mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-15 00:38:34 +02:00
237 lines
8.2 KiB
Org Mode
237 lines
8.2 KiB
Org Mode
#+title: Configuration Sigma Vector Helpers
|
|
#+author: Vijay Gopal Chilkuri
|
|
#+email: vijay.gopal.c@gmail.com
|
|
|
|
* Generate the singly excited configurations on-the-fly
|
|
|
|
The algorithm is based on the work by Garniron et. al. (see thesis Chap 5).
|
|
The basic idea is to generate \(|\alpha\rangle\)'s on-the-fly.
|
|
|
|
The algorithm is based on the idea of splitting the list of \(|\alpha\rangle\)'s
|
|
into blocks associated with a selected determinant \(|D_I\rangle\).
|
|
|
|
** Create a function to return a list of alphas
|
|
|
|
Here we create a list of \(|\alpha\rangle\)'s associated with
|
|
the input determinant \(|D_I\rangle\).
|
|
|
|
#+begin_src f90 :main no :tangle configuration_CI_sigma_helpers.irp.f
|
|
subroutine obtain_associated_alphaI(idxI, Icfg, alphasIcfg, NalphaIcfg)
|
|
implicit none
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! Documentation for alphasI
|
|
! Returns the associated alpha's for
|
|
! the input configuration Icfg.
|
|
END_DOC
|
|
|
|
integer,intent(in) :: idxI ! The id of the Ith CFG
|
|
integer(bit_kind),intent(in) :: Icfg(N_int,2)
|
|
integer,intent(out) :: NalphaIcfg
|
|
integer(bit_kind),intent(out) :: alphasIcfg(N_int,2,*)
|
|
logical,dimension(:,:),allocatable :: tableUniqueAlphas
|
|
integer :: listholes(mo_num)
|
|
integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
|
|
integer :: nholes
|
|
integer :: nvmos
|
|
integer :: listvmos(mo_num)
|
|
integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
|
|
integer*8 :: Idomo
|
|
integer*8 :: Isomo
|
|
integer*8 :: Jdomo
|
|
integer*8 :: Jsomo
|
|
integer*8 :: diffSOMO
|
|
integer*8 :: diffDOMO
|
|
integer :: ndiffSOMO
|
|
integer :: ndiffDOMO
|
|
integer :: ndiffAll
|
|
integer :: i
|
|
integer :: j
|
|
integer :: k
|
|
integer :: hole
|
|
integer :: p
|
|
integer :: q
|
|
integer :: countalphas
|
|
logical :: pqAlreadyGenQ
|
|
logical :: pqExistsQ
|
|
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
|
|
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
|
|
!print*,"Input cfg"
|
|
!call debug_spindet(Isomo,1)
|
|
!call debug_spindet(Idomo,1)
|
|
|
|
!print*,n_act_orb, "monum=",mo_num," n_core=",n_core_orb
|
|
|
|
! find out all pq holes possible
|
|
nholes = 0
|
|
! holes in SOMO
|
|
do i = n_core_orb+1,n_core_orb + n_act_orb
|
|
if(POPCNT(IAND(Isomo,IBSET(0,i-1))) .EQ. 1) then
|
|
nholes += 1
|
|
listholes(nholes) = i
|
|
holetype(nholes) = 1
|
|
endif
|
|
end do
|
|
! holes in DOMO
|
|
do i = n_core_orb+1,n_core_orb + n_act_orb
|
|
if(POPCNT(IAND(Idomo,IBSET(0,i-1))) .EQ. 1) then
|
|
nholes += 1
|
|
listholes(nholes) = i
|
|
holetype(nholes) = 2
|
|
endif
|
|
end do
|
|
|
|
! find vmos
|
|
listvmos = -1
|
|
vmotype = -1
|
|
nvmos = 0
|
|
do i = n_core_orb+1,n_core_orb + n_act_orb
|
|
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0,i-1)))), POPCNT(IAND(Idomo,(IBSET(0,i-1))))
|
|
if(POPCNT(IAND(Isomo,(IBSET(0,i-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0,i-1)))) .EQ. 0) then
|
|
nvmos += 1
|
|
listvmos(nvmos) = i
|
|
vmotype(nvmos) = 1
|
|
else if(POPCNT(IAND(Isomo,(IBSET(0,i-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0,i-1)))) .EQ. 0 ) then
|
|
nvmos += 1
|
|
listvmos(nvmos) = i
|
|
vmotype(nvmos) = 2
|
|
end if
|
|
end do
|
|
|
|
!print *,"Nvmo=",nvmos
|
|
!print *,listvmos
|
|
!print *,vmotype
|
|
|
|
allocate(tableUniqueAlphas(mo_num,mo_num))
|
|
tableUniqueAlphas = .FALSE.
