Psi4
mp2_ccsd.h
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28 
29 #ifndef _psi_src_bin_psimrcc_mp2_ccsd_h_
30 #define _psi_src_bin_psimrcc_mp2_ccsd_h_
31 
32 #include "manybody.h"
33 
34 namespace psi {
35 namespace psimrcc {
36 
40 class MP2_CCSD : public CCManyBody {
41  public:
42  MP2_CCSD(SharedWavefunction ref_wfn, Options &options);
43  virtual ~MP2_CCSD();
45 
46  private:
47  void add_matrices();
49  double compute_energy();
52  void synchronize_amps();
53 
54  /* AMPLITUDES EQUATIONS */
55  void build_tau();
56  void build_amplitudes();
63 
64  /* INTERMEDIATES */
65 
66  // F Intermediates
67  void build_F_intermediates();
68  void build_offdiagonal_F();
79 
80  // W Intermediates
81  void build_W_intermediates();
89 
90  // Z Intermediates
91  void build_Z_intermediates();
92 };
93 
94 } // namespace psimrcc
95 } // namespace psi
96 
97 #endif // _psi_src_bin_psimrcc_mp2_ccsd_h_
PsiReturnType psimrcc(SharedWavefunction, Options &)
Definition: psimrcc/main.cc:86
void build_t2_ijab_amplitudes()
Definition: mp2_ccsd_t2_amps.cc:181
void read_mp2_ccsd_integrals()
Definition: mp2_ccsd.cc:171
void build_W_jbME_intermediates()
Definition: mp2_ccsd_w_int.cc:136
void synchronize_amps()
Definition: mp2_ccsd_amps.cc:35
void compute_mp2_components()
Definition: mp2_ccsd.cc:190
void build_F_mi_intermediates()
Definition: mp2_ccsd_f_int.cc:119
void build_F_AE_intermediates()
Definition: mp2_ccsd_f_int.cc:92
Definition: mp2_ccsd.h:40
Definition: manybody.h:71
void compute_mp2_ccsd_energy()
Definition: mp2_ccsd.cc:53
void build_t2_iJaB_amplitudes()
Definition: mp2_ccsd_t2_amps.cc:65
void build_Z_intermediates()
Definition: mp2_ccsd_z_int.cc:42
double compute_energy()
Definition: mp2_ccsd.cc:157
void build_W_jbme_intermediates()
Definition: mp2_ccsd_w_int.cc:71
void build_F_prime_ae_intermediates()
Definition: mp2_ccsd_f_int.cc:240
void build_F_me_intermediates()
Definition: mp2_ccsd_f_int.cc:200
void build_F_prime_AE_intermediates()
Definition: mp2_ccsd_f_int.cc:262
void build_F_ae_intermediates()
Definition: mp2_ccsd_f_int.cc:67
void build_F_prime_MI_intermediates()
Definition: mp2_ccsd_f_int.cc:184
virtual ~MP2_CCSD()
Definition: mp2_ccsd.cc:51
void add_matrices()
Definition: mp2_ccsd_add_matrices.cc:35
Definition: liboptions.h:353
void build_W_intermediates()
Definition: mp2_ccsd_w_int.cc:42
void build_mp2_t2_iJaB_amplitudes()
Definition: mp2_ccsd_t2_amps.cc:42
void compute_mp2_ccsd_components()
Definition: mp2_ccsd.cc:202
void build_tau()
Definition: mp2_ccsd_amps.cc:130
void build_F_prime_mi_intermediates()
Definition: mp2_ccsd_f_int.cc:170
void build_F_ME_intermediates()
Definition: mp2_ccsd_f_int.cc:220
void build_F_MI_intermediates()
Definition: mp2_ccsd_f_int.cc:144
void build_W_jBmE_intermediates()
Definition: mp2_ccsd_w_int.cc:108
void build_amplitudes()
Definition: mp2_ccsd.cc:181
void build_t1_IA_amplitudes()
Definition: mp2_ccsd_t1_amps.cc:66
void build_F_intermediates()
Definition: mp2_ccsd_f_int.cc:42
std::shared_ptr< Wavefunction > SharedWavefunction
Definition: typedefs.h:54
void build_W_mNiJ_intermediates()
Definition: mp2_ccsd_w_int.cc:50
MP2_CCSD(SharedWavefunction ref_wfn, Options &options)
Definition: mp2_ccsd.cc:46
void build_t1_ia_amplitudes()
Definition: mp2_ccsd_t1_amps.cc:38
void build_t2_IJAB_amplitudes()
Definition: mp2_ccsd_t2_amps.cc:189
void build_offdiagonal_F()
Definition: mp2_ccsd_f_int.cc:59