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Fixed bugs in model space id conversion. #143.
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@v1j4y
v1j4y committed Feb 5, 2021
1 parent d1dbe58 commit 1a17f44
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83 changes: 49 additions & 34 deletions src/determinants/configuration_CI_sigma_helpers.irp.f
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Original file line number Diff line number Diff line change
Expand Up @@ -247,6 +247,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
integer*8 :: Isomo
integer*8 :: Jdomo
integer*8 :: Jsomo
integer*8 :: IJsomo
integer*8 :: diffSOMO
integer*8 :: diffDOMO
integer :: ndiffSOMO
Expand Down Expand Up @@ -281,10 +282,10 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
! SOMO -> VMO
!print *,"obt SOMO -> VMO"
excitationTypes(nconnectedI) = 3
Jsomo = IEOR(Isomo, Jsomo)
p = TRAILZ(Jsomo) + 1
Jsomo = IBCLR(Jsomo,p-1)
q = TRAILZ(Jsomo) + 1
IJsomo = IEOR(Isomo, Jsomo)
p = TRAILZ(AND(Isomo,IJsomo)) + 1
IJsomo = IBCLR(IJsomo,p-1)
q = TRAILZ(IJsomo) + 1
case (1)
! DOMO -> VMO
! or
Expand All @@ -295,33 +296,33 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
! DOMO -> VMO
!print *,"obt DOMO -> VMO"
excitationTypes(nconnectedI) = 2
Isomo = IOR(IEOR(Isomo, Jsomo),IEOR(Idomo,Jdomo))
p = TRAILZ(Isomo) + 1
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"
excitationTypes(nconnectedI) = 1
Isomo = IOR(IEOR(Isomo, Jsomo),IEOR(Idomo,Jdomo))
q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
Isomo = IEOR(Isomo, Jsomo)
Isomo = IBCLR(Isomo,q-1)
p = TRAILZ(Isomo) + 1
Isomo = IBCLR(Isomo,p-1)
q = TRAILZ(Isomo) + 1
end if
case (2)
! DOMO -> SOMO
!print *,"obt DOMO -> SOMO"
excitationTypes(nconnectedI) = 4
Isomo = IEOR(Isomo, Jsomo)
p = TRAILZ(Isomo) + 1
Isomo = IBCLR(Isomo,p-1)
q = TRAILZ(Isomo) + 1
IJsomo = IEOR(Isomo, Jsomo)
p = TRAILZ(AND(Jsomo,IJsomo)) + 1
IJsomo = IBCLR(IJsomo,p-1)
q = TRAILZ(IJsomo) + 1
case default
print *,"something went wront in get connectedI"
end select
excitationIds(1,nconnectedI)=p
excitationIds(2,nconnectedI)=q
!print *,"------ > output p,q in obt=",p,q
print *,"------ > output p,q in obt=",p,q
endif
end do
Expand Down Expand Up @@ -363,6 +364,8 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
integer*8 :: Jsomo
integer*8 :: Jdomo
integer*8 :: mask
integer*8 :: Isomotmp
integer*8 :: Jsomotmp
integer :: pos0,pos0prev
! TODO Flag (print) when model space indices is > 64
Expand All @@ -373,43 +376,55 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
pos0prev = 0
pmodel = p
qmodel = q
!print *,"input pq=",p,q
print *,"input pq=",p,q,"extype=",extype
!call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1)
!call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1)
select case(extype)
case (1)
! SOMO -> SOMO
! remove all domos
!print *,"type -> SOMO -> SOMO"
mask = IBSET(0_8,p) - 1
pmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
mask = IBSET(0_8,q) - 1
qmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
mask = ISHFT(1_8,p) - 1
Isomotmp = AND(Isomo,mask)
pmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
mask = ISHFT(1_8,q) - 1
Isomotmp = AND(Isomo,mask)
qmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
case (2)
! DOMO -> VMO
! remove all domos except one at p
!print *,"type -> DOMO -> VMO"
mask = IBSET(0_8,p) - 1
pmodel = POPCNT(mask) - POPCNT(AND(Jsomo,mask)) - n_core_orb + 1
