Psi4
dfocc.h
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27 
28 #ifndef dfocc_h
29 #define dfocc_h
30 
32 #include "psi4/psifiles.h"
33 #include "arrays.h"
34 #include "tensors.h"
35 
36 using namespace std;
37 
38 namespace psi{
39 
40 class DIISManager;
41 
42 namespace dfoccwave {
43 
44 class DFOCC : public Wavefunction
45 {
46 
47  void common_init();
48 
49 public:
50  DFOCC(SharedWavefunction ref_wfn, Options &options);
51 
52  virtual ~DFOCC();
53 
54  virtual double compute_energy();
55 
56 protected:
57  void mem_release();
58  void get_moinfo();
59  void title();
60  void title_grad();
61  void lambda_title();
62  void pt_title();
63  void pat_title();
64  void pdm_title();
65  void ref_energy();
66  void mp2_energy();
67  void scs_mp2_energy();
68  void mp2_direct();
69  void t1_1st_sc();
70  void t2_1st_sc();
71  void t2_1st_gen();
72  void t2_1st_scs_sc();
73  void t2_1st_scs_gen();
74  void Fint_zero();
75  void fock();
76  void separable_tpdm();
77  void sep_tpdm_cc();
78  void combine_ref_sep_tpdm();
79  void tpdm_tilde();
80  void back_trans();
81  void tpdm_tilde_cc();
82  void back_trans_cc();
83  void dfgrad();
84  void oei_grad();
85  void tei_grad_ref();
86  void tei_grad_corr();
87  void gfock_oo();
88  void gfock_vo();
89  void gfock_ov();
90  void gfock_vv();
91  void gftilde_vv();
92  void gfock_cc_oo();
93  void gfock_cc_vo();
94  void gfock_cc_ov();
95  void gfock_cc_vv();
96  void idp();
97  void idp2();
98  void idp_hf();
99  void mograd();
100  void occ_iterations();
101  void kappa_orb_resp();
102  void kappa_orb_resp_pcg();
103  void orb_resp_pcg_rhf();
104  void orb_resp_pcg_uhf();
105  void kappa_diag_hess();
106  void kappa_qchf();
107  void update_mo();
108  void update_hfmo();
109  void semi_canonic();
110  void canonic();
111  void diagonal_mohess_vo();
112  void diagonal_mohess_oo();
113  void approx_diag_mohess_vo();
114  void approx_diag_mohess_oo();
115  void approx_diag_hf_mohess_vo();
116  void approx_diag_hf_mohess_oo();
117  void approx_diag_ekt_mohess_vo();
118  void approx_diag_ekt_mohess_oo();
119  void prepare4grad();
120  void z_vector();
121  void z_vector_pcg();
122  void z_vector_cg();
123  void z_vector_solver();
124  void pcg_solver_rhf();
125  void pcg_solver_uhf();
126  void cg_solver();
127  void zvec_solver_rhf();
128  void zvec_solver_uhf();
129  void effective_pdms();
130  void effective_gfm();
131  void effective_pdm_gfm();
132  void effective_mograd();
133  void fc_grad_terms();
134  void z_vector_fc();
135  void oeprop();
136  void s2_response();
137  void s2_lagrangian();
138  void gwh();
139  void qchf();
140  void mo_coeff_blocks();
141  void ccl_energy();
142  void ccl_energy2();
143  void save_mo_to_wfn();
144  void remove_binary_file(int fileno);
145 
146  void diis(int dimvec, SharedTensor2d &vecs, SharedTensor2d &errvecs, SharedTensor1d &vec_new, SharedTensor1d &errvec_new);
147  void sigma_rhf(SharedTensor1d& sigma, SharedTensor1d& p_vec);
148  void sigma_uhf(SharedTensor1d& sigma_A, SharedTensor1d& sigma_B, SharedTensor1d& p_vecA, SharedTensor1d& p_vecB);
149  void sigma_orb_resp_rhf(SharedTensor1d& sigma, SharedTensor1d& p_vec);
150  void build_rhf_mohess(SharedTensor2d& Aorb_);
151  void build_uhf_mohess(SharedTensor2d& Aorb_);
152  void t2_rmp2_direct(SharedTensor2d& T);
153  void u2_rmp2_direct(SharedTensor2d& U);
154  void u2_rmp2_direct(SharedTensor2d& T, SharedTensor2d& U);
155  void t2AA_ump2_direct(SharedTensor2d& T);
156  void t2BB_ump2_direct(SharedTensor2d& T);
157  void t2AB_ump2_direct(SharedTensor2d& T);
158 
159  // Conventional integrals for DF-BASIS-CC
160  void tei_ijkl_chem();
161  void tei_ijka_chem();
162  void tei_ijab_chem();
163  void tei_iajb_chem();
164  void tei_oooo_chem();
165  void tei_ooov_chem();
166  void tei_oovv_chem();
167  void tei_ovov_chem();
168 
169  void tei_ijkl_phys();
170  void tei_ijka_phys();
171  void tei_ijab_phys();
172  void tei_iajb_phys();
173  void tei_oooo_phys();
174  void tei_ooov_phys();
175  void tei_oovv_phys();
176  void tei_ovov_phys();
177 
178  void tei_ijkl_anti_symm();
179  void tei_ijka_anti_symm();
180  void tei_ijab_anti_symm();
181  void tei_iajb_anti_symm();
182  void tei_oooo_anti_symm();
