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Fixed bug in calculating indices for mono-CFGs. #143.

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v1j4y 2021-02-09 02:31:59 +01:00
parent 30f099b1d7
commit 93a4412f0c
2 changed files with 20 additions and 24 deletions
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22
src/determinants/configuration_CI_sigma_helpers.irp.f
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@ -274,9 +274,9 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
Jdomo = psi_configuration(1,2,i) Jdomo = psi_configuration(1,2,i)
!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
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)
diffDOMO = IEOR(Idomo,Jdomo) diffDOMO = IEOR(Idomo,Jdomo)
ndiffSOMO = POPCNT(diffSOMO) ndiffSOMO = POPCNT(diffSOMO)
@ -330,15 +330,13 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
end select end select
starti = psi_config_data(i,1) starti = psi_config_data(i,1)
endi = psi_config_data(i,2) endi = psi_config_data(i,2)
! do k=starti,endi nconnectedI += 1
nconnectedI += 1 connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i) idxs_connectedI(nconnectedI)=starti
idxs_connectedI(nconnectedI)=starti excitationIds(1,nconnectedI)=p
excitationIds(1,nconnectedI)=p excitationIds(2,nconnectedI)=q
excitationIds(2,nconnectedI)=q excitationTypes(nconnectedI) = extyp
excitationTypes(nconnectedI) = extyp !print *,"------ > output p,q in obt=",p,q
! enddo
print *,"------ > output p,q in obt=",p,q
endif endif
end do end do

22
src/determinants/configuration_CI_sigma_helpers.org
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@ -299,9 +299,9 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
Jdomo = psi_configuration(1,2,i) Jdomo = psi_configuration(1,2,i)
!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
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)
diffDOMO = IEOR(Idomo,Jdomo) diffDOMO = IEOR(Idomo,Jdomo)
ndiffSOMO = POPCNT(diffSOMO) ndiffSOMO = POPCNT(diffSOMO)
@ -355,15 +355,13 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
end select end select
starti = psi_config_data(i,1) starti = psi_config_data(i,1)
endi = psi_config_data(i,2) endi = psi_config_data(i,2)
! do k=starti,endi nconnectedI += 1
nconnectedI += 1 connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i) idxs_connectedI(nconnectedI)=starti
idxs_connectedI(nconnectedI)=starti excitationIds(1,nconnectedI)=p
excitationIds(1,nconnectedI)=p excitationIds(2,nconnectedI)=q
excitationIds(2,nconnectedI)=q excitationTypes(nconnectedI) = extyp
excitationTypes(nconnectedI) = extyp !print *,"------ > output p,q in obt=",p,q
! enddo
print *,"------ > output p,q in obt=",p,q
endif endif
end do end do