mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-07-22 18:57:36 +02:00
Add obtain_I_foralpha file.
This commit is contained in:
v1j4y
parent
c38d25fdba
commit
ed24ef6445
178
src/csf/obtain_I_foralpha.irp.f
Normal file
178
src/csf/obtain_I_foralpha.irp.f
Normal file
@ -0,0 +1,178 @@
|
||||
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
|
||||
Loading…
Reference in New Issue
Block a user