mask = IBSET(0_8,q) - 1
qmodel = POPCNT(mask) - POPCNT(AND(Jsomo,mask)) - n_core_orb + 1
mask = ISHFT(1_8,p) - 1
Jsomotmp = AND(Jsomo,mask)
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
mask = ISHFT(1_8,q) - 1
Jsomotmp = AND(Jsomo,mask)
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
case (3)
! SOMO -> VMO
!print *,"type -> SOMO -> VMO"
Isomo = IEOR(Isomo,Jsomo)
mask = IBSET(0_8,p) - 1
pmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
mask = IBSET(0_8,q) - 1
qmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
!Isomo = IEOR(Isomo,Jsomo)
mask = ISHFT(1_8,p) - 1
Isomo = AND(Isomo,mask)
pmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
mask = ISHFT(1_8,q) - 1
Jsomo = AND(Jsomo,mask)
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
case (4)
! DOMO -> SOMO
! remove all domos except one at p
!print *,"type -> DOMO -> SOMO"
Isomo = IEOR(Isomo,Jsomo)
mask = IBSET(0_8,p) - 1
pmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
mask = IBSET(0_8,q) - 1
qmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
!Isomo = IEOR(Isomo,Jsomo)
mask = ISHFT(1_8,p) - 1
Jsomo = AND(Jsomo,mask)
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
mask = ISHFT(1_8,q) - 1
Isomo = AND(Isomo,mask)
qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
case default
print *,"something is wrong in convertOrbIdsToModelSpaceIds"
end select
!print *,p,q,"model ids=",pmodel,qmodel
print *,p,q,"model ids=",pmodel,qmodel
end subroutine convertOrbIdsToModelSpaceIds
118 changes: 66 additions & 52 deletions src/determinants/configuration_CI_sigma_helpers.org
View file
Original file line number Diff line number Diff line change
Expand Up @@ -272,6 +272,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
integer*8 :: Isomo
integer*8 :: Jdomo
integer*8 :: Jsomo
integer*8 :: IJsomo
integer*8 :: diffSOMO
integer*8 :: diffDOMO
integer :: ndiffSOMO
Expand Down Expand Up @@ -306,10 +307,10 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
! SOMO -> VMO
!print *,"obt SOMO -> VMO"
excitationTypes(nconnectedI) = 3
Jsomo = IEOR(Isomo, Jsomo)
p = TRAILZ(Jsomo) + 1
Jsomo = IBCLR(Jsomo,p-1)
q = TRAILZ(Jsomo) + 1
IJsomo = IEOR(Isomo, Jsomo)
p = TRAILZ(AND(Isomo,IJsomo)) + 1
IJsomo = IBCLR(IJsomo,p-1)
q = TRAILZ(IJsomo) + 1
case (1)
! DOMO -> VMO
! or
Expand All @@ -320,33 +321,33 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
! DOMO -> VMO
!print *,"obt DOMO -> VMO"
excitationTypes(nconnectedI) = 2
Isomo = IOR(IEOR(Isomo, Jsomo),IEOR(Idomo,Jdomo))
p = TRAILZ(Isomo) + 1
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"
excitationTypes(nconnectedI) = 1
Isomo = IOR(IEOR(Isomo, Jsomo),IEOR(Idomo,Jdomo))
q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
Isomo = IEOR(Isomo, Jsomo)
Isomo = IBCLR(Isomo,q-1)
p = TRAILZ(Isomo) + 1
Isomo = IBCLR(Isomo,p-1)
q = TRAILZ(Isomo) + 1
end if
case (2)
! DOMO -> SOMO
!print *,"obt DOMO -> SOMO"
excitationTypes(nconnectedI) = 4
Isomo = IEOR(Isomo, Jsomo)
p = TRAILZ(Isomo) + 1
Isomo = IBCLR(Isomo,p-1)
q = TRAILZ(Isomo) + 1
IJsomo = IEOR(Isomo, Jsomo)
p = TRAILZ(AND(Jsomo,IJsomo)) + 1
IJsomo = IBCLR(IJsomo,p-1)
q = TRAILZ(IJsomo) + 1
case default
print *,"something went wront in get connectedI"
end select
excitationIds(1,nconnectedI)=p
excitationIds(2,nconnectedI)=q
!print *,"------ > output p,q in obt=",p,q
print *,"------ > output p,q in obt=",p,q
endif
end do

