Psi4
ccdensity/Params.h
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28 
29 #ifndef CCDENSITY_PARAMS_H
30 #define CCDENSITY_PARAMS_H
31 
37 #include <string>
38 
39 namespace psi {
40 namespace ccdensity {
41 
42 /* Input parameters for cclambda */
43 struct Params {
44  double tolerance;
45  long int memory;
46  int cachelev;
47  int aobasis;
48  int ref;
49  int onepdm; /* produce ONLY the onepdm for properties */
50  int onepdm_grid_dump; // dump the onepdm on a grid to a dx file
52  int use_zeta;
53  int calc_xi;
55  int restart;
56  int ground;
58  int dertype;
59  std::string wfn;
60  int nstates;
61  int prop_sym;
62  int prop_root;
63  int prop_all;
64  std::string gauge;
65  bool write_nos;
66  int debug_;
67 
68  /* these are used by Xi and twopdm code */
69  int G_irr;
70  int R_irr;
71  int L_irr;
72  double R0;
73  double L0;
74  int ael;
75  double cceom_energy;
76  double overlap1; /* <L1|R1> */
77  double overlap2; /* <L2|R2> */
78  double RD_overlap; /* Rmnef <mn||ef> */
79  double RZ_overlap; /* <R|zeta> */
80 };
81 
82 struct RHO_Params {
83  int L_irr;
84  int R_irr;
85  int G_irr;
86  int L_root;
87  int R_root;
88  int L_ground;
89  int R_ground;
90  double R0;
91  double L0;
92  char L1A_lbl[32];
93  char L1B_lbl[32];
94  char L2AA_lbl[32];
95  char L2BB_lbl[32];
96  char L2AB_lbl[32];
97  char R1A_lbl[32];
98  char R1B_lbl[32];
99  char R2AA_lbl[32];
100  char R2BB_lbl[32];
101  char R2AB_lbl[32];
102  double cceom_energy;
103  double overlap1; /* <L1|R1> */
104  double overlap2; /* <L2|R2> */
105  double RD_overlap; /* Rmnef <mn||ef> */
106  char DIJ_lbl[10];
107  char Dij_lbl[10];
108  char DAB_lbl[10];
109  char Dab_lbl[10];
110  char DIA_lbl[10];
111  char Dia_lbl[10];
112  char DAI_lbl[10];
113  char Dai_lbl[10];
114  char opdm_lbl[32];
115  char opdm_a_lbl[32];
116  char opdm_b_lbl[32];
117 };
118 
119 struct TD_Params {
120  int irrep;
121  int root;
122  double R0;
123  double cceom_energy;
124  char L1A_lbl[32];
125  char L1B_lbl[32];
126  char L2AA_lbl[32];
127  char L2BB_lbl[32];
128  char L2AB_lbl[32];
129  char R1A_lbl[32];
130  char R1B_lbl[32];
131  char R2AA_lbl[32];
132  char R2BB_lbl[32];
133  char R2AB_lbl[32];
134  double OS;
135  double RS_length;
136  double RS_velocity;
137  double einstein_a;
138  double einstein_b;
139 };
140 
141 struct XTD_Params {
142  int irrep1;
143  int irrep2;
144  int root1;
145  int root2;
146  double cceom_energy;
147  double OS;
148  double RS_length;
149  double RS_velocity;
150  double einstein_a;
151  double einstein_b;
152 };
153 
154 } // namespace ccdensity
155 } // namespace psi
156 
157 #endif
double L0
Definition: ccdensity/Params.h:73
long int memory
Definition: ccdensity/Params.h:45
bool write_nos
Definition: ccdensity/Params.h:65
int irrep
Definition: ccdensity/Params.h:120
int prop_root
Definition: ccdensity/Params.h:62
char L1B_lbl[32]
Definition: ccdensity/Params.h:125
Definition: ccdensity/Params.h:82
double RD_overlap
Definition: ccdensity/Params.h:78
double R0
Definition: ccdensity/Params.h:72
double einstein_a
Definition: ccdensity/Params.h:137
double OS
Definition: ccdensity/Params.h:134
double R0
Definition: ccdensity/Params.h:90
char R2BB_lbl[32]
Definition: ccdensity/Params.h:132
char opdm_b_lbl[32]
Definition: ccdensity/Params.h:116
int G_irr
Definition: ccdensity/Params.h:85
double R0
Definition: ccdensity/Params.h:122
char R2AA_lbl[32]
Definition: ccdensity/Params.h:99
double cceom_energy
Definition: ccdensity/Params.h:146
int prop_all
Definition: ccdensity/Params.h:63
char DIJ_lbl[10]
Definition: ccdensity/Params.h:106
char Dai_lbl[10]
Definition: ccdensity/Params.h:113
double OS
Definition: ccdensity/Params.h:147
char R2AB_lbl[32]
Definition: ccdensity/Params.h:133
char DAI_lbl[10]
Definition: ccdensity/Params.h:112
double tolerance
