Psi4
cclambda/Params.h
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27 
33 #include <string>
34 
35 namespace psi { namespace cclambda {
36 
37 /* Input parameters for cclambda */
38 struct Params {
39  int maxiter;
40  double convergence;
41  int restart;
42  long int memory;
43  int cachelev;
44  int aobasis;
45  std::string wfn;
46  int ref;
47  int local; /* boolean for using simulated local-CC framework */
48  int nstates; /* total number of L vectors to compute */
49  int zeta; /* boolean for solving zeta equations - implies excited state*/
50  int print;
51  int dertype;
52  int diis;
53  std::string abcd;
54  int sekino; /* Sekino-Bartlett size-extensive models */
55  /* the following should be obseleted now or soon */
56  int all; /* find Ls for all excited states plus ground state */
57  int ground; /* find L for only ground state */
58  int num_amps;
59 };
60 
61 struct L_Params {
62  int irrep; /* same as corresponding R */
63  double R0; /* same as corresponding R */
64  double cceom_energy; /* same as corresponding R */
65  int root; /* index of root within irrep */
66  int ground; /* boolean, is this a ground state L ? */
67  char L1A_lbl[32];
68  char L1B_lbl[32];
69  char L2AA_lbl[32];
70  char L2BB_lbl[32];
71  char L2AB_lbl[32];
72  char L2RHF_lbl[32];
73 };
74 
75 
76 }} // namespace psi::cclambda
long int memory
Definition: cclambda/Params.h:42
int print
Definition: cclambda/Params.h:50
int dertype
Definition: cclambda/Params.h:51
char L2BB_lbl[32]
Definition: cclambda/Params.h:70
double convergence
Definition: cclambda/Params.h:40
char L2AB_lbl[32]
Definition: cclambda/Params.h:71
char L2AA_lbl[32]
Definition: cclambda/Params.h:69
int all
Definition: cclambda/Params.h:56
char L1A_lbl[32]
Definition: cclambda/Params.h:67
std::string abcd
Definition: cclambda/Params.h:53
int num_amps
Definition: cclambda/Params.h:58
double R0
Definition: cclambda/Params.h:63
char L2RHF_lbl[32]
Definition: cclambda/Params.h:72
int cachelev
Definition: cclambda/Params.h:43
int sekino
Definition: cclambda/Params.h:54
char L1B_lbl[32]
Definition: cclambda/Params.h:68
Definition: cclambda/Params.h:38
int irrep
Definition: cclambda/Params.h:62
int local
Definition: cclambda/Params.h:47
std::string wfn
Definition: cclambda/Params.h:45
int aobasis
Definition: cclambda/Params.h:44
int diis
Definition: cclambda/Params.h:52
double cceom_energy
Definition: cclambda/Params.h:64
int restart
Definition: cclambda/Params.h:41
int zeta
Definition: cclambda/Params.h:49
int root
Definition: cclambda/Params.h:65
int ref
Definition: cclambda/Params.h:46
Definition: cclambda/Params.h:61
int ground
Definition: cclambda/Params.h:66
int ground
Definition: cclambda/Params.h:57
PsiReturnType cclambda(SharedWavefunction, Options &)
int maxiter
Definition: cclambda/Params.h:39
int nstates
Definition: cclambda/Params.h:48