183  void tei_ooov_anti_symm();
184  void tei_oovv_anti_symm();
185  void tei_ovov_anti_symm();
186 
187  // Conventional integrals for DF-BASIS-CC with direct algorithm
188  // Integrals in chemist notations
189  void tei_chem_direct(SharedTensor2d &K, SharedTensor2d &L, SharedTensor2d &M);
190  void tei_ijkl_chem_directAA(SharedTensor2d &K);
191  void tei_ijkl_chem_directBB(SharedTensor2d &K);
192  void tei_ijkl_chem_directAB(SharedTensor2d &K);
193 
194  void tei_ijka_chem_directAA(SharedTensor2d &K);
195  void tei_ijka_chem_directBB(SharedTensor2d &K);
196  void tei_ijka_chem_directAB(SharedTensor2d &K);
197  void tei_iajk_chem_directAB(SharedTensor2d &K);
198 
199  void tei_ijab_chem_directAA(SharedTensor2d &K);
200  void tei_ijab_chem_directBB(SharedTensor2d &K);
201  void tei_ijab_chem_directAB(SharedTensor2d &K);
202  void tei_abij_chem_directAB(SharedTensor2d &K);
203 
204  void tei_iajb_chem_directAA(SharedTensor2d &K);
205  void tei_iajb_chem_directBB(SharedTensor2d &K);
206  void tei_iajb_chem_directAB(SharedTensor2d &K);
207 
208  void tei_oooo_chem_directAA(SharedTensor2d &K);
209  void tei_oooo_chem_directBB(SharedTensor2d &K);
210  void tei_oooo_chem_directAB(SharedTensor2d &K);
211 
212  void tei_ooov_chem_directAA(SharedTensor2d &K);
213  void tei_ooov_chem_directBB(SharedTensor2d &K);
214  void tei_ooov_chem_directAB(SharedTensor2d &K);
215  void tei_ovoo_chem_directAB(SharedTensor2d &K);
216 
217  void tei_oovv_chem_directAA(SharedTensor2d &K);
218  void tei_oovv_chem_directBB(SharedTensor2d &K);
219  void tei_oovv_chem_directAB(SharedTensor2d &K);
220  void tei_vvoo_chem_directAB(SharedTensor2d &K);
221 
222  void tei_ovov_chem_directAA(SharedTensor2d &K);
223  void tei_ovov_chem_directBB(SharedTensor2d &K);
224  void tei_ovov_chem_directAB(SharedTensor2d &K);
225 
226  // Integrals in physist notations
227  void tei_phys_direct(SharedTensor2d &I, SharedTensor2d &K, SharedTensor2d &L, SharedTensor2d &M);
228  void tei_ijkl_phys_directAA(SharedTensor2d &K);
229  void tei_ijkl_phys_directBB(SharedTensor2d &K);
230  void tei_ijkl_phys_directAB(SharedTensor2d &K);
231 
232  void tei_ijka_phys_directAA(SharedTensor2d &K);
233  void tei_ijka_phys_directBB(SharedTensor2d &K);
234  void tei_ijka_phys_directAB(SharedTensor2d &K);
235  void tei_ijak_phys_directAB(SharedTensor2d &K);
236 
237  void tei_ijab_phys_directAA(SharedTensor2d &K);
238  void tei_ijab_phys_directBB(SharedTensor2d &K);
239  void tei_ijab_phys_directAB(SharedTensor2d &K);
240 
241  void tei_iajb_phys_directAA(SharedTensor2d &K);
242  void tei_iajb_phys_directBB(SharedTensor2d &K);
243  void tei_iajb_phys_directAB(SharedTensor2d &K);
244  void tei_aibj_phys_directAB(SharedTensor2d &K);
245 
246  void tei_oooo_phys_directAA(SharedTensor2d &K);
247  void tei_oooo_phys_directBB(SharedTensor2d &K);
248  void tei_oooo_phys_directAB(SharedTensor2d &K);
249 
250  void tei_ooov_phys_directAA(SharedTensor2d &K);
251  void tei_ooov_phys_directBB(SharedTensor2d &K);
252  void tei_ooov_phys_directAB(SharedTensor2d &K);
253  void tei_oovo_phys_directAB(SharedTensor2d &K);
254 
255  void tei_oovv_phys_directAA(SharedTensor2d &K);
256  void tei_oovv_phys_directBB(SharedTensor2d &K);
257  void tei_oovv_phys_directAB(SharedTensor2d &K);
258 
259  void tei_ovov_phys_directAA(SharedTensor2d &K);
260  void tei_ovov_phys_directBB(SharedTensor2d &K);
261  void tei_ovov_phys_directAB(SharedTensor2d &K);
262  void tei_vovo_phys_directAB(SharedTensor2d &K);
263 
264  // Anti-symmetrized integrals
265  void tei_pqrs_anti_symm_direct(SharedTensor2d &K, SharedTensor2d &L);
266  void tei_pqrs2_anti_symm_direct(SharedTensor2d &K, SharedTensor2d &L);
267  void tei_pqrs3_anti_symm_direct(SharedTensor2d &K, SharedTensor2d &L, SharedTensor2d &M);
268  void tei_cs1_anti_symm_direct(SharedTensor2d &I, SharedTensor2d &J, SharedTensor2d &K);
269  void tei_cs2_anti_symm_direct(SharedTensor2d &I, SharedTensor2d &J, SharedTensor2d &K);
270  void tei_cs3_anti_symm_direct(SharedTensor2d &I, SharedTensor2d &J, SharedTensor2d &K);
271  void tei_cs4_anti_symm_direct(SharedTensor2d &I, SharedTensor2d &J, SharedTensor2d &K);
272 
273  // Conventional integrals for DF-BASIS-SCF
274  void tei_oooo_chem_ref();