|
|
|
|
! Now find the allowed (p,q) excitations
|
|
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
|
|
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
|
|
!print *,"Isomo"
|
|
!call debug_spindet(Isomo,1)
|
|
!call debug_spindet(Idomo,1)
|
|
do i = 1,nholes
|
|
p = listholes(i)
|
|
do j = 1,nvmos
|
|
q = listvmos(j)
|
|
if(p == q) cycle
|
|
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
|
|
! SOMO -> VMO
|
|
Jsomo = IBCLR(Isomo,p-1)
|
|
Jsomo = IBSET(Jsomo,q-1)
|
|
Jdomo = Idomo
|
|
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
|
|
! SOMO -> SOMO
|
|
Jsomo = IBCLR(Isomo,p-1)
|
|
Jsomo = IBCLR(Jsomo,q-1)
|
|
Jdomo = IBSET(Idomo,q-1)
|
|
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
|
|
! DOMO -> VMO
|
|
Jsomo = IBSET(Isomo,p-1)
|
|
Jsomo = IBSET(Jsomo,q-1)
|
|
Jdomo = IBCLR(Idomo,p-1)
|
|
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
|
|
! DOMO -> SOMO
|
|
Jsomo = IBSET(Isomo,p-1)
|
|
Jsomo = IBCLR(Jsomo,q-1)
|
|
Jdomo = IBCLR(Idomo,p-1)
|
|
Jdomo = IBSET(Jdomo,q-1)
|
|
else
|
|
print*,"Something went wrong in obtain_associated_alphaI"
|
|
endif
|
|
|
|
|
|
pqAlreadyGenQ = .FALSE.
|
|
! First check if it can be generated before
|
|
do k = 1, idxI-1
|
|
diffSOMO = XOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
|
|
diffDOMO = XOR(Jdomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
|
|
ndiffSOMO = POPCNT(diffSOMO)
|
|
ndiffDOMO = POPCNT(diffDOMO)
|
|
if(POPCNT(XOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
|
|
pqAlreadyGenQ = .TRUE.
|
|
!print *,i,k,ndiffSOMO,ndiffDOMO
|
|
!call debug_spindet(Jsomo,1)
|
|
!call debug_spindet(Jdomo,1)
|
|
!call debug_spindet(iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)),1)
|
|
!call debug_spindet(iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)),1)
|
|
EXIT
|
|
endif
|
|
end do
|
|
|
|
if(pqAlreadyGenQ) cycle
|
|
|
|
pqExistsQ = .FALSE.
|
|
! now check if this exists in the selected list
|
|
do k = idxI, N_configuration
|
|
diffSOMO = XOR(OR(reunion_of_act_virt_bitmask(1,1),Jsomo),psi_configuration(1,1,k))
|
|
diffDOMO = XOR(OR(reunion_of_act_virt_bitmask(1,1),Jdomo),psi_configuration(1,2,k))
|
|
ndiffSOMO = POPCNT(diffSOMO)
|
|
ndiffDOMO = POPCNT(diffDOMO)
|
|
if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
|
|
pqExistsQ = .TRUE.
|
|
EXIT
|
|
endif
|
|
end do
|
|
|
|
if(.NOT. pqExistsQ) then
|
|
tableUniqueAlphas(p,q) = .TRUE.
|
|
!print *,p,q
|
|
!call debug_spindet(Jsomo,1)
|
|
!call debug_spindet(Jdomo,1)
|
|
endif
|
|
end do
|
|
end do
|
|
|
|
!print *,tableUniqueAlphas(:,:)
|
|
|
|
! prune list of alphas
|
|
Isomo = Icfg(1,1)
|
|
Idomo = Icfg(1,2)
|
|
Jsomo = Icfg(1,1)
|
|
Jdomo = Icfg(1,2)
|
|
NalphaIcfg = 0
|
|
do i = 1, nholes
|
|
p = listholes(i)
|
|
do j = 1, nvmos
|
|
q = listvmos(j)
|
|
if(tableUniqueAlphas(p,q)) then
|
|
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
|
|
! SOMO -> VMO
|
|
Jsomo = IBCLR(Isomo,p-1)
|
|
Jsomo = IBSET(Jsomo,q-1)
|
|
Jdomo = Idomo
|
|
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
|
|
! SOMO -> SOMO
|
|
Jsomo = IBCLR(Isomo,p-1)
|
|
Jsomo = IBCLR(Jsomo,q-1)
|
|
Jdomo = IBSET(Idomo,q-1)
|
|
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
|
|
! DOMO -> VMO
|
|
Jsomo = IBSET(Isomo,p-1)
|
|
Jsomo = IBSET(Jsomo,q-1)
|
|
Jdomo = IBCLR(Idomo,p-1)
|
|
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
|
|
! DOMO -> SOMO
|
|
Jsomo = IBSET(Isomo,p-1)
|
|
Jsomo = IBCLR(Jsomo,q-1)
|
|
Jdomo = IBCLR(Idomo,p-1)
|
|
Jdomo = IBSET(Jdomo,q-1)
|
|
else
|
|
print*,"Something went wrong in obtain_associated_alphaI"
|
|
endif
|
|
|
|
NalphaIcfg += 1
|
|
!print *,p,q,"|",holetype(i),vmotype(j)
|
|
!call debug_spindet(Jsomo,1)
|
|
!call debug_spindet(Jdomo,1)
|
|
alphasIcfg(1,1,NalphaIcfg) = Jsomo
|
|
alphasIcfg(1,2,NalphaIcfg) = Jdomo
|
|
endif
|
|
end do
|
|
end do
|
|
|
|
end subroutine
|
|
#+end_src
|