Psi4
mp2_ccsd.h
Go to the documentation of this file.
1 /*
2  * @BEGIN LICENSE
3  *
4  * Psi4: an open-source quantum chemistry software package
5  *
6  * Copyright (c) 2007-2017 The Psi4 Developers.
7  *
8  * The copyrights for code used from other parties are included in
9  * the corresponding files.
10  *
11  * This file is part of Psi4.
12  *
13  * Psi4 is free software; you can redistribute it and/or modify
14  * it under the terms of the GNU Lesser General Public License as published by
15  * the Free Software Foundation, version 3.
16  *
17  * Psi4 is distributed in the hope that it will be useful,
18  * but WITHOUT ANY WARRANTY; without even the implied warranty of
19  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
20  * GNU Lesser General Public License for more details.
21  *
22  * You should have received a copy of the GNU Lesser General Public License along
23  * with Psi4; if not, write to the Free Software Foundation, Inc.,
24  * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
25  *
26  * @END LICENSE
27  */
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{ namespace psimrcc{
35 
39 class MP2_CCSD : public CCManyBody
40 {
41 public:
42  MP2_CCSD(SharedWavefunction ref_wfn, Options &options);
43  virtual ~MP2_CCSD();
45 private:
46  void add_matrices();
48  double compute_energy();
51  void synchronize_amps();
52 
53  /* AMPLITUDES EQUATIONS */
54  void build_tau();
55  void build_amplitudes();
62 
63  /* INTERMEDIATES */
64 
65  // F Intermediates
66  void build_F_intermediates();
67  void build_offdiagonal_F();
78 
79  // W Intermediates
80  void build_W_intermediates();
88 
89  // Z Intermediates
90  void build_Z_intermediates();
91 };
92 
93 }} /* End Namespaces */
94 
95 #endif // _psi_src_bin_psimrcc_mp2_ccsd_h_
PsiReturnType psimrcc(SharedWavefunction, Options &)
Definition: psimrcc/main.cc:87
void build_t2_ijab_amplitudes()
Definition: mp2_ccsd_t2_amps.cc:182
void read_mp2_ccsd_integrals()
Definition: mp2_ccsd.cc:184
void build_W_jbME_intermediates()
Definition: mp2_ccsd_w_int.cc:149
void synchronize_amps()
Definition: mp2_ccsd_amps.cc:34
void compute_mp2_components()
Definition: mp2_ccsd.cc:205
void build_F_mi_intermediates()
Definition: mp2_ccsd_f_int.cc:130
void build_F_AE_intermediates()
Definition: mp2_ccsd_f_int.cc:100
Definition: mp2_ccsd.h:39
Definition: manybody.h:71
void compute_mp2_ccsd_energy()
Definition: mp2_ccsd.cc:58
void build_t2_iJaB_amplitudes()
Definition: mp2_ccsd_t2_amps.cc:65
void build_Z_intermediates()
Definition: mp2_ccsd_z_int.cc:43
double compute_energy()
Definition: mp2_ccsd.cc:169
void build_W_jbme_intermediates()
Definition: mp2_ccsd_w_int.cc:76
void build_F_prime_ae_intermediates()
Definition: mp2_ccsd_f_int.cc:274
void build_F_me_intermediates()
Definition: mp2_ccsd_f_int.cc:228
void build_F_prime_AE_intermediates()
Definition: mp2_ccsd_f_int.cc:300
void build_F_ae_intermediates()
Definition: mp2_ccsd_f_int.cc:70
void build_F_prime_MI_intermediates()
Definition: mp2_ccsd_f_int.cc:207
virtual ~MP2_CCSD()
Definition: mp2_ccsd.cc:54
void add_matrices()
Definition: mp2_ccsd_add_matrices.cc:34
Definition: liboptions.h:360
void build_W_intermediates()
Definition: mp2_ccsd_w_int.cc:43
void build_mp2_t2_iJaB_amplitudes()
Definition: mp2_ccsd_t2_amps.cc:41
void compute_mp2_ccsd_components()
Definition: mp2_ccsd.cc:218
void build_tau()
Definition: mp2_ccsd_amps.cc:136
void build_F_prime_mi_intermediates()
Definition: mp2_ccsd_f_int.cc:190
void build_F_ME_intermediates()
Definition: mp2_ccsd_f_int.cc:251
void build_F_MI_intermediates()
Definition: mp2_ccsd_f_int.cc:159
void build_W_jBmE_intermediates()
Definition: mp2_ccsd_w_int.cc:116
void build_amplitudes()
Definition: mp2_ccsd.cc:195
void build_t1_IA_amplitudes()
Definition: mp2_ccsd_t1_amps.cc:66
void build_F_intermediates()
Definition: mp2_ccsd_f_int.cc:43
std::shared_ptr< Wavefunction > SharedWavefunction
Definition: typedefs.h:52
void build_W_mNiJ_intermediates()
Definition: mp2_ccsd_w_int.cc:52
MP2_CCSD(SharedWavefunction ref_wfn, Options &options)
Definition: mp2_ccsd.cc:47
void build_t1_ia_amplitudes()
Definition: mp2_ccsd_t1_amps.cc:37
void build_t2_IJAB_amplitudes()
Definition: mp2_ccsd_t2_amps.cc:191
void build_offdiagonal_F()
Definition: mp2_ccsd_f_int.cc:61