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nbo.h
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nbo.h
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#ifndef NBO_H
#define NBO_H
#include "stringtools.h"
class NBO {
private:
string label; // used for geninp and read output
int natoms;
// int* anumbers;
vector<int> anumbers;
// string* anames;
vector<string> anames;
// double* xyz;
vector<double> xyz;
int isQC; //QC or MOPAC
int mheadersize;
// string* mheader;
vector<string> mheader;
int nalpha;
int nbeta;
int nelec;
int nao; //# atomic orbitals
int nmo; //# molecular orbitals
int read_mo(string filename);
int read_mopac_mo(string filename);
void alloc_nbo();
public:
void alloc(int natoms);
// void init(int natoms0, int* anumbers0, string* anames0, double* xyz0);
void init(int natoms0, vector<string> & anames0, vector<double> & xyz0);
// void reset(int natoms0, int* anumbers0, string* anames0, double* xyz0);
void freemem();
int read_nbo_file(string filename);
void print_nbo();
// double* q;
vector<double> q;
// double* MO;
vector<double> MO;
// int* wAO;
vector<int> wAO;
// int* tAO;
vector<int> tAO;
int hasNBO;
int bmo; //occupied bonding orbitals
int vmo; //unoccupied bonding orbitals
// double* mo_occ;
vector<double> mo_occ;
// double* bmo_occ;
vector<double> bmo_occ;
// double* bmo_polar;
vector<double> bmo_polar;
// int* bmo_atoms;
vector<int> bmo_atoms;
// int* bmo_num;
vector<int> bmo_num;
// double* vmo_occ;
vector<double> vmo_occ;
// int* vmo_atoms;
vector<int> vmo_atoms;
// int* vmo_num;
vector<int> vmo_num;
//MOPAC's COSMO quantities
double volume;
double area;
//MOPAC's homo lumo
double homo;
double lumo;
void print_molden_orbs(int norbs, int* olist, string filename);
int compare_nbo(NBO nbo1, string filename);
double get_pol(int a1, int a2, double& ev1);
};
#endif