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Initialize energy array (#3461)

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Juerg Hutter 2024-06-11 15:22:13 +02:00 • committed by GitHub
parent 4261cd5b25
commit 417e363ffe
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src/qs_energy_utils.F
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@ -258,6 +258,7 @@ CONTAINS
.NOT. dft_control%qs_control%dftb) THEN
CALL get_qs_env(qs_env=qs_env, natom=natom)
ALLOCATE (atcore(natom))
atcore = 0.0_dp
ALLOCATE (core_mat(1))
ALLOCATE (core_mat(1)%matrix)
CALL dbcsr_create(core_mat(1)%matrix, template=matrix_h(1)%matrix)