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