MPQC  3.0.0-alpha
ci.h
1 #ifndef _chemistry_qc_ci_ci_h
2 #define _chemistry_qc_ci_ci_h
3 
4 #include <chemistry/qc/nbody/nbwfn.h>
5 #include "mpqc/ci/ci.hpp"
6 
7 namespace sc {
8 
11 
15  class CI: public ManyBodyWavefunction {
16  public:
17 
44  CI(const Ref<KeyVal> &kv);
45  CI(StateIn&);
46  void save_data_state(StateOut &so);
47  virtual ~CI();
48 
49  void print(std::ostream& os=ExEnv::out0()) const;
50 
51  int value_implemented() const;
52 
53  void compute();
54 
55  int nelectron();
56  double magnetic_moment() const;
57  RefSymmSCMatrix density();
58 
59  private:
60  mpqc::ci::Config config_;
61  std::vector<double> E_;
62  static std::vector<double> compute(const Ref<RefWavefunction> &ref,
63  const mpqc::ci::Config& config);
64  };
65 
67  // end of addtogroup ChemistryElectronicStructureNBody
68 
69 }
70 
71 #endif
72 
73 // Local Variables:
74 // mode: c++
75 // c-file-style: "CLJ"
76 // End:
sc::ManyBodyWavefunction
ManyBodyWavefunction is a Wavefunction obtained from a reference OneBodyWavefunction (its orbitals or...
Definition: nbwfn.h:46
sc::CI::save_data_state
void save_data_state(StateOut &so)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
sc::RefSymmSCMatrix
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition: matrix.h:265
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::CI::nelectron
int nelectron()
Returns the number of electrons.
sc::CI::magnetic_moment
double magnetic_moment() const
Computes the S (or J) magnetic moment of the target state(s), in units of .
sc::CI::compute
void compute()
Recompute at least the results that have compute true and are not already computed.
sc::CI::CI
CI(const Ref< KeyVal > &kv)
A KeyVal constructor is used to generate a CI object from the input.
sc::StateIn
Definition: statein.h:79
mpqc::ci::Config
CI configuration.
Definition: ci.hpp:21
sc::StateOut
Definition: stateout.h:71
sc::CI::density
RefSymmSCMatrix density()
Returns the SO density.
sc::CI
CI is a configuration interaction ManyBodyWavefunction.
Definition: ci.h:15
sc::ExEnv::out0
static std::ostream & out0()
Return an ostream that writes from node 0.
sc::DescribedClass::ref
Ref< DescribedClass > ref()
Return this object wrapped up in a Ref smart pointer.
Definition: class.h:251
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14
sc::CI::print
void print(std::ostream &os=ExEnv::out0()) const
Print information about the object.
sc::CI::value_implemented
int value_implemented() const
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