275  void tei_ooov_chem_ref();
276  void tei_oovv_chem_ref();
277  void tei_ovov_chem_ref();
278 
279  void tei_oooo_phys_ref();
280  void tei_ooov_phys_ref();
281  void tei_oovv_phys_ref();
282  void tei_ovov_phys_ref();
283 
284  void tei_oooo_anti_symm_ref();
285  void tei_ooov_anti_symm_ref();
286  void tei_oovv_anti_symm_ref();
287  void tei_ovov_anti_symm_ref();
288 
289  // Conventional integrals for DF-BASIS-SCF with direct algorithm
290  // Integrals in chemist notations
291  void tei_oooo_chem_ref_directAA(SharedTensor2d &K);
292  void tei_oooo_chem_ref_directBB(SharedTensor2d &K);
293  void tei_oooo_chem_ref_directAB(SharedTensor2d &K);
294 
295  void tei_ooov_chem_ref_directAA(SharedTensor2d &K);
296  void tei_ooov_chem_ref_directBB(SharedTensor2d &K);
297  void tei_ooov_chem_ref_directAB(SharedTensor2d &K);
298  void tei_ovoo_chem_ref_directAB(SharedTensor2d &K);
299 
300  void tei_oovv_chem_ref_directAA(SharedTensor2d &K);
301  void tei_oovv_chem_ref_directBB(SharedTensor2d &K);
302  void tei_oovv_chem_ref_directAB(SharedTensor2d &K);
303  void tei_vvoo_chem_ref_directAB(SharedTensor2d &K);
304 
305  void tei_ovov_chem_ref_directAA(SharedTensor2d &K);
306  void tei_ovov_chem_ref_directBB(SharedTensor2d &K);
307  void tei_ovov_chem_ref_directAB(SharedTensor2d &K);
308 
309  void tei_vovo_chem_ref_directAA(SharedTensor2d &K);
310  void tei_vovo_chem_ref_directBB(SharedTensor2d &K);
311  void tei_vovo_chem_ref_directAB(SharedTensor2d &K);
312 
313  // Integrals in physist notations
314  void tei_oooo_phys_ref_directAA(SharedTensor2d &K);
315  void tei_oooo_phys_ref_directBB(SharedTensor2d &K);
316  void tei_oooo_phys_ref_directAB(SharedTensor2d &K);
317 
318  void tei_ooov_phys_ref_directAA(SharedTensor2d &K);
319  void tei_ooov_phys_ref_directBB(SharedTensor2d &K);
320  void tei_ooov_phys_ref_directAB(SharedTensor2d &K);
321  void tei_oovo_phys_ref_directAB(SharedTensor2d &K);
322 
323  void tei_oovv_phys_ref_directAA(SharedTensor2d &K);
324  void tei_oovv_phys_ref_directBB(SharedTensor2d &K);
325  void tei_oovv_phys_ref_directAB(SharedTensor2d &K);
326 
327  void tei_ovov_phys_ref_directAA(SharedTensor2d &K);
328  void tei_ovov_phys_ref_directBB(SharedTensor2d &K);
329  void tei_ovov_phys_ref_directAB(SharedTensor2d &K);
330  void tei_vovo_phys_ref_directAB(SharedTensor2d &K);
331 
332  // df
333  void df();
334  void df_corr();
335  void df_ref();
336  void trans_corr();
337  void trans_ref();
338  void trans_mp2();
339  void formJ(std::shared_ptr<BasisSet> auxiliary_, std::shared_ptr<BasisSet> zero);
340  void formJ_ref(std::shared_ptr<BasisSet> auxiliary_, std::shared_ptr<BasisSet> zero);
341  void b_so(std::shared_ptr<BasisSet> primary_, std::shared_ptr<BasisSet> auxiliary_, std::shared_ptr<BasisSet> zero);
342  void b_so_ref(std::shared_ptr<BasisSet> primary_, std::shared_ptr<BasisSet> auxiliary_, std::shared_ptr<BasisSet> zero);
343  void b_oo();
344  void b_ov();
345  void b_vv();
346  void b_ij();
347  void b_ia();
348  void b_ab();
349  void c_oo();
350  void c_ov();
351  void c_vv();
352  void c_ij();
353  void c_ia();
354  void c_ab();
355  void b_oo_ref();
356  void b_ov_ref();
357  void b_vv_ref();
358  void c_oo_ref();
359  void c_ov_ref();
360  void c_vv_ref();
361  void trans_oei();
362  void pair_index();
363  void fock_so();
364  void ref_grad();
365  void b_so_non_zero(); // form non-zero so-basis df ints
366 
367  // Cholesky
368  void cd_ints();
369  void trans_cd();
370  void trans_cd_mp2();
371  void b_oo_cd();
372  void b_ov_cd();
373  void b_vv_cd();
374  void b_ij_cd();
375  void b_ia_cd();
376  void b_ab_cd();
377  void b_so_non_zero_cd();
378  void cd_aob_cints();
379  void cd_aob_xints();
380  void cd_abcd_cints();
381  void cd_abcd_xints();
382  void ldl_abcd_ints();
383  void ldl_pqrs_ints(int dim1, int dim2, SharedTensor2d &bQ);
384 
385  // OMP2
386  void omp2_manager();
387  void mp2_manager();
388  void cd_omp2_manager();
389  void cd_mp2_manager();
390  void omp2_opdm();
391  void omp2_tpdm();
392  void mp2l_energy();
393 
394  // OMP3
395  void omp3_manager();
396  void mp3_manager();
397  void omp3_manager_cd();
398  void mp3_manager_cd();
399  void omp3_opdm();
400  void omp3_tpdm();
