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Optimized configuration_CI_sigma_helpers, can do more.

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This commit is contained in:
vijay gopal chilkuri 2021-03-06 21:14:31 +01:00
parent e9c83b0f00
commit 0af09ac378
1 changed files with 29 additions and 4 deletions
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33
src/csf/configuration_CI_sigma_helpers.irp.f
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@ -32,6 +32,9 @@
integer :: i integer :: i
integer :: j integer :: j
integer :: k integer :: k
integer :: kstart
integer :: kend
integer :: Nsomo_I
integer :: hole integer :: hole
integer :: p integer :: p
integer :: q integer :: q
@ -93,6 +96,13 @@
! Now find the allowed (p,q) excitations ! Now find the allowed (p,q) excitations
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1)) Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2)) Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
Nsomo_I = POPCNT(Isomo)
if(Nsomo_I .EQ. 0) then
kstart = 1
else
kstart = cfg_seniority_index(Nsomo_I-2)
endif
kend = idxI-1
!print *,"Isomo" !print *,"Isomo"
!call debug_spindet(Isomo,1) !call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1) !call debug_spindet(Idomo,1)
@ -116,44 +126,59 @@
Jsomo = IBCLR(Isomo,p-1) Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1) Jsomo = IBSET(Jsomo,q-1)
Jdomo = Idomo Jdomo = Idomo
kstart = max(0,cfg_seniority_index(Nsomo_I-2))
kend = idxI-1
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
! SOMO -> SOMO ! SOMO -> SOMO
Jsomo = IBCLR(Isomo,p-1) Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1) Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBSET(Idomo,q-1) Jdomo = IBSET(Idomo,q-1)
kstart = max(0,cfg_seniority_index(Nsomo_I-4))
kend = idxI-1
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
! DOMO -> VMO ! DOMO -> VMO
Jsomo = IBSET(Isomo,p-1) Jsomo = IBSET(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1) Jsomo = IBSET(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1) Jdomo = IBCLR(Idomo,p-1)
kstart = cfg_seniority_index(Nsomo_I)
kend = idxI-1
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
! DOMO -> SOMO ! DOMO -> SOMO
Jsomo = IBSET(Isomo,p-1) Jsomo = IBSET(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1) Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1) Jdomo = IBCLR(Idomo,p-1)
Jdomo = IBSET(Jdomo,q-1) Jdomo = IBSET(Jdomo,q-1)
kstart = max(0,cfg_seniority_index(Nsomo_I-2))
kend = idxI-1
else else
print*,"Something went wrong in obtain_associated_alphaI" print*,"Something went wrong in obtain_associated_alphaI"
endif endif
! Again, we don't have to search from 1
! we just use seniorty to find the
! first index with NSOMO - 2 to NSOMO + 2
! this is what is done in kstart, kend
pqAlreadyGenQ = .FALSE. pqAlreadyGenQ = .FALSE.
! First check if it can be generated before ! First check if it can be generated before
do k = 1, idxI-1 do k = kstart, kend
diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k))) diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
ndiffSOMO = POPCNT(diffSOMO)
if((ndiffSOMO .NE. 0) .AND. (ndiffSOMO .NE. 2)) cycle
diffDOMO = IEOR(Jdomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k))) diffDOMO = IEOR(Jdomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO) xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO) ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO) nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
!if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then !if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
if((ndiffSOMO+ndiffDOMO) .EQ. 0) then if((ndiffSOMO+ndiffDOMO) .EQ. 0) then
pqAlreadyGenQ = .TRUE. pqAlreadyGenQ = .TRUE.
ppExistsQ = .TRUE. ppExistsQ = .TRUE.
EXIT EXIT
endif endif
if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
pqAlreadyGenQ = .TRUE. pqAlreadyGenQ = .TRUE.
!EXIT
!ppExistsQ = .TRUE. !ppExistsQ = .TRUE.
!print *,i,k,ndiffSOMO,ndiffDOMO !print *,i,k,ndiffSOMO,ndiffDOMO
!call debug_spindet(Jsomo,1) !call debug_spindet(Jsomo,1)