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Merge pull request #295 from juerghutter/CURRENT

xTB: remove exessive memory allocation
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juerghutter committed Apr 10, 2019
1 parent b83bb4e commit fa9f1a6304e3efd9ed112c005a52a52a547339c9
Showing with 1 addition and 1 deletion.
  1. +1 −1 src/xtb_matrices.F
@@ -1015,7 +1015,7 @@ SUBROUTINE build_xtb_ks_matrix(qs_env, calculate_forces, just_energy)
ALLOCATE (mcharge(natom), charges(natom, 5))
charges = 0.0_dp
nkind = SIZE(atomic_kind_set)
CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
CALL get_qs_kind_set(qs_kind_set, maxsgf=nsgf)
ALLOCATE (aocg(nsgf, natom))
aocg = 0.0_dp
IF (nimg > 1) THEN

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