Psi4
ccdensity/Params.h
Go to the documentation of this file.
1 /*
2  * @BEGIN LICENSE
3  *
4  * Psi4: an open-source quantum chemistry software package
5  *
6  * Copyright (c) 2007-2018 The Psi4 Developers.
7  *
8  * The copyrights for code used from other parties are included in
9  * the corresponding files.
10  *
11  * This file is part of Psi4.
12  *
13  * Psi4 is free software; you can redistribute it and/or modify
14  * it under the terms of the GNU Lesser General Public License as published by
15  * the Free Software Foundation, version 3.
16  *
17  * Psi4 is distributed in the hope that it will be useful,
18  * but WITHOUT ANY WARRANTY; without even the implied warranty of
19  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
20  * GNU Lesser General Public License for more details.
21  *
22  * You should have received a copy of the GNU Lesser General Public License along
23  * with Psi4; if not, write to the Free Software Foundation, Inc.,
24  * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
25  *
26  * @END LICENSE
27  */
28 
34 #include <string>
35 
36 namespace psi {
37 namespace ccdensity {
38 
39 /* Input parameters for cclambda */
40 struct Params {
41  double tolerance;
42  long int memory;
43  int cachelev;
44  int aobasis;
45  int ref;
46  int onepdm; /* produce ONLY the onepdm for properties */
47  int onepdm_grid_dump; // dump the onepdm on a grid to a dx file
49  int use_zeta;
50  int calc_xi;
52  int restart;
53  int ground;
55  int dertype;
56  std::string wfn;
57  int nstates;
58  int prop_sym;
59  int prop_root;
60  int prop_all;
61  std::string gauge;
62  bool write_nos;
63  int debug_;
64 
65  /* these are used by Xi and twopdm code */
66  int G_irr;
67  int R_irr;
68  int L_irr;
69  double R0;
70  double L0;
71  int ael;
72  double cceom_energy;
73  double overlap1; /* <L1|R1> */
74  double overlap2; /* <L2|R2> */
75  double RD_overlap; /* Rmnef <mn||ef> */
76  double RZ_overlap; /* <R|zeta> */
77 };
78 
79 struct RHO_Params {
80  int L_irr;
81  int R_irr;
82  int G_irr;
83  int L_root;
84  int R_root;
85  int L_ground;
86  int R_ground;
87  double R0;
88  double L0;
89  char L1A_lbl[32];
90  char L1B_lbl[32];
91  char L2AA_lbl[32];
92  char L2BB_lbl[32];
93  char L2AB_lbl[32];
94  char R1A_lbl[32];
95  char R1B_lbl[32];
96  char R2AA_lbl[32];
97  char R2BB_lbl[32];
98  char R2AB_lbl[32];
99  double cceom_energy;
100  double overlap1; /* <L1|R1> */
101  double overlap2; /* <L2|R2> */
102  double RD_overlap; /* Rmnef <mn||ef> */
103  char DIJ_lbl[10];
104  char Dij_lbl[10];
105  char DAB_lbl[10];
106  char Dab_lbl[10];
107  char DIA_lbl[10];
108  char Dia_lbl[10];
109  char DAI_lbl[10];
110  char Dai_lbl[10];
111  char opdm_lbl[32];
112  char opdm_a_lbl[32];
113  char opdm_b_lbl[32];
114 };
115 
116 struct TD_Params {
117  int irrep;
118  int root;
119  double R0;
120  double cceom_energy;
121  char L1A_lbl[32];
122  char L1B_lbl[32];
123  char L2AA_lbl[32];
124  char L2BB_lbl[32];
125  char L2AB_lbl[32];
126  char R1A_lbl[32];
127  char R1B_lbl[32];
128  char R2AA_lbl[32];
129  char R2BB_lbl[32];
130  char R2AB_lbl[32];
131  double OS;
132  double RS_length;
133  double RS_velocity;
134  double einstein_a;
135  double einstein_b;
136 };
137 
138 struct XTD_Params {
139  int irrep1;
140  int irrep2;
141  int root1;
142  int root2;
143  double cceom_energy;
144  double OS;
145  double RS_length;
146  double RS_velocity;
147  double einstein_a;
148  double einstein_b;
149 };
150 
151 } // namespace ccdensity
152 } // namespace psi
double L0
Definition: ccdensity/Params.h:70
long int memory
Definition: ccdensity/Params.h:42
bool write_nos
Definition: ccdensity/Params.h:62
int irrep
Definition: ccdensity/Params.h:117
int prop_root
Definition: ccdensity/Params.h:59
char L1B_lbl[32]
Definition: ccdensity/Params.h:122
Definition: ccdensity/Params.h:79
double RD_overlap
Definition: ccdensity/Params.h:75
double R0
Definition: ccdensity/Params.h:69
double einstein_a
Definition: ccdensity/Params.h:134
double OS
Definition: ccdensity/Params.h:131
double R0
Definition: ccdensity/Params.h:87
char R2BB_lbl[32]
Definition: ccdensity/Params.h:129
char opdm_b_lbl[32]
Definition: ccdensity/Params.h:113
int G_irr
Definition: ccdensity/Params.h:82
double R0
