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Optimized obtain_I_foralpha, can do more.

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vijay gopal chilkuri 2021-03-06 21:01:39 +01:00
parent 52c4fc1ce4
commit ac9a450d87
1 changed files with 15 additions and 2 deletions
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17
src/csf/obtain_I_foralpha.irp.f
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@ -38,12 +38,23 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
integer :: ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes integer :: ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
integer :: listholes(mo_num) integer :: listholes(mo_num)
integer :: holetype(mo_num) integer :: holetype(mo_num)
integer :: end_index
integer :: Nsomo_alpha
nconnectedI = 0 nconnectedI = 0
end_index = N_configuration
! Since CFGs are sorted wrt to seniority
! we don't have to search the full CFG list
Isomo = Ialpha(1,1)
Idomo = Ialpha(1,2)
Nsomo_alpha = POPCNT(Isomo)
end_index = cfg_seniority_index(Nsomo_alpha+2)-1
p = 0 p = 0
q = 0 q = 0
do i=idxI,N_configuration do i=idxI,end_index
Isomo = Ialpha(1,1) Isomo = Ialpha(1,1)
Idomo = Ialpha(1,2) Idomo = Ialpha(1,2)
Jsomo = psi_configuration(1,1,i) Jsomo = psi_configuration(1,1,i)
@ -54,16 +65,18 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
!call debug_spindet(Jsomo,1) !call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1) !call debug_spindet(Jdomo,1)
diffSOMO = IEOR(Isomo,Jsomo) diffSOMO = IEOR(Isomo,Jsomo)
if(ndiffSOMO .NE. 2 .OR. ndiffSOMO .NE. 0) cycle
diffDOMO = IEOR(Idomo,Jdomo) diffDOMO = IEOR(Idomo,Jdomo)
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO) xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffSOMO = POPCNT(diffSOMO) ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO) ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO) nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
!print *,"-I--i=",i,ndiffSOMO,ndiffDOMO,nxordiffSOMODOMO!Isomo,Jsomo,ndiffSOMO,ndiffDOMO !print *,"-I--i=",i,ndiffSOMO,ndiffDOMO,nxordiffSOMODOMO!Isomo,Jsomo,ndiffSOMO,ndiffDOMO
!if((ndiffSOMO + ndiffDOMO) .EQ. 0) cycle !if((ndiffSOMO + ndiffDOMO) .EQ. 0) cycle
!print *,POPCNT(IEOR(diffSOMO,diffDOMO)), ndiffDOMO !print *,POPCNT(IEOR(diffSOMO,diffDOMO)), 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+nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
!call debug_spindet(Isomo,1) !call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1) !call debug_spindet(Idomo,1)
!print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration !print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration