Psi4
ccresponse/Params.h
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27 
32 #include <string>
33 namespace psi { namespace ccresponse {
34 
35 struct Params {
36  int print; /* Output level control */
37  long int memory; /* Memory available (in bytes) */
38  int cachelev; /* cacheing level for libdpd */
39  int ref; /* reference determinant (0=RHF, 1=ROHF, 2=UHF) */
40  double *omega; /* energy of applied field (a.u) for dynamic polarizabilities */
41  int nomega; /* number of field energies desired */
42  int maxiter; /* maximum number of iterations allowed to converge perturbed amp eqns. */
43  double convergence; /* convergence criterion for perturbed wfns */
44  int restart; /* boolean for allowing a restart from on-disk amps */
45  int diis; /* boolean for using DIIS extrapolation */
46  std::string prop; /* user-selected property */
47  int local; /* boolean for simluation of local correlation */
48  int analyze;
49  int dertype;
50  std::string gauge; /* choice of gauge for optical rotation */
51  std::string wfn;
52  std::string abcd;
53  int num_amps;
54  int sekino; /* Sekino-Bartlett size-extensive model-III */
55  int linear; /* Bartlett size-extensive (?) linear model */
56 };
57 
58 }} // namespace psi::ccresponse
double convergence
Definition: ccresponse/Params.h:43
int linear
Definition: ccresponse/Params.h:55
int maxiter
Definition: ccresponse/Params.h:42
std::string abcd
Definition: ccresponse/Params.h:52
int print
Definition: ccresponse/Params.h:36
double * omega
Definition: ccresponse/Params.h:40
std::string gauge
Definition: ccresponse/Params.h:50
int diis
Definition: ccresponse/Params.h:45
Definition: ccresponse/Params.h:35
PsiReturnType ccresponse(SharedWavefunction, Options &)
int dertype
Definition: ccresponse/Params.h:49
int ref
Definition: ccresponse/Params.h:39
long int memory
Definition: ccresponse/Params.h:37
int nomega
Definition: ccresponse/Params.h:41
std::string wfn
Definition: ccresponse/Params.h:51
int cachelev
Definition: ccresponse/Params.h:38
int sekino
Definition: ccresponse/Params.h:54
int local
Definition: ccresponse/Params.h:47
int restart
Definition: ccresponse/Params.h:44
std::string prop
Definition: ccresponse/Params.h:46
int num_amps
Definition: ccresponse/Params.h:53
int analyze
Definition: ccresponse/Params.h:48