Psi4
cceom/Params.h
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28 
34 #ifndef _psi_src_bin_cceom_params_h
35 #define _psi_src_bin_cceom_params_h
36 
37 #include <string>
38 
39 namespace psi {
40 namespace cceom {
41 
42 /* Input parameters for ccenergy */
43 struct Params {
44  long int memory;
45  int cachelev;
46  int cachetype;
47  int ref;
48  int eom_ref;
49  int local;
50  std::string wfn;
52  int full_matrix; /* include reference rows/cols in diagonalization */
53  std::string abcd;
55  int nthreads;
56  int newtrips;
57  int overlap; // check for overlaps between current wfn set and older set stored on disk
58 };
59 
60 struct Eom_params {
61  int max_iter;
65  double *state_energies;
67  double eval_tol;
68  double eval_tol_SS;
69  double residual_tol;
70  int prop_root;
71  int prop_sym;
72  int save_all;
74  double complex_tol;
80  std::string guess;
82  int mult;
89 
90  /* compute overlap of normalized R with L (must run cclambda first) */
92  double L0;
93  int L_irr;
94 };
95 
96 } // namespace cceom
97 } // namespace psi
98 
99 #endif // _psi_src_bin_cceom_params_h
long int memory
Definition: cceom/Params.h:44
int eom_ref
Definition: cceom/Params.h:48
int amps_to_print
Definition: cceom/Params.h:88
double eval_tol_SS
Definition: cceom/Params.h:68
std::string guess
Definition: cceom/Params.h:80
int save_all
Definition: cceom/Params.h:72
int skip_diagSS
Definition: cceom/Params.h:85
int dot_with_L
Definition: cceom/Params.h:91
bool follow_root
Definition: cceom/Params.h:83
double complex_tol
Definition: cceom/Params.h:74
int max_iter
Definition: cceom/Params.h:61
int mult
Definition: cceom/Params.h:82
int excitation_range
Definition: cceom/Params.h:78
int prop_sym
Definition: cceom/Params.h:71
int local
Definition: cceom/Params.h:49
int newtrips
Definition: cceom/Params.h:56
double eval_tol
Definition: cceom/Params.h:67
int print_singles
Definition: cceom/Params.h:73
std::string wfn
Definition: cceom/Params.h:50
double residual_tol
Definition: cceom/Params.h:69
int rhf_triplets
Definition: cceom/Params.h:81
int vectors_per_root
Definition: cceom/Params.h:62
int cachetype
Definition: cceom/Params.h:46
int vectors_per_root_SS
Definition: cceom/Params.h:77
std::string abcd
Definition: cceom/Params.h:53
int t3_Ws_incore
Definition: cceom/Params.h:54
int overlap
Definition: cceom/Params.h:57
double L0
Definition: cceom/Params.h:92
int max_iter_SS
Definition: cceom/Params.h:76
int vectors_cc3
Definition: cceom/Params.h:86
double * state_energies
Definition: cceom/Params.h:65
int nthreads
Definition: cceom/Params.h:55
int collapse_with_last
Definition: cceom/Params.h:84
int prop_root
Definition: cceom/Params.h:70
Definition: cceom/Params.h:43
int semicanonical
Definition: cceom/Params.h:51
int * cs_per_irrep
Definition: cceom/Params.h:64
int * states_per_irrep
Definition: cceom/Params.h:63
double schmidt_add_residual_tol
Definition: cceom/Params.h:75
int L_irr
Definition: cceom/Params.h:93
int ref
Definition: cceom/Params.h:47
int number_of_states
Definition: cceom/Params.h:66
Definition: cceom/Params.h:60
int full_matrix
Definition: cceom/Params.h:52
double residual_tol_SS
Definition: cceom/Params.h:79
int cachelev
Definition: cceom/Params.h:45
int restart_eom_cc3
Definition: cceom/Params.h:87
PsiReturnType cceom(SharedWavefunction, Options &)