!IRP_ENDIF
IJsomo = IBCLR(IJsomo,p-1)
!IRP_IF WITHOUT_TRAILZ
! q = (popcnt(ieor( IJsomo , IJsomo -1))-1) + 1
!IRP_ELSE
q = TRAILZ(IJsomo) + 1
!IRP_ENDIF
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
do k=1,N_int
connectedI(k,1,nconnectedI) = psi_configuration(k,1,i)
connectedI(k,2,nconnectedI) = psi_configuration(k,2,i)
enddo
idxs_connectedI(nconnectedI)=starti
excitationIds(1,nconnectedI)=p
excitationIds(2,nconnectedI)=q
excitationTypes(nconnectedI) = extyp
diagfactors(nconnectedI) = 1.0d0
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 iii = 1,n_act_orb
ii = list_act(iii)
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 iii = 1,n_act_orb
ii = list_act(iii)
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
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
endif
enddo
endif
end do
end subroutine obtain_connected_I_foralpha