Psi4
cart.h
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28 
34 #ifndef _opt_cart_h_
35 #define _opt_cart_h_
36 
37 #include "simple_base.h"
38 
39 namespace opt {
40 
41 class CART : public SIMPLE_COORDINATE {
42 
43  int xyz; // 0=x, 1=y, 2=z
44 
45  public:
46 
47  CART(int A_in, int xyz_in, bool freeze_in=false);
48 
49  ~CART() { } // also calls ~SIMPLE_COORDINATE()
50 
51  double value(GeomType geom) const;
52 
53  // compute and return array of first derivative (B matrix elements)
54  // returned matrix is [atom][x,y,z]
55  double **DqDx(GeomType geom) const;
56 
57  int g_xyz(void) const { return xyz; }
58 
59  // compute and return array of second derivative (B' matrix elements)
60  // returned matrix is order 3N cart by 3N cart
61  double **Dq2Dx2(GeomType geom) const;
62 
63  void print(std::string psi_fp, FILE *qc_fp, GeomType geom, int atom_offset=0) const;
64  void print_intco_dat(std::string psi_fp, FILE *qc_fp, int atom_offset=0) const;
65  void print_s(std::string psi_fp, FILE *qc_fp, GeomType geom) const;
66  void print_disp(std::string psi_fp, FILE *qc_fp, const double old_q, const double f_q,
67  const double dq, const double new_q, int atom_offset = 0) const;
68  bool operator==(const SIMPLE_COORDINATE & s2) const;
69  std::string get_definition_string(int atom_offset=0) const;
70 
71 };
72 
73 }
74 
75 #endif
const double *const *const GeomType
Definition: simple_base.h:45
simple internal coordinate base class
int xyz
Definition: cart.h:43
~CART()
Definition: cart.h:49
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:121
double ** Dq2Dx2(GeomType geom) const
Definition: cart.cc:69
Definition: simple_base.h:47
Definition: cart.h:41
std::string get_definition_string(int atom_offset=0) const
Definition: cart.cc:88
void print_s(std::string psi_fp, FILE *qc_fp, GeomType geom) const
Definition: cart.cc:140
void print_intco_dat(std::string psi_fp, FILE *qc_fp, int atom_offset=0) const
Definition: cart.cc:100
CART(int A_in, int xyz_in, bool freeze_in=false)
Definition: cart.cc:48
void print(std::string psi_fp, FILE *qc_fp, GeomType geom, int atom_offset=0) const
Definition: cart.cc:75
double value(GeomType geom) const
Definition: cart.cc:53
bool operator==(const SIMPLE_COORDINATE &s2) const
Definition: cart.cc:148
int g_xyz(void) const
Definition: cart.h:57
double ** DqDx(GeomType geom) const
Definition: cart.cc:62