Psi4
scf_grad.h
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27 
28 #ifndef SCF_GRAD_H
29 #define SCF_GRAD_H
30 
32 #include "psi4/libmints/typedefs.h"
33 
34 namespace psi {
35 class SuperFunctional;
36 class VBase;
37 
38 namespace scfgrad {
39 
40 class SCFGrad : public Wavefunction {
41 
42 protected:
43 
45  void common_init();
46  std::shared_ptr<SuperFunctional> functional_;
47  std::shared_ptr<VBase> potential_;
48  std::map<std::string, SharedMatrix> gradients_;
49 
50 public:
52  virtual ~SCFGrad();
53 
54  double compute_energy() { throw PSIEXCEPTION("SCFGrad needs a rehash, call Rob."); }
55 
57 
59 
61 };
62 
63 }} // Namespaces
64 
65 #endif
Definition: scf_grad.h:40
Options & options() const
Definition: wavefunction.cc:400
std::map< std::string, SharedMatrix > gradients_
Definition: scf_grad.h:48
std::shared_ptr< SuperFunctional > functional_
Definition: scf_grad.h:46
virtual ~SCFGrad()
Definition: scf_grad.cc:73
SharedMatrix compute_hessian()
Compute Hessian. Subclasses override this function to compute the Hessian.
Definition: scf_grad.cc:757
SharedMatrix compute_gradient()
Compute gradient. Subclasses override this function to compute the gradient.
Definition: scf_grad.cc:91
SharedMatrix scfgrad(SharedWavefunction, Options &)
Definition: scfgrad/wrapper.cc:37
Definition: liboptions.h:359
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:50
Simple wavefunction base class.
Definition: wavefunction.h:85
void common_init()
Common initialization.
Definition: scf_grad.cc:76
SharedMatrix rhf_hessian_response()
Definition: response.cc:63
std::shared_ptr< Wavefunction > SharedWavefunction
Definition: typedefs.h:50
std::shared_ptr< VBase > potential_
Definition: scf_grad.h:47
SCFGrad(SharedWavefunction ref_wfn, Options &options)
Definition: scf_grad.cc:60
double compute_energy()
Compute energy. Subclasses override this function to compute its energy.
Definition: scf_grad.h:54
#define PSIEXCEPTION(message)
Definition: exception.h:47