401  void t2_2nd_sc();
402  void t2_2nd_gen();
403  void mp3_WmnijT2();
404  void mp3_WmbejT2();
405  void mp3_WabefT2();
406  void mp3_WmnijT2AA();
407  void mp3_WmnijT2BB();
408  void mp3_WmnijT2AB();
409  void mp3_WmbejT2AA();
410  void mp3_WmbejT2BB();
411  void mp3_WmbejT2AB();
412  void mp3_WabefT2AA();
413  void mp3_WabefT2BB();
414  void mp3_WabefT2AB();
415  void mp3_pdm_3index_intr();
416  void mp3_t2_1st_sc();
417  void mp3_t2_1st_gen();
418  void mp3l_energy();
419 
420  // OMP2.5
421  void omp2_5_manager();
422  void mp2_5_manager();
423  void omp2_5_manager_cd();
424  void mp2_5_manager_cd();
425 
426  // OLCCD
427  void olccd_manager();
428  void lccd_manager();
429  void olccd_manager_cd();
430  void lccd_manager_cd();
431  void olccd_tpdm();
432  void lccd_iterations();
433  void lccd_t2_1st_sc();
434  void lccd_t2_amps();
435  void lccd_WmnijT2();
436  void lccd_WmbejT2();
437  void lccd_WabefT2();
438  void lccd_WmnijT2AA();
439  void lccd_WmnijT2BB();
440  void lccd_WmnijT2AB();
441  void lccd_WmbejT2AA();
442  void lccd_WmbejT2BB();
443  void lccd_WmbejT2AB();
444  void lccd_WabefT2AA();
445  void lccd_WabefT2BB();
446  void lccd_WabefT2AB();
447  void lccd_pdm_3index_intr();
448  void lccdl_energy();
449 
450  // CCSD
451  void ccsd_manager();
452  void ccsd_manager_cd();
453  void ccsd_mp2();
454  void ccsd_iterations();
455  void ccsd_3index_intr();
456  void ccsd_F_intr();
457  void ccsd_WmnijT2();
458  void ccsd_WijamT2();
459  void ccsd_WijamT2_high_mem();
460  void ccsd_WmbejT2();
461  void ccsd_WabefT2();
462  void ccsd_Wabef2T2();
463  void ccsd_WabefT2_high_mem();
464  void ccsd_WabefT2_ao_basis();
465  void ccsd_WabefT2_ldl();
466  void ccsd_WabefT2_cd();
467  void ccsd_t1_amps();
468  void ccsd_t2_amps();
469  void ccsd_energy();
470  void ccsd_u2_amps(SharedTensor2d &U, SharedTensor2d &T);
471  void ccsd_u2_amps2(SharedTensor2d &U, SharedTensor2d &T);
472  void ccsd_t2_prime_amps(SharedTensor2d &U, SharedTensor2d &T);
473  void ccsd_t2_prime_amps2(SharedTensor2d &U, SharedTensor2d &T);
474  void ccsd_tau_amps(SharedTensor2d &U, SharedTensor2d &T);
475  void ccsd_tau_tilde_amps(SharedTensor2d &U, SharedTensor2d &T);
476  void ccsd_mp2_low();
477  void ccsd_iterations_low();
478  void ccsd_3index_intr_low();
479  void ccsd_F_intr_low();
480  void ccsd_WmnijT2_low();
481  void ccsd_WijamT2_low();
482  void ccsd_WmbejT2_low();
483  void ccsd_WabefT2_low();
484  void ccsd_Wabef2T2_low();
485  void ccsd_t1_amps_low();
486  void ccsd_t2_amps_low();
487 
488  // CCSDL
489  void ccsdl_l1_amps();
490  void ccsdl_l2_amps();
491  void ccsdl_iterations();
492  void ccsdl_3index_intr();
493  void ccsdl_Wmbej(); // OVVO
494  void ccsdl_Wmbje(); // OVOV
495  void ccsdl_Wmnie(); // OOOV
496  void ccsdl_Wmbij(); // OVOO
497  void ccsdl_Wmnij(); // OOOO
498  void ccsdl_WmbejL2();
499  void ccsdl_VmnijL2();
500  void ccsdl_WijmnL2();
501  void ccsdl_WabefL2();
502  void ccsdl_WabefL2_high_mem();
503  void ccsdl_Wmnie_direct(SharedTensor2d &W);
504  void ccsdl_tau_amps(SharedTensor2d &U, SharedTensor2d &T);
505  void ccsdl_LijmeL2_high_mem();
506 
507  // CCSD Density
508  void ccsd_pdm_3index_intr();
509  void ccsd_pdm_yQia();
510  void ccsd_opdm();
511  void ccsd_tpdm();
512 
513  // CCSD(T)
514  void ccsd_canonic_triples();
515  void ccsd_canonic_triples_hm();
516  void ccsd_canonic_triples_disk();
517  void ccsd_t_manager();
518  void ccsd_t_manager_cd();
519 
520  // Lambda-CCSD(T)
521  void ccsdl_canonic_triples_disk();
522  void ccsdl_t_manager();
523  void ccsdl_t_manager_cd();
524 
525  // CCD
526  void ccd_manager();
527  void ccd_manager_cd();
528  void ccd_mp2();
529  void ccd_iterations();
530  void ccd_3index_intr();
531  void ccd_F_intr();
532  void ccd_WmnijT2();
533  void ccd_WmbejT2();
534  void ccd_WabefT2();
535  void ccd_WabefT2_high_mem();
536  void ccd_WabefT2_ldl();
537  void ccd_t2_amps();
538  void ccd_mp2_low();
539  void ccd_iterations_low();
540  void ccd_3index_intr_low();
541  void ccd_F_intr_low();
542  void ccd_WmnijT2_low();
543  void ccd_WmbejT2_low();
544  void ccd_WabefT2_low();
545  void ccd_t2_amps_low();
546 
547  // CCDL
548  void ccdl_l2_amps();
549  void ccdl_iterations();
550  void ccdl_3index_intr();
