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Fixed bugs in obtain I.

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v1j4y 2022-12-19 13:54:34 +01:00
parent 6f86f05e7f
commit 0f600519cb
1 changed files with 19 additions and 27 deletions
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46
src/csf/obtain_I_foralpha.irp.f
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@ -264,15 +264,15 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
Icfg = Ialpha
Nsomo_alpha = 0
!print *," Ialpha="
do i=1,N_int
Isomo = Ialpha(i,1)
Idomo = Ialpha(i,2)
do ii=1,N_int
Isomo = Ialpha(ii,1)
Idomo = Ialpha(ii,2)
Nsomo_alpha += POPCNT(Isomo)
!print *,Isomo, Idomo, "Nsomo=",Nsomo_alpha
end do
end_index = min(N_configuration,cfg_seniority_index(min(Nsomo_alpha+4,elec_num))-1)
if(end_index .LT. 0) end_index= N_configuration
!end_index = N_configuration
if(end_index .LT. 0 .OR. end_index .lt. idxI) end_index= N_configuration
end_index = N_configuration
p = 0
@ -283,17 +283,6 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
if(Nsomo_alpha .lt. MS)then
cycle
endif
!Isomo = Ialpha(1,1)
!Idomo = Ialpha(1,2)
!Jsomo = psi_configuration(1,1,i)
!Jdomo = psi_configuration(1,2,i)
!diffSOMO = IEOR(Isomo,Jsomo)
!ndiffSOMO = POPCNT(diffSOMO)
!diffDOMO = IEOR(Idomo,Jdomo)
!xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
!ndiffDOMO = POPCNT(diffDOMO)
!nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
!nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
ndiffSOMO = 0
ndiffDOMO = 0
@ -315,6 +304,9 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
nxordiffSOMODOMO += POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += POPCNT(diffSOMO) + POPCNT(diffDOMO)
end do
!if(idxI.eq.218)then
! print *,"I=",idxI,"Nsomo_alpha=",Nsomo_alpha,"nxordiffSOMODOMO(4)=",nxordiffSOMODOMO, " ndiffSOMO(2)=",ndiffSOMO, " ndiffDOMO=",ndiffDOMO
!endif
!Jcfg = psi_configuration(:,:,i)
!print *,"nxordiffSOMODOMO(4)=",nxordiffSOMODOMO, " ndiffSOMO(2)=",ndiffSOMO
@ -391,14 +383,14 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
do ii=1,N_int
Isomo = Ialpha(ii,1)
Jsomo = psi_configuration(ii,1,i)
Isomo = IEOR(Isomo, Jsomo)
IJsomo = IEOR(Isomo, Jsomo)
iint = shiftr(p-1,bit_kind_shift) + 1
ipos = p-shiftl((iint-1),bit_kind_shift)
if(iint .eq. ii)then
Isomo = IBCLR(Isomo,ipos-1)
IJsomo = IBCLR(IJsomo,ipos-1)
endif
if(popcnt(Isomo) > 0)then
q = TRAILZ(Isomo) + 1 + (ii-1) * bit_kind_size
if(popcnt(IJsomo) > 0)then
q = TRAILZ(IJsomo) + 1 + (ii-1) * bit_kind_size
EXIT
endif
end do
@ -437,15 +429,15 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
do ii=1,N_int
Isomo = Ialpha(ii,1)
Jsomo = psi_configuration(ii,1,i)
Isomo = IEOR(Isomo, Jsomo)
IJsomo = IEOR(Isomo, Jsomo)
iint = shiftr(q-1,bit_kind_shift) + 1
ipos = q-shiftl((iint-1),bit_kind_shift)
if(iint .eq. ii)then
Isomo = IBCLR(Isomo,ipos-1)
IJsomo = IBCLR(IJsomo,ipos-1)
endif
!print *,"ii=",ii," Isomo=",Isomo
if(popcnt(Isomo) > 0)then
p = TRAILZ(Isomo) + 1 + (ii-1) * bit_kind_size
if(popcnt(IJsomo) > 0)then
p = TRAILZ(IJsomo) + 1 + (ii-1) * bit_kind_size
EXIT
endif
enddo
@ -502,9 +494,9 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
endi = psi_config_data(i,2)
nconnectedExtradiag+=1
nconnectedI += 1
do k=1,N_int
connectedI(k,1,nconnectedI) = psi_configuration(k,1,i)
connectedI(k,2,nconnectedI) = psi_configuration(k,2,i)
do ii=1,N_int
connectedI(ii,1,nconnectedI) = psi_configuration(ii,1,i)
connectedI(ii,2,nconnectedI) = psi_configuration(ii,2,i)
enddo
idxs_connectedI(nconnectedI)=starti
excitationIds(1,nconnectedI)=p