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main.cpp
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47 lines (38 loc) · 709 Bytes
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//#include "timer.h"
#include <cstdlib>
#include <ctime>
#include <string>
#include <fstream>
#include <iomanip>
#include <iostream>
#include "cell_unittest.h"
using namespace std;
void calculate();
int main(int argc, char **argv)
{
std::cout << "Hello, this is the cell module of ABACUS." << std::endl;
calculate();
return 0;
}
void calculate()
{
#ifdef __LCAO
test_cell_orb test;
#else
test_cell test;
#endif
test.count_ntype();
test.set_parameters();
test.setup_cell();
#ifdef __LCAO
test.setup_kpt();
test.set_ekcut();
test.set_orbs(test.ucell.lat0);
test.prep_neighbour();
test.alloc_ST();
test.build_ST_new('S');
test.build_ST_new('T');
test.print_ST();
#endif
return;
}