67 INTEGER,
INTENT(IN) :: natom
69 IF (atprop_env%energy)
THEN
71 CALL atprop_array_release(atprop_env%ateb)
72 CALL atprop_array_release(atprop_env%atevdw)
73 CALL atprop_array_release(atprop_env%ategcp)
74 CALL atprop_array_release(atprop_env%atecc)
75 CALL atprop_array_release(atprop_env%atecoul)
76 CALL atprop_array_release(atprop_env%ateself)
77 CALL atprop_array_release(atprop_env%atexc)
78 CALL atprop_array_release(atprop_env%ate1c)
81 IF (atprop_env%stress)
THEN
82 IF (
ASSOCIATED(atprop_env%atstress))
THEN
83 cpassert(
SIZE(atprop_env%atstress, 3) == natom)
85 ALLOCATE (atprop_env%atstress(3, 3, natom))
87 atprop_env%atstress = 0._dp
146 IF (
ASSOCIATED(atprop_env))
THEN
148 CALL atprop_array_release(atprop_env%atener)
149 CALL atprop_array_release(atprop_env%ateb)
150 CALL atprop_array_release(atprop_env%ateself)
151 CALL atprop_array_release(atprop_env%atexc)
152 CALL atprop_array_release(atprop_env%atevdw)
153 CALL atprop_array_release(atprop_env%ategcp)
154 CALL atprop_array_release(atprop_env%atecc)
155 CALL atprop_array_release(atprop_env%ate1c)
156 CALL atprop_array_release(atprop_env%atecoul)
158 IF (
ASSOCIATED(atprop_env%atstress))
THEN
159 DEALLOCATE (atprop_env%atstress)
162 DEALLOCATE (atprop_env)