Model_Interf_MNDO.h

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#ifndef MODEL_INTERF_MNDO_H
#define MODEL_INTERF_MNDO_H
 
 
#include <unistd.h>
 
#include <cmath>
 
#include "kids/Kernel.h"
 
namespace PROJECT_NS {
 
struct MNDOKW {
    std::string key;
    std::string val;
};
 
using MNDOKW_map = std::map<std::string, std::string>;
 
class Model_Interf_MNDO final : public Kernel {
   public:
    virtual const std::string getName();
 
    virtual int getType() const;
 
    Model_Interf_MNDO(){};
 
    virtual ~Model_Interf_MNDO(){};
 
   private:
    kids_real temp, beta;
    bool      diff_nac;
 
    std::string exec_file;
    std::string init_nuclinp;
    std::string savename;
 
    std::vector<std::string> mndo_data;
    std::string              mndo_keyword;
    std::string              mndo_comment;
    std::string              mndo_addition;
 
    std::vector<MNDOKW> keyword;  // keyword wrapper
 
    std::string task_control;
    std::string directory;
 
    bool classical_bath;
 
    // integrator
    kids_real *x, *p;
 
    // model
    int*       atoms;
    kids_real* x0;
    kids_real* p0;
    kids_real* x_sigma;
    kids_real* p_sigma;
    kids_real* w;
    kids_real* mass;
    kids_real *vpes, *grad, *hess, *Tmod;
    kids_real *V, *dV;
    kids_real *T, *E, *dE;
    kids_real *nac, *nac_prev;
 
    kids_real *f_r, *f_p, *f_rp;
 
    int  natom;
    int  read_flag;
    int  nciref;
    int  ncigrd;
    int  iroot;
    int  lroot;
    bool refer;
 
    kids_bint* succ_ptr;
    kids_bint* frez_ptr;
    kids_bint* last_attempt_ptr;
    int*       fail_type_ptr;
 
    void setInputParam_impl(std::shared_ptr<Param>& PM);
 
    void setInputDataSet_impl(std::shared_ptr<DataSet>& DS);
 
    Status& initializeKernel_impl(Status& stat);
 
    Status& executeKernel_impl(Status& stat);
 
    int         parse_mndo(const std::string& mndoinp);
    std::string new_keyword(const MNDOKW_map& newkeyword);
    int         new_task(const std::string& file, const std::string& task_flag);
    int         track_nac_sign();
    Status&     parse_standard(const std::string& log, Status& stat);
    int         parse_hessian(const std::string& log);
    int         parse_hessian2(const std::string& log);
    int         calc_normalmode();
    int         calc_samp();
    int         calc_scan();
};
};  // namespace PROJECT_NS
 
#endif  // MODEL_INTERF_MNDO_H