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Optimized obtain_I_foralpha, can do more.

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vijay gopal chilkuri 2021-03-06 21:05:18 +01:00
parent ac9a450d87
commit e9c83b0f00
1 changed files with 4 additions and 3 deletions
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src/csf/obtain_I_foralpha.irp.f
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@ -49,7 +49,8 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
Isomo = Ialpha(1,1) Isomo = Ialpha(1,1)
Idomo = Ialpha(1,2) Idomo = Ialpha(1,2)
Nsomo_alpha = POPCNT(Isomo) Nsomo_alpha = POPCNT(Isomo)
end_index = cfg_seniority_index(Nsomo_alpha+2)-1 end_index = min(N_configuration,cfg_seniority_index(min(elec_num,Nsomo_alpha+4))-1)
end_index = N_configuration
p = 0 p = 0
@ -65,10 +66,10 @@ 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 ndiffSOMO = POPCNT(diffSOMO)
if(ndiffSOMO .NE. 2 .AND. ndiffSOMO .NE. 0) cycle
diffDOMO = IEOR(Idomo,Jdomo) diffDOMO = IEOR(Idomo,Jdomo)
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 nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO