source: ThirdParty/mpqc_open/src/bin/mpqc/mpqcin.h@ 12add2

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Last change on this file since 12add2 was 860145, checked in by Frederik Heber <heber@…>, 8 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 3.6 KB
RevLine 
[0b990d]1
2#ifndef _mpqcin_h
3#define _mpqcin_h
4
5#include <vector>
6#include <iostream>
7
8#include <util/keyval/keyval.h>
9#include <chemistry/molecule/molecule.h>
10
11class MPQCInFlexLexer;
12
13namespace sc {
14
15class IPV2;
16
17template <class T>
18class MPQCInDatum {
19 int set_;
20 T val_;
21 public:
22 MPQCInDatum(const T&v): val_(v), set_(0) {}
23 const T &operator =(const T&v) { set_ = 1; val_ = v; return val_; }
24 void reset(const T &val) { set_ = 0; val_ = val; }
25 int set() const { return set_; }
26 T val() const { return val_; }
27};
28
29class MPQCIn {
30 MPQCInFlexLexer *lexer_;
31 Ref<Molecule> mol_;
32 MPQCInDatum<int> gradient_;
33 MPQCInDatum<int> frequencies_;
34 MPQCInDatum<int> optimize_;
35 MPQCInDatum<int> mult_;
36 MPQCInDatum<int> redund_coor_;
37 MPQCInDatum<int> opt_type_;
38 MPQCInDatum<int> restart_;
39 MPQCInDatum<int> checkpoint_;
40 MPQCInDatum<int> charge_;
41 MPQCInDatum<int> atom_charge_;
42 MPQCInDatum<int> molecule_bohr_;
43 MPQCInDatum<char *> basis_;
44 MPQCInDatum<char *> auxbasis_;
45 MPQCInDatum<char *> method_;
46 MPQCInDatum<char *> method_xc_;
47 MPQCInDatum<char *> method_grid_;
48 MPQCInDatum<char *> symmetry_;
49 MPQCInDatum<char *> memory_;
50 MPQCInDatum<std::vector<int> *> alpha_;
51 MPQCInDatum<std::vector<int> *> beta_;
52 MPQCInDatum<std::vector<int> *> docc_;
53 MPQCInDatum<std::vector<int> *> socc_;
54 MPQCInDatum<std::vector<int> *> frozen_docc_;
55 MPQCInDatum<std::vector<int> *> frozen_uocc_;
56 MPQCInDatum<const char *> method_ebc_;
57 MPQCInDatum<const char *> method_gbc_;
58 MPQCInDatum<const char *> method_absmethod_;
59
60 int nirrep_;
61
62 void write_energy_object(std::ostream&, const char *keyword,
63 const char *method,
64 const char *basis, int coor,
65 bool &need_cints);
66 void write_basis_object(std::ostream&, const char *keyword,
67 const char *basis);
68 void write_vector(std::ostream &ostrs,
69 const char *keyvalname,
70 const char *name,
71 MPQCInDatum<std::vector<int> *>&vec,
72 int require_nirrep);
73
74 static int checking_;
75 public:
76 MPQCIn();
77 ~MPQCIn();
78
79 char *parse_string(const char *s);
80 int check_string(const char *s);
81
82 int ylex();
83 int yparse();
84 void error(const char* s);
85 void error2(const char* s, const char* s2);
86 void yerror(const char* s);
87 void yerror2(const char* s, const char *);
88
89 void begin_molecule();
90 void end_molecule();
91 void add_atom(char *, char *, char *, char *);
92 void set_charge(char *);
93 void set_method(char *);
94 void set_basis(char *);
95 void set_auxbasis(char *);
96 void set_multiplicity(char *);
97 void set_memory(char *);
98 void set_optimize(int);
99 void set_opt_type(int);
100 void set_atom_charge(char *);
101 void set_molecule_unit(char *);
102 void set_method_xc(char *);
103 void set_method_grid(char *);
104 void set_symmetry(char *);
105 void set_redund_coor(int);
106 void set_gradient(int);
107 void set_frequencies(int);
108 void set_restart(int);
109 void set_checkpoint(int);
110 void set_molecule_bohr(int);
111 void set_docc(std::vector<int> *);
112 void set_socc(std::vector<int> *);
113 void set_alpha(std::vector<int> *);
114 void set_beta(std::vector<int> *);
115 void set_frozen_docc(std::vector<int> *);
116 void set_frozen_uocc(std::vector<int> *);
117 std::vector<int> *make_nnivec(std::vector<int> *, char *);
118 void set_method_absmethod(const char *);
119 void set_method_ebc(const char *);
120 void set_method_gbc(const char *);
121
122 static int checking() { return checking_; }
123};
124
125}
126
127#endif
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