2022-06-14 12:51:35 +02:00
|
|
|
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
|
2022-06-17 11:05:27 +02:00
|
|
|
integer :: iii,ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
|
2022-06-14 12:51:35 +02:00
|
|
|
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)
|
2022-06-17 11:05:27 +02:00
|
|
|
do iii = 1,n_act_orb
|
|
|
|
ii = list_act(iii)
|
2022-06-14 12:51:35 +02:00
|
|
|
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
|
2022-06-17 11:05:27 +02:00
|
|
|
do iii = 1,n_act_orb
|
|
|
|
ii = list_act(iii)
|
2022-06-14 12:51:35 +02:00
|
|
|
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
|
2022-06-20 19:55:44 +02:00
|
|
|
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
|
2022-06-14 12:51:35 +02:00
|
|
|
|
|
|
|
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)
|
2022-06-20 19:55:44 +02:00
|
|
|
! Check for Minimal alpha electrons (MS)
|
|
|
|
if(POPCNT(Isomo).lt.MS)then
|
|
|
|
cycle
|
|
|
|
endif
|
2022-06-14 12:51:35 +02:00
|
|
|
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
|
2022-06-20 19:55:44 +02:00
|
|
|
! Check for Minimal alpha electrons (MS)
|
|
|
|
!if(POPCNT(Isomo).lt.MS)then
|
|
|
|
! cycle
|
|
|
|
!endif
|
2022-06-14 12:51:35 +02:00
|
|
|
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)
|
2022-06-17 11:05:27 +02:00
|
|
|
do iii = 1,n_act_orb
|
|
|
|
ii = list_act(iii)
|
2022-06-14 12:51:35 +02:00
|
|
|
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
|
2022-06-17 11:05:27 +02:00
|
|
|
do iii = 1,n_act_orb
|
|
|
|
ii = list_act(iii)
|
2022-06-14 12:51:35 +02:00
|
|
|
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
|