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