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Memory bug also in S2

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This commit is contained in:
Anthony Scemama 2015-11-18 00:28:58 +01:00
parent 029547820a
commit 90c24d9dac
1 changed files with 4 additions and 2 deletions
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6
src/Determinants/s2.irp.f
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@ -117,11 +117,12 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
integer :: i,j,l,jj,ii integer :: i,j,l,jj,ii
integer, allocatable :: idx(:) integer, allocatable :: idx(:)
integer :: shortcut(0:n+1), sort_idx(n) integer, allocatable :: shortcut(:), sort_idx(:)
integer(bit_kind) :: sorted(N_int,n), version(N_int,n) integer(bit_kind), allocatable :: sorted(:,:), version(:,:)
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, pass integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, pass
double precision :: davidson_threshold_bis double precision :: davidson_threshold_bis
allocate (shortcut(0:n+1), sort_idx(n), sorted(Nint,n), version(Nint,n))
s2 = 0.d0 s2 = 0.d0
davidson_threshold_bis = threshold_davidson davidson_threshold_bis = threshold_davidson
call sort_dets_ab_v(psi_keys_tmp, sorted, sort_idx, shortcut, version, n, N_int) call sort_dets_ab_v(psi_keys_tmp, sorted, sort_idx, shortcut, version, n, N_int)
@ -210,6 +211,7 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
s2 = s2 + psi_coefs_tmp(i)*psi_coefs_tmp(i)*s2_tmp s2 = s2 + psi_coefs_tmp(i)*psi_coefs_tmp(i)*s2_tmp
enddo enddo
s2 = s2 + S_z2_Sz s2 = s2 + S_z2_Sz
deallocate (shortcut, sort_idx, sorted, version)
end end