Expand All @@ -355,14 +356,14 @@ end subroutine obtain_connected_I_foralpha
#+end_src

#+begin_src fortran
print *,TRAILZ(9)
print *,TRAILZ(8)
print *,IBCLR(8,TRAILZ(9))
print *,TRAILZ(IBCLR(8,TRAILZ(9)))

#+end_src

#+RESULTS:
| 0 |
| 3 |
| 8 |
| 3 |

Expand Down Expand Up @@ -411,6 +412,8 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
integer*8 :: Jsomo
integer*8 :: Jdomo
integer*8 :: mask
integer*8 :: Isomotmp
integer*8 :: Jsomotmp
integer :: pos0,pos0prev

! TODO Flag (print) when model space indices is > 64
Expand All @@ -421,72 +424,83 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
pos0prev = 0
pmodel = p
qmodel = q
!print *,"input pq=",p,q
print *,"input pq=",p,q,"extype=",extype
!call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1)
!call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1)
select case(extype)
case (1)
! SOMO -> SOMO
! remove all domos
!print *,"type -> SOMO -> SOMO"
mask = IBSET(0_8,p) - 1
pmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
mask = IBSET(0_8,q) - 1
qmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
mask = ISHFT(1_8,p) - 1
Isomotmp = AND(Isomo,mask)
pmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
mask = ISHFT(1_8,q) - 1
Isomotmp = AND(Isomo,mask)
qmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
case (2)
! DOMO -> VMO
! remove all domos except one at p
!print *,"type -> DOMO -> VMO"
mask = IBSET(0_8,p) - 1
pmodel = POPCNT(mask) - POPCNT(AND(Jsomo,mask)) - n_core_orb + 1
mask = IBSET(0_8,q) - 1
qmodel = POPCNT(mask) - POPCNT(AND(Jsomo,mask)) - n_core_orb + 1
mask = ISHFT(1_8,p) - 1
Jsomotmp = AND(Jsomo,mask)
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
mask = ISHFT(1_8,q) - 1
Jsomotmp = AND(Jsomo,mask)
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
case (3)
! SOMO -> VMO
!print *,"type -> SOMO -> VMO"
Isomo = IEOR(Isomo,Jsomo)
mask = IBSET(0_8,p) - 1
pmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
mask = IBSET(0_8,q) - 1
qmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
!Isomo = IEOR(Isomo,Jsomo)
mask = ISHFT(1_8,p) - 1
Isomo = AND(Isomo,mask)
pmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
mask = ISHFT(1_8,q) - 1
Jsomo = AND(Jsomo,mask)
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
case (4)
! DOMO -> SOMO
! remove all domos except one at p
!print *,"type -> DOMO -> SOMO"
Isomo = IEOR(Isomo,Jsomo)
mask = IBSET(0_8,p) - 1
pmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
mask = IBSET(0_8,q) - 1
qmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
!Isomo = IEOR(Isomo,Jsomo)
mask = ISHFT(1_8,p) - 1
Jsomo = AND(Jsomo,mask)
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
mask = ISHFT(1_8,q) - 1
Isomo = AND(Isomo,mask)
qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
case default
print *,"something is wrong in convertOrbIdsToModelSpaceIds"
end select
!print *,p,q,"model ids=",pmodel,qmodel
print *,p,q,"model ids=",pmodel,qmodel
end subroutine convertOrbIdsToModelSpaceIds
#+end_src

#+begin_src fortran
integer :: i
integer :: count
integer :: mask
integer :: isomo
count = 0
i = 8-1
do while(i.GT.0 .AND. count .LT.10)
print *,i,TRAILZ(i),IBCLR(i,TRAILZ(i))
i = IBCLR(i,TRAILZ(i)-1)
count = count + 1
end do
mask = ISHFT(1_8,5)-1
print *,mask
print *,POPCNT(mask)
isomo = 144
isomo = AND(isomo,mask)
print *,isomo
print *,XOR(isomo,mask)
print *,POPCNT(mask) - POPCNT(XOR(isomo,mask))

#+end_src

#+RESULTS:
| 7 | 0 | 6 |
| 7 | 0 | 6 |
| 7 | 0 | 6 |
| 7 | 0 | 6 |
| 7 | 0 | 6 |
| 7 | 0 | 6 |
| 7 | 0 | 6 |
| 7 | 0 | 6 |
| 7 | 0 | 6 |
| 7 | 0 | 6 |
| 31 |
| 5 |
| 16 |
| 15 |
| 1 |

#+begin_src fortran
print *,IBSET(0_8,4)-1
Expand Down

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