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abacus-develop/source/source_relax/relax_data.cpp at develop · deepmodeling/abacus-develop · GitHub
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relax_data.cpp
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#
include
"
relax_data.h
"
int
Relax_Data::dim =
0
;
int
Relax_Data::dim_lattice =
0
;
double
Relax_Data::largest_grad =
0.0
;
void
Relax_Data::allocate
(
const
int
dim_in) {
pos.
resize
(dim_in,
0.0
);
grad.
resize
(dim_in,
0.0
);
move.
resize
(dim_in,
0.0
);
pos_p.
resize
(dim_in,
0.0
);
grad_p.
resize
(dim_in,
0.0
);
move_p.
resize
(dim_in,
0.0
);
}
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