Psi4
mp2_ccsd.h
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27 
28 #ifndef _psi_src_bin_psimrcc_mp2_ccsd_h_
29 #define _psi_src_bin_psimrcc_mp2_ccsd_h_
30 
31 #include "manybody.h"
32 
33 namespace psi{ namespace psimrcc{
34 
38 class MP2_CCSD : public CCManyBody
39 {
40 public:
41  MP2_CCSD(SharedWavefunction ref_wfn, Options &options);
42  virtual ~MP2_CCSD();
44 private:
45  void add_matrices();
47  double compute_energy();
50  void synchronize_amps();
51 
52  /* AMPLITUDES EQUATIONS */
53  void build_tau();
54  void build_amplitudes();
61 
62  /* INTERMEDIATES */
63 
64  // F Intermediates
65  void build_F_intermediates();
66  void build_offdiagonal_F();
77 
78  // W Intermediates
79  void build_W_intermediates();
87 
88  // Z Intermediates
89  void build_Z_intermediates();
90 };
91 
92 }} /* End Namespaces */
93 
94 #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:183
void build_W_jbME_intermediates()
Definition: mp2_ccsd_w_int.cc:148
void synchronize_amps()
Definition: mp2_ccsd_amps.cc:33
void compute_mp2_components()
Definition: mp2_ccsd.cc:204
void build_F_mi_intermediates()
Definition: mp2_ccsd_f_int.cc:129
void build_F_AE_intermediates()
Definition: mp2_ccsd_f_int.cc:99
Definition: mp2_ccsd.h:38
Definition: manybody.h:70
void compute_mp2_ccsd_energy()
Definition: mp2_ccsd.cc:57
void build_t2_iJaB_amplitudes()
Definition: mp2_ccsd_t2_amps.cc:64
void build_Z_intermediates()
Definition: mp2_ccsd_z_int.cc:42
double compute_energy()
Definition: mp2_ccsd.cc:168
void build_W_jbme_intermediates()
Definition: mp2_ccsd_w_int.cc:75
void build_F_prime_ae_intermediates()
Definition: mp2_ccsd_f_int.cc:273
void build_F_me_intermediates()
Definition: mp2_ccsd_f_int.cc:227
void build_F_prime_AE_intermediates()
Definition: mp2_ccsd_f_int.cc:299
void build_F_ae_intermediates()
Definition: mp2_ccsd_f_int.cc:69
void build_F_prime_MI_intermediates()
Definition: mp2_ccsd_f_int.cc:206
virtual ~MP2_CCSD()
Definition: mp2_ccsd.cc:53
void add_matrices()
Definition: mp2_ccsd_add_matrices.cc:33
Definition: liboptions.h:359
void build_W_intermediates()
Definition: mp2_ccsd_w_int.cc:42
void build_mp2_t2_iJaB_amplitudes()
Definition: mp2_ccsd_t2_amps.cc:40
void compute_mp2_ccsd_components()
Definition: mp2_ccsd.cc:217
void build_tau()
Definition: mp2_ccsd_amps.cc:135
void build_F_prime_mi_intermediates()
Definition: mp2_ccsd_f_int.cc:189
void build_F_ME_intermediates()
Definition: mp2_ccsd_f_int.cc:250
void build_F_MI_intermediates()
Definition: mp2_ccsd_f_int.cc:158
void build_W_jBmE_intermediates()
Definition: mp2_ccsd_w_int.cc:115
void build_amplitudes()
Definition: mp2_ccsd.cc:194
void build_t1_IA_amplitudes()
Definition: mp2_ccsd_t1_amps.cc:65
void build_F_intermediates()
Definition: mp2_ccsd_f_int.cc:42
std::shared_ptr< Wavefunction > SharedWavefunction
Definition: typedefs.h:50
void build_W_mNiJ_intermediates()
Definition: mp2_ccsd_w_int.cc:51
MP2_CCSD(SharedWavefunction ref_wfn, Options &options)
Definition: mp2_ccsd.cc:46
void build_t1_ia_amplitudes()
Definition: mp2_ccsd_t1_amps.cc:36
void build_t2_IJAB_amplitudes()
Definition: mp2_ccsd_t2_amps.cc:190
void build_offdiagonal_F()
Definition: mp2_ccsd_f_int.cc:60