Psi4
cclambda/Params.h
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28 
34 #include <string>
35 
36 namespace psi { namespace cclambda {
37 
38 /* Input parameters for cclambda */
39 struct Params {
40  int maxiter;
41  double convergence;
42  int restart;
43  long int memory;
44  int cachelev;
45  int aobasis;
46  std::string wfn;
47  int ref;
48  int local; /* boolean for using simulated local-CC framework */
49  int nstates; /* total number of L vectors to compute */
50  int zeta; /* boolean for solving zeta equations - implies excited state*/
51  int print;
52  int dertype;
53  int diis;
54  std::string abcd;
55  int sekino; /* Sekino-Bartlett size-extensive models */
56  /* the following should be obseleted now or soon */
57  int all; /* find Ls for all excited states plus ground state */
58  int ground; /* find L for only ground state */
59  int num_amps;
60 };
61 
62 struct L_Params {
63  int irrep; /* same as corresponding R */
64  double R0; /* same as corresponding R */
65  double cceom_energy; /* same as corresponding R */
66  int root; /* index of root within irrep */
67  int ground; /* boolean, is this a ground state L ? */
68  char L1A_lbl[32];
69  char L1B_lbl[32];
70  char L2AA_lbl[32];
71  char L2BB_lbl[32];
72  char L2AB_lbl[32];
73  char L2RHF_lbl[32];
74 };
75 
76 
77 }} // namespace psi::cclambda
long int memory
Definition: cclambda/Params.h:43
int print
Definition: cclambda/Params.h:51
int dertype
Definition: cclambda/Params.h:52
char L2BB_lbl[32]
Definition: cclambda/Params.h:71
double convergence
Definition: cclambda/Params.h:41
char L2AB_lbl[32]
Definition: cclambda/Params.h:72
char L2AA_lbl[32]
Definition: cclambda/Params.h:70
int all
Definition: cclambda/Params.h:57
char L1A_lbl[32]
Definition: cclambda/Params.h:68
std::string abcd
Definition: cclambda/Params.h:54
int num_amps
Definition: cclambda/Params.h:59
double R0
Definition: cclambda/Params.h:64
char L2RHF_lbl[32]
Definition: cclambda/Params.h:73
int cachelev
Definition: cclambda/Params.h:44
int sekino
Definition: cclambda/Params.h:55
char L1B_lbl[32]
Definition: cclambda/Params.h:69
Definition: cclambda/Params.h:39
int irrep
Definition: cclambda/Params.h:63
int local
Definition: cclambda/Params.h:48
std::string wfn
Definition: cclambda/Params.h:46
int aobasis
Definition: cclambda/Params.h:45
int diis
Definition: cclambda/Params.h:53
double cceom_energy
Definition: cclambda/Params.h:65
int restart
Definition: cclambda/Params.h:42
int zeta
Definition: cclambda/Params.h:50
int root
Definition: cclambda/Params.h:66
int ref
Definition: cclambda/Params.h:47
Definition: cclambda/Params.h:62
int ground
Definition: cclambda/Params.h:67
int ground
Definition: cclambda/Params.h:58
PsiReturnType cclambda(SharedWavefunction, Options &)
int maxiter
Definition: cclambda/Params.h:40
int nstates
Definition: cclambda/Params.h:49