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