Definition: ccdensity/Params.h:119
char R2AA_lbl[32]
Definition: ccdensity/Params.h:96
double cceom_energy
Definition: ccdensity/Params.h:143
int prop_all
Definition: ccdensity/Params.h:60
char DIJ_lbl[10]
Definition: ccdensity/Params.h:103
char Dai_lbl[10]
Definition: ccdensity/Params.h:110
double OS
Definition: ccdensity/Params.h:144
char R2AB_lbl[32]
Definition: ccdensity/Params.h:130
char DAI_lbl[10]
Definition: ccdensity/Params.h:109
double tolerance
Definition: ccdensity/Params.h:41
std::string gauge
Definition: ccdensity/Params.h:61
int connect_xi
Definition: ccdensity/Params.h:51
char L2AB_lbl[32]
Definition: ccdensity/Params.h:93
char L2AB_lbl[32]
Definition: ccdensity/Params.h:125
int aobasis
Definition: ccdensity/Params.h:44
double overlap2
Definition: ccdensity/Params.h:74
char opdm_lbl[32]
Definition: ccdensity/Params.h:111
int use_zeta
Definition: ccdensity/Params.h:49
char R1B_lbl[32]
Definition: ccdensity/Params.h:95
char L1A_lbl[32]
Definition: ccdensity/Params.h:121
int ael
Definition: ccdensity/Params.h:71
int relax_opdm
Definition: ccdensity/Params.h:48
char Dij_lbl[10]
Definition: ccdensity/Params.h:104
double cceom_energy
Definition: ccdensity/Params.h:120
char R1A_lbl[32]
Definition: ccdensity/Params.h:94
char Dia_lbl[10]
Definition: ccdensity/Params.h:108
char DAB_lbl[10]
Definition: ccdensity/Params.h:105
std::string wfn
Definition: ccdensity/Params.h:56
double RS_length
Definition: ccdensity/Params.h:132
char DIA_lbl[10]
Definition: ccdensity/Params.h:107
int nstates
Definition: ccdensity/Params.h:57
int R_irr
Definition: ccdensity/Params.h:67
int ref
Definition: ccdensity/Params.h:45
Definition: ccdensity/Params.h:116
char L1B_lbl[32]
Definition: ccdensity/Params.h:90
int L_irr
Definition: ccdensity/Params.h:80
int root1
Definition: ccdensity/Params.h:141
char L2AA_lbl[32]
Definition: ccdensity/Params.h:91
int R_ground
Definition: ccdensity/Params.h:86
double RD_overlap
Definition: ccdensity/Params.h:102
int transition
Definition: ccdensity/Params.h:54
double einstein_b
Definition: ccdensity/Params.h:148
double cceom_energy
Definition: ccdensity/Params.h:72
int G_irr
Definition: ccdensity/Params.h:66
char R1B_lbl[32]
Definition: ccdensity/Params.h:127
Definition: ccdensity/Params.h:40
int L_root
Definition: ccdensity/Params.h:83
char L2BB_lbl[32]
Definition: ccdensity/Params.h:124
double einstein_b
Definition: ccdensity/Params.h:135
Definition: ccdensity/Params.h:138
int L_ground
Definition: ccdensity/Params.h:85
char R2AB_lbl[32]
Definition: ccdensity/Params.h:98
double L0
Definition: ccdensity/Params.h:88
double RZ_overlap
Definition: ccdensity/Params.h:76
int dertype
Definition: ccdensity/Params.h:55
char Dab_lbl[10]
Definition: ccdensity/Params.h:106
char L2BB_lbl[32]
Definition: ccdensity/Params.h:92
int onepdm
Definition: ccdensity/Params.h:46
double overlap2
Definition: ccdensity/Params.h:101
double cceom_energy
Definition: ccdensity/Params.h:99
int irrep1
Definition: ccdensity/Params.h:139
int irrep2
Definition: ccdensity/Params.h:140
double overlap1
Definition: ccdensity/Params.h:100
char opdm_a_lbl[32]
Definition: ccdensity/Params.h:112
char R1A_lbl[32]
Definition: ccdensity/Params.h:126
char L2AA_lbl[32]
Definition: ccdensity/Params.h:123
int root2
Definition: ccdensity/Params.h:142
double RS_length
Definition: ccdensity/Params.h:145
int ground
Definition: ccdensity/Params.h:53
int R_root
Definition: ccdensity/Params.h:84
double einstein_a
Definition: ccdensity/Params.h:147
char R2AA_lbl[32]
Definition: ccdensity/Params.h:128
int onepdm_grid_dump
Definition: ccdensity/Params.h:47
char L1A_lbl[32]
Definition: ccdensity/Params.h:89
int root
Definition: ccdensity/Params.h:118
double RS_velocity
Definition: ccdensity/Params.h:146
PsiReturnType ccdensity(SharedWavefunction, Options &)
int restart
Definition: ccdensity/Params.h:52
int prop_sym
Definition: ccdensity/Params.h:58
int calc_xi
Definition: ccdensity/Params.h:50
double overlap1
Definition: ccdensity/Params.h:73
int R_irr
Definition: ccdensity/Params.h:81
int cachelev
Definition: ccdensity/Params.h:43
int debug_
Definition: ccdensity/Params.h:63
double RS_velocity
Definition: ccdensity/Params.h:133
char R2BB_lbl[32]
Definition: ccdensity/Params.h:97
int L_irr
Definition: ccdensity/Params.h:68