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Added function for connected Is #143.

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v1j4y 2021-02-01 16:52:40 +01:00
parent e8f5ad4107
commit b6c4e14ad4
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90
src/determinants/configuration_CI_sigma_helpers.irp.f
View File

@ -215,3 +215,93 @@
end do
end subroutine
subroutine obtain_connected_I_foralpha(Ialpha, connectedI, nconnectedI, excitationIds, excitationTypes)
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(bit_kind),intent(in) :: Ialpha(N_int,2)
integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
integer,intent(out) :: nconnectedI
integer,intent(out) :: excitationIds(2,*)
integer,intent(out) :: excitationTypes(*)
integer*8 :: Idomo
integer*8 :: Isomo
integer*8 :: Jdomo
integer*8 :: Jsomo
integer*8 :: diffSOMO
integer*8 :: diffDOMO
integer :: ndiffSOMO
integer :: ndiffDOMO
integer :: i,j,k,l,p,q,nsomoI,nsomoalpha
nconnectedI = 0
Isomo = Ialpha(1,1)
Idomo = Ialpha(1,2)
do i=1,N_configuration
diffSOMO = XOR(Isomo,psi_configuration(1,1,i))
diffDOMO = XOR(Idomo,psi_configuration(1,2,i))
ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO)
if(POPCNT(XOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
select case(ndiffDOMO)
case (0)
! SOMO -> VMO
excitationTypes(nconnectedI) = 3
Jsomo = XOR(Isomo, psi_configuration(1,1,i))
p = TRAILZ(iand(Jsomo,Isomo))
q = TRAILZ(iand(Jsomo,psi_configuration(1,1,i)))
case (1)
! DOMO -> VMO
! or
! SOMO -> SOMO
nsomoI = POPCNT(psi_configuration(1,1,i))
nsomoalpha = POPCNT(Isomo)
if(nsomoI .GT. nsomoalpha) then
! DOMO -> VMO
excitationTypes(nconnectedI) = 2
Jdomo = XOR(Idomo, psi_configuration(1,2,i))
Jsomo = XOR(Jdomo,XOR(Isomo, psi_configuration(1,1,i)))
p = TRAILZ(Jdomo)
q = TRAILZ(Jsomo)
else
! SOMO -> SOMO
excitationTypes(nconnectedI) = 1
Jdomo = XOR(Idomo, psi_configuration(1,2,i))
Jsomo = XOR(Jdomo,XOR(Isomo, psi_configuration(1,1,i)))
q = TRAILZ(Jdomo)
p = TRAILZ(Jsomo)
end if
case (2)
! DOMO -> SOMO
excitationTypes(nconnectedI) = 4
Jdomo = XOR(Idomo, psi_configuration(1,2,i))
p = TRAILZ(iand(Jdomo,Idomo))
q = TRAILZ(iand(Jdomo,psi_configuration(1,2,i)))
case default
print *,"something went wront in get connectedI"
end select
excitationIds(1,nconnectedI)=p
excitationIds(2,nconnectedI)=q
endif
end do
end subroutine obtain_connected_I_foralpha

97
src/determinants/configuration_CI_sigma_helpers.org
View File

@ -234,3 +234,100 @@ the input determinant \(|D_I\rangle\).
end subroutine
#+end_src
** Given an \(\alpha\) CFG, return all the \(|I\rangle\) CFGs
Next step is to obtain the connected CFGs \(|I\rangle\) that belong to the selected space
given a RI configuration \(|\alpha\rangle\).
#+begin_src f90 :main no :tangle configuration_CI_sigma_helpers.irp.f
subroutine obtain_connected_I_foralpha(Ialpha, connectedI, nconnectedI, excitationIds, excitationTypes)
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(bit_kind),intent(in) :: Ialpha(N_int,2)
integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
integer,intent(out) :: nconnectedI
integer,intent(out) :: excitationIds(2,*)
integer,intent(out) :: excitationTypes(*)
integer*8 :: Idomo
integer*8 :: Isomo
integer*8 :: Jdomo
integer*8 :: Jsomo
integer*8 :: diffSOMO
integer*8 :: diffDOMO
integer :: ndiffSOMO
integer :: ndiffDOMO
integer :: i,j,k,l,p,q,nsomoI,nsomoalpha
nconnectedI = 0
Isomo = Ialpha(1,1)
Idomo = Ialpha(1,2)
do i=1,N_configuration
diffSOMO = XOR(Isomo,psi_configuration(1,1,i))
diffDOMO = XOR(Idomo,psi_configuration(1,2,i))
ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO)
if(POPCNT(XOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
select case(ndiffDOMO)
case (0)
! SOMO -> VMO
excitationTypes(nconnectedI) = 3
Jsomo = XOR(Isomo, psi_configuration(1,1,i))
p = TRAILZ(iand(Jsomo,Isomo))
q = TRAILZ(iand(Jsomo,psi_configuration(1,1,i)))
case (1)
! DOMO -> VMO
! or
! SOMO -> SOMO
nsomoI = POPCNT(psi_configuration(1,1,i))
nsomoalpha = POPCNT(Isomo)
if(nsomoI .GT. nsomoalpha) then
! DOMO -> VMO
excitationTypes(nconnectedI) = 2
Jdomo = XOR(Idomo, psi_configuration(1,2,i))
Jsomo = XOR(Jdomo,XOR(Isomo, psi_configuration(1,1,i)))
p = TRAILZ(Jdomo)
q = TRAILZ(Jsomo)
else
! SOMO -> SOMO
excitationTypes(nconnectedI) = 1
Jdomo = XOR(Idomo, psi_configuration(1,2,i))
Jsomo = XOR(Jdomo,XOR(Isomo, psi_configuration(1,1,i)))
q = TRAILZ(Jdomo)
p = TRAILZ(Jsomo)
end if
case (2)
! DOMO -> SOMO
excitationTypes(nconnectedI) = 4
Jdomo = XOR(Idomo, psi_configuration(1,2,i))
p = TRAILZ(iand(Jdomo,Idomo))
q = TRAILZ(iand(Jdomo,psi_configuration(1,2,i)))
case default
print *,"something went wront in get connectedI"
end select
excitationIds(1,nconnectedI)=p
excitationIds(2,nconnectedI)=q
endif
end do
end subroutine obtain_connected_I_foralpha
#+end_src