551  void ccdl_Wmbej(); // OVVO
552  void ccdl_Wmbje(); // OVOV
553  void ccdl_Wmnij(); // OOOO
554  void ccdl_WmbejL2();
555  void ccdl_VmnijL2();
556  void ccdl_WijmnL2();
557  void ccdl_WabefL2();
558 
559  // CCD Density
560  void ccd_pdm_3index_intr();
561  void ccd_pdm_yQia();
562  void ccd_opdm();
563  void ccd_tpdm();
564 
565  // QCHF
566  void qchf_manager();
567 
568  // orbital pairs
569  int so_pair_idx(int i, int j);
570  int mo_pair_idx(int i, int j);
571  int oo_pair_idxAA(int i, int j);
572  int ij_pair_idxAA(int i, int j);
573  int vv_pair_idxAA(int i, int j);
574  int ab_pair_idxAA(int i, int j);
575  int ov_pair_idxAA(int i, int j);
576  int ia_pair_idxAA(int i, int j);
577  int vo_pair_idxAA(int i, int j);
578  int ai_pair_idxAA(int i, int j);
579  int get_rotation_block(string rotblock);
580 
581  // DIIS
582  std::shared_ptr<DIISManager> ccsdDiisManager;
583  std::shared_ptr<DIISManager> ccsdDiisManagerAA;
584  std::shared_ptr<DIISManager> ccsdDiisManagerBB;
585  std::shared_ptr<DIISManager> ccsdDiisManagerAB;
586  std::shared_ptr<DIISManager> ccsdlDiisManager;
587 
588  // Gradients
589  std::map<std::string, SharedMatrix> gradients;
590  std::vector<std::string> gradient_terms;
591 
592  int natom;
593  int nmo; // Number of MOs
594  int nao; // Number of AOs
595  int nao_nz; // Number of non-zero AOs
596  int ndf_nz; // Number of non-zero DF ints in AO-basis
597  int nso; // Number of SOs
598  int noccA; // Number of alpha occupied orbitals
599  int noccB; // Number of beta occupied orbitals
600  int nvirA; // Number of alpha virtual orbitals
601  int nvirB; // Number of beta virtual orbitals
602  int naoccA; // Number of active alpha occupied orbitals
603  int naoccB; // Number of active beta occupied orbitals
604  int namo; // Number of active SOs
605  int navirA; // Number of active alpha virtual orbitals
606  int navirB; // Number of active beta virtual orbitals
607  int nirreps; // Number of irreducible representations
608  int nshell; // Number of shells
609  int nfrzc; // Number of frozen cores
610  int nfrzv; // Number of frozen virtuals
611  int npop; // Number of populated orbitals: npop=nmo-nfrzv
612  int dimtei; // dimension of tei in pitzer order for all integrals
613  int ntri; // square matrix dimension (nmo) -> pitzer order
614  int ntri_so; // square matrix dimension (nso) -> pitzer order
623  int nQ; // numer of aux-basis
624  int nQ_ref; // numer of aux-basis for DF_BASIS_SCF
625  int nQ_cd; // numer of aux-basis functions for LDL
626  int nso2_; // nso * nso
627  int naocc2AA; // # of active OO pairs
628  int naocc2AB; // # of active OO pairs
629  int naocc2BB; // # of active OO pairs
630  int navir2AA; // # of active VV pairs
631  int navir2AB; // # of active VV pairs
632  int navir2BB; // # of active VV pairs
633  int navoAA; // # of active VO pairs
634  int navoAB; // # of active VO pairs
635  int navoBA; // # of active VO pairs
636  int navoBB; // # of active VO pairs
637  int nvoAA; // # of all VO pairs
638  int nvoAB; // # of all VO pairs
639  int nvoBA; // # of all VO pairs
640  int nvoBB; // # of all VO pairs
641  int nocc2AA; // # of all OO pairs
642  int nocc2AB; // # of all OO pairs
643  int nocc2BB; // # of all OO pairs
644  int nvir2AA; // # of all VV pairs
645  int nvir2AB; // # of all VV pairs
646  int nvir2BB; // # of all VV pairs
647  int nidpA; // # of alpha independent pairs
648  int nidpB; // # of beta independent pairs
649  int nidp;
650  int nidp_tot;
653  int nvar;
655 
658  int multp;
659  int charge;
660  int print_;
661  int conver;
665  int num_vecs; // Number of vectors used in diis (diis order)
666  int do_diis_;
667  int itr_diis;
668  int itr_occ;
669  int itr_pcg;
670  int time4grad; // If 0 it is not the time for grad, if 1 it is the time for grad
671  int cc_maxdiis_; // MAX Number of vectors used in CC diis
672  int cc_mindiis_; // MIN Number of vectors used in CC diis
673  int trans_ab; // 0 means do not transform, 1 means do transform B(Q, ab)
674  int mo_optimized; // 0 means MOs are not optimized, 1 means Mos are optimized
675  int orbs_already_opt; // 0 false, 1 true
676  int orbs_already_sc; // 0 false, 1 true
678 
680  double memory_mb;
