Psi4
cceom/Params.h
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27 
33 #ifndef _psi_src_bin_cceom_params_h
34 #define _psi_src_bin_cceom_params_h
35 
36 #include <string>
37 
38 namespace psi { namespace cceom {
39 
40 /* Input parameters for ccenergy */
41 struct Params {
42  long int memory;
43  int cachelev;
44  int cachetype;
45  int ref;
46  int eom_ref;
47  int local;
48  std::string wfn;
50  int full_matrix; /* include reference rows/cols in diagonalization */
51  std::string abcd;
53  int nthreads;
54  int newtrips;
55  int overlap; // check for overlaps between current wfn set and older set stored on disk
56 };
57 
58 struct Eom_params {
59  int max_iter;
63  double *state_energies;
65  double eval_tol;
66  double eval_tol_SS;
67  double residual_tol;
68  int prop_root;
69  int prop_sym;
70  int save_all;
72  double complex_tol;
78  std::string guess;
80  int mult;
87 
88  /* compute overlap of normalized R with L (must run cclambda first) */
90  double L0;
91  int L_irr;
92 };
93 
94 
95 }} // namespace psi::cceom
96 
97 #endif // _psi_src_bin_cceom_params_h
long int memory
Definition: cceom/Params.h:42
int eom_ref
Definition: cceom/Params.h:46
int amps_to_print
Definition: cceom/Params.h:86
double eval_tol_SS
Definition: cceom/Params.h:66
std::string guess
Definition: cceom/Params.h:78
int save_all
Definition: cceom/Params.h:70
int skip_diagSS
Definition: cceom/Params.h:83
int dot_with_L
Definition: cceom/Params.h:89
bool follow_root
Definition: cceom/Params.h:81
double complex_tol
Definition: cceom/Params.h:72
int max_iter
Definition: cceom/Params.h:59
int mult
Definition: cceom/Params.h:80
int excitation_range
Definition: cceom/Params.h:76
int prop_sym
Definition: cceom/Params.h:69
int local
Definition: cceom/Params.h:47
int newtrips
Definition: cceom/Params.h:54
double eval_tol
Definition: cceom/Params.h:65
int print_singles
Definition: cceom/Params.h:71
std::string wfn
Definition: cceom/Params.h:48
double residual_tol
Definition: cceom/Params.h:67
int rhf_triplets
Definition: cceom/Params.h:79
int vectors_per_root
Definition: cceom/Params.h:60
int cachetype
Definition: cceom/Params.h:44
int vectors_per_root_SS
Definition: cceom/Params.h:75
std::string abcd
Definition: cceom/Params.h:51
int t3_Ws_incore
Definition: cceom/Params.h:52
int overlap
Definition: cceom/Params.h:55
double L0
Definition: cceom/Params.h:90
int max_iter_SS
Definition: cceom/Params.h:74
int vectors_cc3
Definition: cceom/Params.h:84
double * state_energies
Definition: cceom/Params.h:63
int nthreads
Definition: cceom/Params.h:53
int collapse_with_last
Definition: cceom/Params.h:82
int prop_root
Definition: cceom/Params.h:68
Definition: cceom/Params.h:41
int semicanonical
Definition: cceom/Params.h:49
int * cs_per_irrep
Definition: cceom/Params.h:62
int * states_per_irrep
Definition: cceom/Params.h:61
double schmidt_add_residual_tol
Definition: cceom/Params.h:73
int L_irr
Definition: cceom/Params.h:91
int ref
Definition: cceom/Params.h:45
int number_of_states
Definition: cceom/Params.h:64
Definition: cceom/Params.h:58
int full_matrix
Definition: cceom/Params.h:50
double residual_tol_SS
Definition: cceom/Params.h:77
int cachelev
Definition: cceom/Params.h:43
int restart_eom_cc3
Definition: cceom/Params.h:85
PsiReturnType cceom(SharedWavefunction, Options &)