Psi4
cart.h
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27 
33 #ifndef _opt_cart_h_
34 #define _opt_cart_h_
35 
36 #include "simple_base.h"
37 
38 namespace opt {
39 
40 class CART : public SIMPLE_COORDINATE {
41 
42  int xyz; // 0=x, 1=y, 2=z
43 
44  public:
45 
46  CART(int A_in, int xyz_in, bool freeze_in=false);
47 
48  ~CART() { } // also calls ~SIMPLE_COORDINATE()
49 
50  double value(GeomType geom) const;
51 
52  // compute and return array of first derivative (B matrix elements)
53  // returned matrix is [atom][x,y,z]
54  double **DqDx(GeomType geom) const;
55 
56  int g_xyz(void) const { return xyz; }
57 
58  // compute and return array of second derivative (B' matrix elements)
59  // returned matrix is order 3N cart by 3N cart
60  double **Dq2Dx2(GeomType geom) const;
61 
62  void print(std::string psi_fp, FILE *qc_fp, GeomType geom, int atom_offset=0) const;
63  void print_intco_dat(std::string psi_fp, FILE *qc_fp, int atom_offset=0) const;
64  void print_s(std::string psi_fp, FILE *qc_fp, GeomType geom) const;
65  void print_disp(std::string psi_fp, FILE *qc_fp, const double old_q, const double f_q,
66  const double dq, const double new_q, int atom_offset = 0) const;
67  bool operator==(const SIMPLE_COORDINATE & s2) const;
68  std::string get_definition_string(int atom_offset=0) const;
69 
70 };
71 
72 }
73 
74 #endif
const double *const *const GeomType
Definition: simple_base.h:44
simple internal coordinate base class
int xyz
Definition: cart.h:42
~CART()
Definition: cart.h:48
void print_disp(std::string psi_fp, FILE *qc_fp, const double old_q, const double f_q, const double dq, const double new_q, int atom_offset=0) const
Definition: cart.cc:120
double ** Dq2Dx2(GeomType geom) const
Definition: cart.cc:68
Definition: simple_base.h:46
Definition: cart.h:40
std::string get_definition_string(int atom_offset=0) const
Definition: cart.cc:87
void print_s(std::string psi_fp, FILE *qc_fp, GeomType geom) const
Definition: cart.cc:139
void print_intco_dat(std::string psi_fp, FILE *qc_fp, int atom_offset=0) const
Definition: cart.cc:99
CART(int A_in, int xyz_in, bool freeze_in=false)
Definition: cart.cc:47
void print(std::string psi_fp, FILE *qc_fp, GeomType geom, int atom_offset=0) const
Definition: cart.cc:74
double value(GeomType geom) const
Definition: cart.cc:52
bool operator==(const SIMPLE_COORDINATE &s2) const
Definition: cart.cc:147
int g_xyz(void) const
Definition: cart.h:56
double ** DqDx(GeomType geom) const
Definition: cart.cc:61