681  double cost_ampAA; // Mem required for the amplitudes
682  double cost_ampBB; // Mem required for the amplitudes
683  double cost_ampAB; // Mem required for the amplitudes
684  double cost_amp; // Mem required for the amplitudes
685  double cost_df; // Mem required for the df integrals
686  double cost_3amp;
687  double cost_4amp;
688  double cost_5amp;
689  double cost_ppl_hm; // Mem req. for high mem evaluation of 4-virtuals exchange term
690  double cost_triples_iabc; // Mem req. for high mem evaluation of (ia|bc) used in (T)
691 
692  // Common
693  double Enuc;
694  double Eelec;
695  double Escf;
696  double Eref;
697  double Etotal;
698  double Emp2;
699  double Emp2_t1;
700  double Emp2BB;
701  double Emp2AA;
702  double Emp2AB;
703  double Emp2L;
704  double Emp2L_old;
705  double Ecorr;
706  double EcorrL;
707  double EccL;
708  double Ecc_rdm;
709  double Escsmp2;
710  double Escsmp2BB;
711  double Escsmp2AA;
712  double Escsmp2AB;
713  double Esosmp2AB;
714  double Esosmp2;
715  double Escsnmp2;
716  double Escsnmp2AA;
717  double Escsnmp2BB;
718  double Escsnmp2AB;
719  double DE;
720  double cutoff;
721  double int_cutoff_;
722  double tol_Eod;
723  double tol_grad;
724  double tol_t2;
725  double tol_pcg;
726  double tol_ldl;
727  double step_max;
728  double mograd_max;
736  double os_scale;
737  double ss_scale;
738  double sos_scale;
739  double sos_scale2;
740  double e3_scale;
741  double rms_t2;
742  double rms_t2AA;
743  double rms_t2AB;
744  double rms_t2BB;
745  double rms_l2;
746  double mu_ls;
747  double sc_ls;
748  double rms_wog;
749  double rms_wogA;
750  double rms_wogB;
751  double rms_kappa;
752  double rms_kappaA;
753  double rms_kappaB;
754  double msd_oo_scale;
755  double reg_param;
756  double s2_resp;
757  double s2_proj;
758  double s2_lag;
759  double s2_ref;
760 
761  // OMP3
762  double Emp3;
763  double Emp3BB;
764  double Emp3AA;
765  double Emp3AB;
766  double Emp3L;
767  double Emp3L_old;
768  double Escsmp3BB;
769  double Escsmp3AA;
770  double Escsmp3AB;
771  double Escsmp3;
772  double Esosmp3AB;
773  double Esosmp3;
774 
775  // OLCCD
776  double Elccd;
777  double Elccd_old;
778  double ElccdAA;
779  double ElccdBB;
780  double ElccdAB;
781  double ElccdL;
782  double ElccdL_old;
783 
784  // CCSD
785  double Eccsd;
786  double Eccsd_old;
787  double EccsdAA;
788  double EccsdBB;
789  double EccsdAB;
790  double rms_t1;
791  double rms_t1A;
792  double rms_t1B;
793  double EccsdL_old;
794  double EccsdL;
795  double EccsdLAA;
796  double EccsdLBB;
797  double EccsdLAB;
798  double Eccsd_t;
799  double E_t;
800  double Eccsd_at;
801  double E_at;
802 
803  // CCD
804  double Eccd;
805  double Eccd_old;
806  double EccdAA;
807  double EccdBB;
808  double EccdAB;
809  double EccdL_old;
810  double EccdL;
811  double EccdLAA;
812  double EccdLBB;
813  double EccdLAB;
814 
815  string wfn;
816  string reference;
817  string reference_;
818  string jobtype;
819  string dertype;
820  string basis;
821  string level_shift;
822  string lineq;
823  string orth_type;
824  string natorb;
825  string semicanonic;
826  string opt_method;
827  string hess_type;
829  string do_scs; // Spin-Component-Scaling
830  string do_sos; // Spin-Opposite-Scaling
831  string scs_type_;
832  string sos_type_;
833  string wfn_type_;
836  string ekt_ip_;
837  string orb_opt_;
841  string do_cd;
843  string freeze_core_;
844  string oeprop_;
845  string comput_s2_;
847  string guess_type_;
848  string qchf_;
849  string cc_lambda_;
850  string Wabef_type_;
852 
854  bool t2_incore;
855  bool do_ppl_hm;
857 
858  double **C_pitzerA;
859  double **C_pitzerB;
860  double **J_mhalf;
861 
862  // Common
863  SharedTensor2d CmoA; // C(mu, p)
864  SharedTensor2d CmoB; // C(mu, p)
865  SharedTensor2d Cmo_refA; // Reference (initial) MOs
866  SharedTensor2d Cmo_refB; // Reference (initial) MOs
867  SharedTensor2d CaoccA; // C(mu, i) active
868  SharedTensor2d CaoccB; // C(mu, i) active
869  SharedTensor2d CavirA; // C(mu, a) active
870  SharedTensor2d CavirB; // C(mu, a) active
871  SharedTensor2d CoccA; // C(mu, i) all
872  SharedTensor2d CoccB; // C(mu, i) all
873  SharedTensor2d CvirA; // C(mu, a) all
874  SharedTensor2d CvirB; // C(mu, a) all
