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) 2007-2017 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 { namespace ccdensity {
37 
38 /* Input parameters for cclambda */
39 struct Params {
40  double tolerance;
41  long int memory;
42  int cachelev;
43  int aobasis;
44  int ref;
45  int onepdm; /* produce ONLY the onepdm for properties */
46  int onepdm_grid_dump; // dump the onepdm on a grid to a dx file
48  int use_zeta;
49  int calc_xi;
51  int restart;
52  int ground;
53  int transition;
54  int dertype;
55  std::string wfn;
56  int nstates;
57  int prop_sym;
58  int prop_root;
59  int prop_all;
60  std::string gauge;
61  bool write_nos;
62  int debug_;
63 
64  /* these are used by Xi and twopdm code */
65  int G_irr;
66  int R_irr;
67  int L_irr;
68  double R0;
69  double L0;
70  int ael;
71  double cceom_energy;
72  double overlap1; /* <L1|R1> */
73  double overlap2; /* <L2|R2> */
74  double RD_overlap; /* Rmnef <mn||ef> */
75  double RZ_overlap; /* <R|zeta> */
76 };
77 
78 struct RHO_Params {
79  int L_irr;
80  int R_irr;
81  int G_irr;
82  int L_root;
83  int R_root;
84  int L_ground;
85  int R_ground;
86  double R0;
87  double L0;
88  char L1A_lbl[32];
89  char L1B_lbl[32];
90  char L2AA_lbl[32];
91  char L2BB_lbl[32];
92  char L2AB_lbl[32];
93  char R1A_lbl[32];
94  char R1B_lbl[32];
95  char R2AA_lbl[32];
96  char R2BB_lbl[32];
97  char R2AB_lbl[32];
98  double cceom_energy;
99  double overlap1; /* <L1|R1> */
100  double overlap2; /* <L2|R2> */
101  double RD_overlap; /* Rmnef <mn||ef> */
102  char DIJ_lbl[10];
103  char Dij_lbl[10];
104  char DAB_lbl[10];
105  char Dab_lbl[10];
106  char DIA_lbl[10];
107  char Dia_lbl[10];
108  char DAI_lbl[10];
109  char Dai_lbl[10];
110  char opdm_lbl[32];
111  char opdm_a_lbl[32];
112  char opdm_b_lbl[32];
113 };
114 
115 struct TD_Params {
116  int irrep;
117  int root;
118  double R0;
119  double cceom_energy;
120  char L1A_lbl[32];
121  char L1B_lbl[32];
122  char L2AA_lbl[32];
123  char L2BB_lbl[32];
124  char L2AB_lbl[32];
125  char R1A_lbl[32];
126  char R1B_lbl[32];
127  char R2AA_lbl[32];
128  char R2BB_lbl[32];
129  char R2AB_lbl[32];
130  double OS;
131  double RS_length;
132  double RS_velocity;
133  double einstein_a;
134  double einstein_b;
135 };
136 
137 struct XTD_Params {
138  int irrep1;
139  int irrep2;
140  int root1;
141  int root2;
142  double cceom_energy;
143  double OS;
144  double RS_length;
145  double RS_velocity;
146  double einstein_a;
147  double einstein_b;
148 };
149 
150 
151 }} // namespace psi::ccdensity
double L0
Definition: ccdensity/Params.h:69
long int memory
Definition: ccdensity/Params.h:41
bool write_nos
Definition: ccdensity/Params.h:61
int irrep
Definition: ccdensity/Params.h:116
int prop_root
Definition: ccdensity/Params.h:58
char L1B_lbl[32]
Definition: ccdensity/Params.h:121
Definition: ccdensity/Params.h:78
double RD_overlap
Definition: ccdensity/Params.h:74
double R0
Definition: ccdensity/Params.h:68
double einstein_a
Definition: ccdensity/Params.h:133
double OS
Definition: ccdensity/Params.h:130
double R0
Definition: ccdensity/Params.h:86
char R2BB_lbl[32]
Definition: ccdensity/Params.h:128
char opdm_b_lbl[32]
Definition: ccdensity/Params.h:112
int G_irr
Definition: ccdensity/Params.h:81
double R0
Definition: ccdensity/Params.h:118
char R2AA_lbl[32]
Definition: ccdensity/Params.h:95
double cceom_energy
Definition: ccdensity/Params.h:142
int prop_all
Definition: ccdensity/Params.h:59
char DIJ_lbl[10]
Definition: ccdensity/Params.h:102
char Dai_lbl[10]
Definition: ccdensity/Params.h:109
double OS
Definition: ccdensity/Params.h:143
char R2AB_lbl[32]
Definition: ccdensity/Params.h:129
char DAI_lbl[10]
Definition: ccdensity/Params.h:108
double tolerance
Definition: ccdensity/Params.h:40
