Psi4
ccresponse/Params.h
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28 
33 #include <string>
34 namespace psi { namespace ccresponse {
35 
36 struct Params {
37  int print; /* Output level control */
38  long int memory; /* Memory available (in bytes) */
39  int cachelev; /* cacheing level for libdpd */
40  int ref; /* reference determinant (0=RHF, 1=ROHF, 2=UHF) */
41  double *omega; /* energy of applied field (a.u) for dynamic polarizabilities */
42  int nomega; /* number of field energies desired */
43  int maxiter; /* maximum number of iterations allowed to converge perturbed amp eqns. */
44  double convergence; /* convergence criterion for perturbed wfns */
45  int restart; /* boolean for allowing a restart from on-disk amps */
46  int diis; /* boolean for using DIIS extrapolation */
47  std::string prop; /* user-selected property */
48  int local; /* boolean for simluation of local correlation */
49  int analyze;
50  int dertype;
51  std::string gauge; /* choice of gauge for optical rotation */
52  std::string wfn;
53  std::string abcd;
54  int num_amps;
55  int sekino; /* Sekino-Bartlett size-extensive model-III */
56  int linear; /* Bartlett size-extensive (?) linear model */
57 };
58 
59 }} // namespace psi::ccresponse
double convergence
Definition: ccresponse/Params.h:44
int linear
Definition: ccresponse/Params.h:56
int maxiter
Definition: ccresponse/Params.h:43
std::string abcd
Definition: ccresponse/Params.h:53
int print
Definition: ccresponse/Params.h:37
double * omega
Definition: ccresponse/Params.h:41
std::string gauge
Definition: ccresponse/Params.h:51
int diis
Definition: ccresponse/Params.h:46
Definition: ccresponse/Params.h:36
PsiReturnType ccresponse(SharedWavefunction, Options &)
int dertype
Definition: ccresponse/Params.h:50
int ref
Definition: ccresponse/Params.h:40
long int memory
Definition: ccresponse/Params.h:38
int nomega
Definition: ccresponse/Params.h:42
std::string wfn
Definition: ccresponse/Params.h:52
int cachelev
Definition: ccresponse/Params.h:39
int sekino
Definition: ccresponse/Params.h:55
int local
Definition: ccresponse/Params.h:48
int restart
Definition: ccresponse/Params.h:45
std::string prop
Definition: ccresponse/Params.h:47
int num_amps
Definition: ccresponse/Params.h:54
int analyze
Definition: ccresponse/Params.h:49