895  SharedTensor2d FooA; // Fock OO block
896  SharedTensor2d FooB; // Fock oo block
897  SharedTensor2d FovA; // Fock OV block
898  SharedTensor2d FovB; // Fock ov block
899  SharedTensor2d FvoA; // Fock VO block
900  SharedTensor2d FvoB; // Fock vo block
901  SharedTensor2d FvvA; // Fock VV block
902  SharedTensor2d FvvB; // Fock vv block
909 
910  // DF Integrals
911  SharedTensor2d Jmhalf; // J Metric DF_BASIS_CC (RI)
912  SharedTensor2d bQso; // b(Q|mu nu) from DF_BASIS_CC (RI)
913  SharedTensor2d bQnoA; // b(Q|mu i)
914  SharedTensor2d bQnoB; // b(Q|mu i)
915  SharedTensor2d bQnvA; // b(Q|mu a)
916  SharedTensor2d bQnvB; // b(Q|mu a)
917  SharedTensor2d bQooA; // b(Q|i j) : all
918  SharedTensor2d bQooB; // b(Q|i j) : all
919  SharedTensor2d bQovA; // b(Q|i a) : all
920  SharedTensor2d bQovB; // b(Q|i a) : all
921  SharedTensor2d bQvvA; // b(Q|a b) : all
922  SharedTensor2d bQvvB; // b(Q|a b) : all
923  SharedTensor2d bQijA; // b(Q|i j) : active
924  SharedTensor2d bQijB; // b(Q|i j) : active
925  SharedTensor2d bQiaA; // b(Q|i a) : active
926  SharedTensor2d bQiaB; // b(Q|i a) : active
927  SharedTensor2d bQabA; // b(Q|a b) : active
928  SharedTensor2d bQabB; // b(Q|a b) : active
929 
930  SharedTensor2d cQso; // c(Q|mu nu) from DF_BASIS_CC (RI)
931  SharedTensor2d cQnoA; // c(Q|mu i)
932  SharedTensor2d cQnoB; // c(Q|mu i)
933  SharedTensor2d cQnvA; // c(Q|mu a)
934  SharedTensor2d cQnvB; // c(Q|mu a)
935  SharedTensor2d cQooA; // c(Q|i j) : all
936  SharedTensor2d cQooB; // c(Q|i j) : all
937  SharedTensor2d cQovA; // c(Q|i a) : all
938  SharedTensor2d cQovB; // c(Q|i a) : all
939  SharedTensor2d cQvvA; // c(Q|a b) : all
940  SharedTensor2d cQvvB; // c(Q|a b) : all
941  SharedTensor2d cQijA; // c(Q|i j) : active
942  SharedTensor2d cQijB; // c(Q|i j) : active
943  SharedTensor2d cQiaA; // c(Q|i a) : active
944  SharedTensor2d cQiaB; // c(Q|i a) : active
945  SharedTensor2d cQabA; // c(Q|a b) : active
946  SharedTensor2d cQabB; // c(Q|a b) : active
947 
948  // DF OPDM
955  SharedTensor2d G1c; // Correlation part of OPDM
956  SharedTensor2d G1; // Full OPDM (MO)
957  SharedTensor2d G1ao; // Full OPDM (AO)
970  SharedTensor2d G1cA; // Correlation part of OPDM
971  SharedTensor2d G1cB; // Correlation part of OPDM
972  SharedTensor2d G1A; // Full OPDM
973  SharedTensor2d G1B; // Full OPDM
986 
987  // DF TPDM
995  SharedTensor2d G2c; // Correlation part of TPDM
1010  SharedTensor2d G2cA; // Correlation part of TPDM
1011  SharedTensor2d G2cB; // Correlation part of TPDM
1012  SharedTensor1d Jc; // Correlation Coulomb matrix
1018 
1019  // DF GFM
1020  SharedTensor2d GF; // Full GFM (MO)
1021  SharedTensor2d GFao; // Full GFM (AO)
1022  SharedTensor2d GFA; // Full GFM
1023  SharedTensor2d GFB; // Full GFM
1036 
1037  SharedTensor2d GFtvv; // Complement of GFM
1038  SharedTensor2d GFtvvA; // Complement of GFM
1039  SharedTensor2d GFtvvB; // Complement of GFM
1040 
1041  // MO gradient and Hessian
1042  SharedTensor2d Worb; // MO gradient matrix
1045  SharedTensor2d Aorb; // MO Hessian matrix
1058  SharedTensor2d ZvoA; // Zvector in matrix form
1059  SharedTensor2d ZvoB; // Zvector in matrix form
1060  SharedTensor2d ZovA; // Transpose of Zvector in matrix form
1061  SharedTensor2d ZovB; // Transpose of Zvector in matrix form
1062  SharedTensor2d ZklA; // AOCC-FC Zvector in matrix form
1063  SharedTensor2d ZklB; // AOCC-FC Zvector in matrix form
1064  SharedTensor2d ZlkA; // FC-AOCC Zvector in matrix form
1065  SharedTensor2d ZlkB; // FC-AOCC Zvector in matrix form
1066  SharedTensor2d WvoA; // Effective MO gradient VO block
1067  SharedTensor2d WvoB; // Effective MO gradient VO block
1068 
1069  // Orbital rotations
1070  SharedTensor2d UorbA; // MO rotation matrix: wrt reference MOs
1072  SharedTensor2d KorbA; // K matrix: wrt reference MOs
1076 
1077  // MO rotation vectors
1078  SharedTensor1d wog; // MO gradient vector
1079  SharedTensor1d wogA; // MO gradient vector
1081  SharedTensor1d wog_intA; // Interpolated MO gradient vector
1083  SharedTensor1d kappa; // where kappa = kappaA + kappaB
1084  SharedTensor1d kappaA; // vector of orb rot parameters: wrt previous MOS
1086  SharedTensor1d kappa_barA; // vector of orb rot parameters: wrt reference MOS