std::string gauge
Definition: ccdensity/Params.h:60
int connect_xi
Definition: ccdensity/Params.h:50
char L2AB_lbl[32]
Definition: ccdensity/Params.h:92
char L2AB_lbl[32]
Definition: ccdensity/Params.h:124
int aobasis
Definition: ccdensity/Params.h:43
double overlap2
Definition: ccdensity/Params.h:73
char opdm_lbl[32]
Definition: ccdensity/Params.h:110
int use_zeta
Definition: ccdensity/Params.h:48
char R1B_lbl[32]
Definition: ccdensity/Params.h:94
char L1A_lbl[32]
Definition: ccdensity/Params.h:120
int ael
Definition: ccdensity/Params.h:70
int relax_opdm
Definition: ccdensity/Params.h:47
char Dij_lbl[10]
Definition: ccdensity/Params.h:103
double cceom_energy
Definition: ccdensity/Params.h:119
char R1A_lbl[32]
Definition: ccdensity/Params.h:93
char Dia_lbl[10]
Definition: ccdensity/Params.h:107
char DAB_lbl[10]
Definition: ccdensity/Params.h:104
std::string wfn
Definition: ccdensity/Params.h:55
double RS_length
Definition: ccdensity/Params.h:131
char DIA_lbl[10]
Definition: ccdensity/Params.h:106
int nstates
Definition: ccdensity/Params.h:56
int R_irr
Definition: ccdensity/Params.h:66
int ref
Definition: ccdensity/Params.h:44
Definition: ccdensity/Params.h:115
char L1B_lbl[32]
Definition: ccdensity/Params.h:89
int L_irr
Definition: ccdensity/Params.h:79
int root1
Definition: ccdensity/Params.h:140
char L2AA_lbl[32]
Definition: ccdensity/Params.h:90
int R_ground
Definition: ccdensity/Params.h:85
double RD_overlap
Definition: ccdensity/Params.h:101
int transition
Definition: ccdensity/Params.h:53
double einstein_b
Definition: ccdensity/Params.h:147
double cceom_energy
Definition: ccdensity/Params.h:71
int G_irr
Definition: ccdensity/Params.h:65
char R1B_lbl[32]
Definition: ccdensity/Params.h:126
Definition: ccdensity/Params.h:39
int L_root
Definition: ccdensity/Params.h:82
char L2BB_lbl[32]
Definition: ccdensity/Params.h:123
double einstein_b
Definition: ccdensity/Params.h:134
Definition: ccdensity/Params.h:137
int L_ground
Definition: ccdensity/Params.h:84
char R2AB_lbl[32]
Definition: ccdensity/Params.h:97
double L0
Definition: ccdensity/Params.h:87
double RZ_overlap
Definition: ccdensity/Params.h:75
int dertype
Definition: ccdensity/Params.h:54
char Dab_lbl[10]
Definition: ccdensity/Params.h:105
char L2BB_lbl[32]
Definition: ccdensity/Params.h:91
int onepdm
Definition: ccdensity/Params.h:45
double overlap2
Definition: ccdensity/Params.h:100
double cceom_energy
Definition: ccdensity/Params.h:98
int irrep1
Definition: ccdensity/Params.h:138
int irrep2
Definition: ccdensity/Params.h:139
double overlap1
Definition: ccdensity/Params.h:99
char opdm_a_lbl[32]
Definition: ccdensity/Params.h:111
char R1A_lbl[32]
Definition: ccdensity/Params.h:125
char L2AA_lbl[32]
Definition: ccdensity/Params.h:122
int root2
Definition: ccdensity/Params.h:141
double RS_length
Definition: ccdensity/Params.h:144
int ground
Definition: ccdensity/Params.h:52
int R_root
Definition: ccdensity/Params.h:83
double einstein_a
Definition: ccdensity/Params.h:146
char R2AA_lbl[32]
Definition: ccdensity/Params.h:127
int onepdm_grid_dump
Definition: ccdensity/Params.h:46
char L1A_lbl[32]
Definition: ccdensity/Params.h:88
int root
Definition: ccdensity/Params.h:117
double RS_velocity
Definition: ccdensity/Params.h:145
PsiReturnType ccdensity(SharedWavefunction, Options &)
int restart
Definition: ccdensity/Params.h:51
int prop_sym
Definition: ccdensity/Params.h:57
int calc_xi
Definition: ccdensity/Params.h:49
double overlap1
Definition: ccdensity/Params.h:72
int R_irr
Definition: ccdensity/Params.h:80
int cachelev
Definition: ccdensity/Params.h:42
int debug_
Definition: ccdensity/Params.h:62
double RS_velocity
Definition: ccdensity/Params.h:132
char R2BB_lbl[32]
Definition: ccdensity/Params.h:96
int L_irr
Definition: ccdensity/Params.h:67