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seg fault fix

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This commit is contained in:
Pierre-Francois Loos 2020-03-25 22:11:00 +01:00
parent f700c431d6
commit fb012773cb
1 changed files with 21 additions and 12 deletions
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33
src/QuAcK/sort_ppRPA.f90
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@ -92,19 +92,28 @@ subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
if(minval(Omega1(:)) < 0d0 .or. ab /= nVV) call print_warning('You may have instabilities in pp-RPA!!')
if(maxval(Omega2(:)) > 0d0 .or. ij /= nOO) call print_warning('You may have instabilities in pp-RPA!!')
do ab=1,nVV
order1(ab) = ab
end do
do ij=1,nOO
order2(ij) = ij
end do
if(nVV > 0) then
call quick_sort(Omega1(:),order1(:),nVV)
call set_order(Z1(:,:),order1(:),nOO+nVV,nVV)
do ab=1,nVV
order1(ab) = ab
end do
call quick_sort(Omega2(:),order2(:),nOO)
call set_order(Z2(:,:),order2(:),nOO+nVV,nOO)
call quick_sort(Omega1(:),order1(:),nVV)
call set_order(Z1(:,:),order1(:),nOO+nVV,nVV)
end if
if(nOO > 0) then
do ij=1,nOO
order2(ij) = ij
end do
call quick_sort(Omega2(:),order2(:),nOO)
call set_order(Z2(:,:),order2(:),nOO+nVV,nOO)
end if
! write(*,*) 'pp-RPA positive excitation energies'
! call matout(nVV,1,Omega1(:))
@ -125,7 +134,7 @@ subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
do ab=1,nVV
if(ab < nVV .and. abs(Omega1(ab) - Omega1(ab+1)) < 1d-10) then
if(ab < nVV .and. abs(Omega1(ab) - Omega1(ab+1)) < 1d-6) then
if(deg1 == 1) ab_start = ab
deg1 = deg1 + 1
@ -154,7 +163,7 @@ subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
do ij=1,nOO
if(ij < nOO .and. abs(Omega2(ij) - Omega2(ij+1)) < 1d-10) then
if(ij < nOO .and. abs(Omega2(ij) - Omega2(ij+1)) < 1d-6) then
if(deg2 == 1) ij_start = ij
deg2 = deg2 + 1