Psi4
ccenergy/Params.h
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27 
33 #ifndef _psi_src_bin_ccenergy_params_h
34 #define _psi_src_bin_ccenergy_params_h
35 
36 #include <string>
37 
38 namespace psi { namespace ccenergy {
39 
40 /* Input parameters */
41 struct Params {
42  int maxiter;
43  double convergence;
44  double e_convergence;
45  int restart;
46  long int memory;
47  std::string aobasis;
48  int cachelev;
49  int cachetype;
50  int ref;
51  int diis;
52  std::string wfn;
53  int print;
54  int local;
55  int num_amps;
57  int brueckner;
58  double bconv;
59  int analyze;
63  int dertype;
65  std::string prop; /* user-selected property */
66  int just_energy; /* just compute energy from T amplitudes on disk and quit */
67  int just_residuals; /* just compute residuals from T amplitudes on disk and quit */
68  std::string abcd;
70  int nthreads;
71  int scs;
72  int scsn;
73  int scscc;
78  int newtrips;
79  int df;
80 };
81 
82 }} // namespace psi::ccenergy
83 
84 #endif // _psi_src_bin_ccenergy_params_h
Definition: ccenergy/Params.h:41
double convergence
Definition: ccenergy/Params.h:43
int dertype
Definition: ccenergy/Params.h:63
int print_pair_energies
Definition: ccenergy/Params.h:60
double bconv
Definition: ccenergy/Params.h:58
int newtrips
Definition: ccenergy/Params.h:78
int scs
Definition: ccenergy/Params.h:71
int print_mp2_amps
Definition: ccenergy/Params.h:56
int semicanonical
Definition: ccenergy/Params.h:62
std::string prop
Definition: ccenergy/Params.h:65
int t3_Ws_incore
Definition: ccenergy/Params.h:69
double scsmp2_scale_os
Definition: ccenergy/Params.h:74
int ref
Definition: ccenergy/Params.h:50
std::string wfn
Definition: ccenergy/Params.h:52
int spinadapt_energies
Definition: ccenergy/Params.h:61
int scscc
Definition: ccenergy/Params.h:73
int restart
Definition: ccenergy/Params.h:45
int nthreads
Definition: ccenergy/Params.h:70
int cachelev
Definition: ccenergy/Params.h:48
int local
Definition: ccenergy/Params.h:54
int scsn
Definition: ccenergy/Params.h:72
int t2_coupled
Definition: ccenergy/Params.h:64
double e_convergence
Definition: ccenergy/Params.h:44
int num_amps
Definition: ccenergy/Params.h:55
int analyze
Definition: ccenergy/Params.h:59
int print
Definition: ccenergy/Params.h:53
std::string aobasis
Definition: ccenergy/Params.h:47
int brueckner
Definition: ccenergy/Params.h:57
double scscc_scale_ss
Definition: ccenergy/Params.h:77
double scsmp2_scale_ss
Definition: ccenergy/Params.h:75
int just_energy
Definition: ccenergy/Params.h:66
double scscc_scale_os
Definition: ccenergy/Params.h:76
int df
Definition: ccenergy/Params.h:79
long int memory
Definition: ccenergy/Params.h:46
int diis
Definition: ccenergy/Params.h:51
std::string abcd
Definition: ccenergy/Params.h:68
int maxiter
Definition: ccenergy/Params.h:42
int cachetype
Definition: ccenergy/Params.h:49
int just_residuals
Definition: ccenergy/Params.h:67