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Fixed bug in config CI.

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This commit is contained in:
v1j4y 2022-12-10 17:11:19 +01:00
parent 4b3b6300ef
commit f291078945
3 changed files with 13 additions and 4 deletions
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7
src/csf/configuration_CI_sigma_helpers.irp.f
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@ -763,7 +763,7 @@ use bitmasks
endif
end do
print *,tableUniqueAlphas(:,:)
!print *,tableUniqueAlphas(:,:)
! prune list of alphas
do i=1, N_int
@ -772,7 +772,7 @@ use bitmasks
Jsomo(i) = Isomo(i)
Jdomo(i) = Idomo(i)
enddo
print *, " Isomo=",Isomo(1), " Idomo=", Idomo(1)
!print *, " Isomo=",Isomo(1), " Idomo=", Idomo(1)
NalphaIcfg = 0
do i = 1, nholes
@ -816,7 +816,7 @@ use bitmasks
Nsomo_J = nelall
if(Nsomo_J .ge. NSOMOMin) then
print *," Idx = ",idxI, "p = ",pp, " q = ",qq," Jsomo=",Jsomo(1), " Jdomo=",IOR(Jdomo(1),ISHFT(1_8,n_core_orb)-1)
!print *," Idx = ",idxI, "p = ",pp, " q = ",qq," Jsomo=",Jsomo(1), " Jdomo=",IOR(Jdomo(1),ISHFT(1_8,n_core_orb)-1)
NalphaIcfg += 1
alphasIcfg_list(:,1,idxI,NalphaIcfg) = Jcfg(:,1)
if(n_core_orb .le. 63)then
@ -861,6 +861,7 @@ use bitmasks
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
ndiffDOMO = 0
do k = kstart, idxI-1
ndiffSOMO = 0
do ii=1,N_int
diffSOMO = IEOR(Icfg(ii,1),iand(act_bitmask(ii,1),psi_configuration(ii,1,k)))
ndiffSOMO += POPCNT(diffSOMO(ii))

4
src/csf/obtain_I_foralpha.irp.f
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@ -482,6 +482,9 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
diagfactors(nconnectedI) = 1.0d0
else if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
! find out all pq holes possible
!print *,"I = ",i
!print *,"I somo= ",psi_configuration(1,1,i), " domo=", psi_configuration(1,2,i)
!print *,"alp somo= ",Ialpha(1,1), " domo=", Ialpha(1,2)
nholes = 0
! holes in SOMO
!Isomo = psi_configuration(1,1,i)
@ -549,6 +552,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
excitationTypes(nconnectedI) = extyp
diagfactors(nconnectedI) = 2.0d0
endif
!print *,excitationIds(1,nconnectedI), excitationIds(2,nconnectedI)
enddo
endif
end do

6
src/csf/sigma_vector.irp.f
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@ -1654,7 +1654,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
call obtain_connected_J_givenI(i, Icfg, listconnectedJ, idslistconnectedJ, nconnectedJ, ntotJ)
! TODO : remove doubly excited for return
!print *,"I=",i," isomo=",psi_configuration(1,1,i)," idomo=",psi_configuration(1,2,i), " psiout=",psi_out(1,5)
!print *,"I=",i," isomo=",psi_configuration(1,1,i)," idomo=",psi_configuration(1,2,i), " psiout=",psi_out(1,5), "Nalphas_Icfg=",Nalphas_Icfg
do k = 1,Nalphas_Icfg
! Now generate all singly excited with respect to a given alpha CFG
@ -1807,6 +1807,10 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
!$OMP END DO
!$OMP END PARALLEL
!print *," ----- "
!do i=1,sze
! print *,"i=",i," psi_out(i)=",psi_out(1,i)
!end do
call omp_set_max_active_levels(4)
deallocate(diag_energies)