Psi4
ccenergy/Params.h
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28 
34 #ifndef _psi_src_bin_ccenergy_params_h
35 #define _psi_src_bin_ccenergy_params_h
36 
37 #include <string>
38 
39 namespace psi {
40 namespace ccenergy {
41 
42 /* Input parameters */
43 struct Params {
44  int maxiter;
45  double convergence;
46  double e_convergence;
47  int restart;
48  long int memory;
49  std::string aobasis;
50  int cachelev;
51  int cachetype;
52  int ref;
53  int diis;
54  std::string wfn;
55  int print;
56  int local;
57  int num_amps;
59  int brueckner;
60  double bconv;
61  int analyze;
65  int dertype;
67  std::string prop; /* user-selected property */
68  int just_energy; /* just compute energy from T amplitudes on disk and quit */
69  int just_residuals; /* just compute residuals from T amplitudes on disk and quit */
70  std::string abcd;
72  int nthreads;
73  int scs;
74  int scsn;
75  int scscc;
80  int newtrips;
81  int df;
82 };
83 
84 } // namespace ccenergy
85 } // namespace psi
86 
87 #endif // _psi_src_bin_ccenergy_params_h
Definition: ccenergy/Params.h:43
double convergence
Definition: ccenergy/Params.h:45
int dertype
Definition: ccenergy/Params.h:65
int print_pair_energies
Definition: ccenergy/Params.h:62
double bconv
Definition: ccenergy/Params.h:60
int newtrips
Definition: ccenergy/Params.h:80
int scs
Definition: ccenergy/Params.h:73
int print_mp2_amps
Definition: ccenergy/Params.h:58
int semicanonical
Definition: ccenergy/Params.h:64
std::string prop
Definition: ccenergy/Params.h:67
int t3_Ws_incore
Definition: ccenergy/Params.h:71
double scsmp2_scale_os
Definition: ccenergy/Params.h:76
int ref
Definition: ccenergy/Params.h:52
std::string wfn
Definition: ccenergy/Params.h:54
int spinadapt_energies
Definition: ccenergy/Params.h:63
int scscc
Definition: ccenergy/Params.h:75
int restart
Definition: ccenergy/Params.h:47
int nthreads
Definition: ccenergy/Params.h:72
int cachelev
Definition: ccenergy/Params.h:50
int local
Definition: ccenergy/Params.h:56
int scsn
Definition: ccenergy/Params.h:74
int t2_coupled
Definition: ccenergy/Params.h:66
double e_convergence
Definition: ccenergy/Params.h:46
int num_amps
Definition: ccenergy/Params.h:57
int analyze
Definition: ccenergy/Params.h:61
int print
Definition: ccenergy/Params.h:55
std::string aobasis
Definition: ccenergy/Params.h:49
int brueckner
Definition: ccenergy/Params.h:59
double scscc_scale_ss
Definition: ccenergy/Params.h:79
double scsmp2_scale_ss
Definition: ccenergy/Params.h:77
int just_energy
Definition: ccenergy/Params.h:68
double scscc_scale_os
Definition: ccenergy/Params.h:78
int df
Definition: ccenergy/Params.h:81
long int memory
Definition: ccenergy/Params.h:48
int diis
Definition: ccenergy/Params.h:53
std::string abcd
Definition: ccenergy/Params.h:70
int maxiter
Definition: ccenergy/Params.h:44
int cachetype
Definition: ccenergy/Params.h:51
int just_residuals
Definition: ccenergy/Params.h:69