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Allocatable array instead of automatic array in Davidson

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This commit is contained in:
Anthony Scemama 2015-11-18 00:18:18 +01:00
parent 74bb562f40
commit 029547820a
1 changed files with 5 additions and 3 deletions
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8
src/Determinants/slater_rules.irp.f
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@ -1237,11 +1237,10 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
integer :: i,j,k,l, jj,ii
integer :: i0, j0
integer :: shortcut(0:n+1), sort_idx(n)
integer(bit_kind) :: sorted(Nint,n), version(Nint,n)
integer, allocatable :: shortcut(:), sort_idx(:)
integer(bit_kind), allocatable :: sorted(:,:), version(:,:)
integer(bit_kind) :: sorted_i(Nint)
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi
double precision :: local_threshold
@ -1250,6 +1249,8 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
ASSERT (Nint == N_int)
ASSERT (n>0)
PROVIDE ref_bitmask_energy davidson_criterion
allocate (shortcut(0:n+1), sort_idx(n), sorted(Nint,n), version(Nint,n))
v_0 = 0.d0
call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut, version, n, Nint)
@ -1353,5 +1354,6 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
do i=1,n
v_0(i) += H_jj(i) * u_0(i)
enddo
deallocate (shortcut, sort_idx, sorted, version)
end