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convert defines and arrays on the stack with static constexpr local arrays

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Axel Kohlmeyer
2024-12-17 20:56:35 -05:00
parent 5e16a21d9e
commit 7921aeda9e
2 changed files with 33895 additions and 32489 deletions
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66375
src/EXTRA-PAIR/d3_parameters.h
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9
src/EXTRA-PAIR/pair_dispersion_d3.cpp
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@ -21,7 +21,6 @@
------------------------------------------------------------------------- */
#include "pair_dispersion_d3.h"
#include "d3_parameters.h"
#include "atom.h"
#include "comm.h"
@ -57,6 +56,7 @@ static constexpr int N_PARS_ROWS = 32385; // number of rows in C6 table
static constexpr double autoang = 0.52917725 ; // atomic units (Bohr) to Angstrom
static constexpr double autoev = 27.21140795 ; // atomic units (Hartree) to eV
#include "d3_parameters.h"
/* ----------------------------------------------------------------------
Constructor (Required)
------------------------------------------------------------------------- */
@ -196,10 +196,8 @@ std::vector<int> PairDispersionD3::is_int_in_array(int array[], int size, int va
Read r0ab values from r0ab.csv (used in PairDispersionD3::coeff)
------------------------------------------------------------------------- */
void PairDispersionD3::read_r0ab(int* atomic_numbers, int ntypes) {
const double r0ab_table[NUM_ELEMENTS][NUM_ELEMENTS] = R0AB_TABLE;
void PairDispersionD3::read_r0ab(int* atomic_numbers, int ntypes)
{
for (int i = 1; i <= ntypes; i++) {
for (int j = 1; j <= ntypes; j++) {
r0ab[i][j] = r0ab_table[atomic_numbers[i-1]-1][atomic_numbers[j-1]-1];
@ -239,7 +237,6 @@ void PairDispersionD3::read_c6ab(int* atomic_numbers, int ntypes) {
// fprintf(stderr, "> atomic numbers : %d, %d, %d", atomic_numbers[0], atomic_numbers[1], atomic_numbers[2]);
const double c6ab_table[N_PARS_ROWS][N_PARS_COLS] = C6AB_TABLE;
for (int i = 0; i < N_PARS_ROWS; i++) {