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