atom_pos.cc

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#include <stdlib.h>
#include <psifiles.h>
#include <libpsio/psio.hpp>
extern "C" {
        #include <libchkpt/chkpt.h>
}
#include <libchkpt/chkpt.hpp>

using namespace psi;

int *Chkpt::rd_atom_position(void)
{
        int *atom_position, natom;
        char *keyword;
        keyword = build_keyword("Atomic symm positions");

        natom = rd_natom();
        atom_position = array<int>(natom);

        psio->read_entry(PSIF_CHKPT, keyword, (char *) atom_position,
                natom*sizeof(int));

        free(keyword);
        return atom_position;
}

void Chkpt::wt_atom_position(int *atom_position)
{
        int natom;
        char *keyword;
        keyword = build_keyword("Atomic symm positions");

        natom = rd_natom();

        psio->write_entry(PSIF_CHKPT, keyword,
                (char *) atom_position, natom*sizeof(int));

        free(keyword);
}

extern "C" {
        int *chkpt_rd_atom_position(void)
        {
                return _default_chkpt_lib_->rd_atom_position();
        }


        void chkpt_wt_atom_position(int *atom_position)
        {
                _default_chkpt_lib_->wt_atom_position(atom_position);
        }
}

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