Definition: ccdensity/Params.h:44
std::string gauge
Definition: ccdensity/Params.h:64
int connect_xi
Definition: ccdensity/Params.h:54
char L2AB_lbl[32]
Definition: ccdensity/Params.h:96
char L2AB_lbl[32]
Definition: ccdensity/Params.h:128
int aobasis
Definition: ccdensity/Params.h:47
double overlap2
Definition: ccdensity/Params.h:77
char opdm_lbl[32]
Definition: ccdensity/Params.h:114
int use_zeta
Definition: ccdensity/Params.h:52
char R1B_lbl[32]
Definition: ccdensity/Params.h:98
char L1A_lbl[32]
Definition: ccdensity/Params.h:124
int ael
Definition: ccdensity/Params.h:74
int relax_opdm
Definition: ccdensity/Params.h:51
char Dij_lbl[10]
Definition: ccdensity/Params.h:107
double cceom_energy
Definition: ccdensity/Params.h:123
char R1A_lbl[32]
Definition: ccdensity/Params.h:97
char Dia_lbl[10]
Definition: ccdensity/Params.h:111
char DAB_lbl[10]
Definition: ccdensity/Params.h:108
std::string wfn
Definition: ccdensity/Params.h:59
double RS_length
Definition: ccdensity/Params.h:135
char DIA_lbl[10]
Definition: ccdensity/Params.h:110
int nstates
Definition: ccdensity/Params.h:60
int R_irr
Definition: ccdensity/Params.h:70
int ref
Definition: ccdensity/Params.h:48
Definition: ccdensity/Params.h:119
char L1B_lbl[32]
Definition: ccdensity/Params.h:93
int L_irr
Definition: ccdensity/Params.h:83
int root1
Definition: ccdensity/Params.h:144
char L2AA_lbl[32]
Definition: ccdensity/Params.h:94
int R_ground
Definition: ccdensity/Params.h:89
double RD_overlap
Definition: ccdensity/Params.h:105
int transition
Definition: ccdensity/Params.h:57
double einstein_b
Definition: ccdensity/Params.h:151
double cceom_energy
Definition: ccdensity/Params.h:75
int G_irr
Definition: ccdensity/Params.h:69
char R1B_lbl[32]
Definition: ccdensity/Params.h:130
Definition: ccdensity/Params.h:43
int L_root
Definition: ccdensity/Params.h:86
char L2BB_lbl[32]
Definition: ccdensity/Params.h:127
double einstein_b
Definition: ccdensity/Params.h:138
Definition: ccdensity/Params.h:141
int L_ground
Definition: ccdensity/Params.h:88
char R2AB_lbl[32]
Definition: ccdensity/Params.h:101
double L0
Definition: ccdensity/Params.h:91
double RZ_overlap
Definition: ccdensity/Params.h:79
int dertype
Definition: ccdensity/Params.h:58
char Dab_lbl[10]
Definition: ccdensity/Params.h:109
char L2BB_lbl[32]
Definition: ccdensity/Params.h:95
int onepdm
Definition: ccdensity/Params.h:49
double overlap2
Definition: ccdensity/Params.h:104
double cceom_energy
Definition: ccdensity/Params.h:102
int irrep1
Definition: ccdensity/Params.h:142
int irrep2
Definition: ccdensity/Params.h:143
double overlap1
Definition: ccdensity/Params.h:103
char opdm_a_lbl[32]
Definition: ccdensity/Params.h:115
char R1A_lbl[32]
Definition: ccdensity/Params.h:129
char L2AA_lbl[32]
Definition: ccdensity/Params.h:126
int root2
Definition: ccdensity/Params.h:145
double RS_length
Definition: ccdensity/Params.h:148
int ground
Definition: ccdensity/Params.h:56
int R_root
Definition: ccdensity/Params.h:87
double einstein_a
Definition: ccdensity/Params.h:150
char R2AA_lbl[32]
Definition: ccdensity/Params.h:131
int onepdm_grid_dump
Definition: ccdensity/Params.h:50
char L1A_lbl[32]
Definition: ccdensity/Params.h:92
int root
Definition: ccdensity/Params.h:121
double RS_velocity
Definition: ccdensity/Params.h:149
PsiReturnType ccdensity(SharedWavefunction, Options &)
int restart
Definition: ccdensity/Params.h:55
int prop_sym
Definition: ccdensity/Params.h:61
int calc_xi
Definition: ccdensity/Params.h:53
double overlap1
Definition: ccdensity/Params.h:76
int R_irr
Definition: ccdensity/Params.h:84
int cachelev
Definition: ccdensity/Params.h:46
int debug_
Definition: ccdensity/Params.h:66
double RS_velocity
Definition: ccdensity/Params.h:136
char R2BB_lbl[32]
Definition: ccdensity/Params.h:100
int L_irr
Definition: ccdensity/Params.h:71