1096  SharedTensor1d Wvo_vecA; // Effective MO gradient vector VO block
1097 
1098  // PCG intermediates
1129 
1130  // Independent pairs
1135 
1136  // Diis
1141 
1142  // SO basis
1143  SharedTensor2d gQso; // Gamma(Q|mu nu): 3-index TPDM
1144  SharedTensor2d gQso_ref; // Gamma(Q|mu nu): 3-index TPDM
1145  SharedTensor2d gQoo; // Gamma(Q|i i): 3-index TPDM
1146  SharedTensor2d gQoo_ref; // Gamma(Q|i i): 3-index TPDM
1147  SharedTensor2d gQon_ref; // Gamma(Q|i nu): 3-index TPDM
1148  SharedTensor2d Gaux; // Gamma(P,Q): 2-index TPDM
1149  SharedTensor2d Gaux_ref; // Gamma(P,Q): 2-index TPDM
1150  SharedTensor2d dQso; // D(Q|mu nu): 3-index OPDM for REF WFN
1151 
1152  // Amplitudes
1153  SharedTensor2d t2_1; // T_ij^ab(1)
1154  SharedTensor2d t2p_1; // T'(ia,jb) = T_ij^ab(1)
1155  SharedTensor2d u2_1; // 2*T_ij^ab(1) - T_ji^ab(1)
1156  SharedTensor2d u2p_1; // U'(ia,jb) = 2*T_ij^ab(1) - T_ji^ab(1)
1157  SharedTensor2d t2p_1new; // T'(ia,jb) = T_ij^ab(1)
1158  SharedTensor2d t2; // T_ij^ab
1159  SharedTensor2d t2new; // T_ij^ab
1160  SharedTensor2d l2; // L_ij^ab
1161  SharedTensor2d l2new; // L_ij^ab
1162 
1163  SharedTensor2d t2_1AA; // T_ij^ab(1)
1164  SharedTensor2d t2_1AB; // T_ij^ab(1)
1165  SharedTensor2d t2_1BB; // T_ij^ab(1)
1166  SharedTensor2d t2_1newAA; // T_ij^ab(1)
1167  SharedTensor2d t2_1newAB; // T_ij^ab(1)
1168  SharedTensor2d t2_1newBB; // T_ij^ab(1)
1169 
1170  SharedTensor2d t1A; // T_i^a(1)
1171  SharedTensor2d t1B; // T_i^a(1)
1172  SharedTensor2d t1newA; // T_i^a(1)
1173  SharedTensor2d t1newB; // T_i^a(1)
1176  SharedTensor2d l1A; // T_i^a(1)
1177  SharedTensor2d l1B; // T_i^a(1)
1178  SharedTensor2d l1newA; // T_i^a(1)
1179  SharedTensor2d l1newB; // T_i^a(1)
1183 
1194 
1195  // Intermediates
1197 
1198  // Conventional integrals for the DF_BASIS_CC
1199  SharedTensor2d JijklAA; // (ij|kl) (active)
1200  SharedTensor2d JijklAB; // (ij|kl) (active)
1201  SharedTensor2d JijklBB; // (ij|kl) (active)
1202  SharedTensor2d JijkaAA; // (ij|ka) (active)
1203  SharedTensor2d JijkaAB; // (ij|ka) (active)
1204  SharedTensor2d JijkaBB; // (ij|ka) (active)
1205  SharedTensor2d JijabAA; // (ij|ab) (active)
1206  SharedTensor2d JijabAB; // (ij|ab) (active)
1207  SharedTensor2d JijabBB; // (ij|ab) (active)
1208  SharedTensor2d JiajbAA; // (ia|jb) (active)
1209  SharedTensor2d JiajbAB; // (ia|jb) (active)
1210  SharedTensor2d JiajbBB; // (ia|jb) (active)
1211  SharedTensor2d JiajkAB; // (ka|ij) (active)
1212  SharedTensor2d JabijAB; // (ab|ij) (active)
1213 
1214  SharedTensor2d JooooAA; // (ij|kl) (all)
1215  SharedTensor2d JooooAB; // (ij|kl) (all)
1216  SharedTensor2d JooooBB; // (ij|kl) (all)
1217  SharedTensor2d JooovAA; // (ij|ka) (all)
1218  SharedTensor2d JooovAB; // (ij|ka) (all)
1219  SharedTensor2d JooovBB; // (ij|ka) (all)
1220  SharedTensor2d JoovvAA; // (ij|ab) (all)
1221  SharedTensor2d JoovvAB; // (ij|ab) (all)
1222  SharedTensor2d JoovvBB; // (ij|ab) (all)
1223  SharedTensor2d JovovAA; // (ia|jb) (all)
1224  SharedTensor2d JovovBB; // (ia|jb) (all)
1225  SharedTensor2d JovovAB; // (ia|jb) (all)
1226  SharedTensor2d JovooAB; // (ka|ij) (all)
1227  SharedTensor2d JvvooAB; // (ab|ij) (all)
1228 
1229  SharedTensor2d IijklAA; // <ij|kl> (active)
1230  SharedTensor2d IijklAB; // <ij|kl> (active)
1231  SharedTensor2d IijklBB; // <ij|kl> (active)
1232  SharedTensor2d IijkaAA; // <ij|ka> (active)
1233  SharedTensor2d IijkaAB; // <ij|ka> (active)
1234  SharedTensor2d IijkaBB; // <ij|ka> (active)
1235  SharedTensor2d IijabAA; // <ij|ab> (active)
1236  SharedTensor2d IijabAB; // <ij|ab> (active)
1237  SharedTensor2d IijabBB; // <ij|ab> (active)
1238  SharedTensor2d IiajbAA; // <ia|jb> (active)
1239  SharedTensor2d IiajbAB; // <ia|jb> (active)
1240  SharedTensor2d IiajbBB; // <ia|jb> (active)
1241  SharedTensor2d IijakAB; // <ij|ak> (active)
1242  SharedTensor2d IaibjAB; // <ai|bj> (active)
1243 
1244  SharedTensor2d IooooAA; // <ij|kl> (all)
1245  SharedTensor2d IooooAB; // <ij|kl> (all)
1246  SharedTensor2d IooooBB; // <ij|kl> (all)
1247  SharedTensor2d IooovAA; // <ij|ka> (all)
1248  SharedTensor2d IooovAB; // <ij|ka> (all)
1249  SharedTensor2d IooovBB; // <ij|ka> (all)
1250  SharedTensor2d IoovvAA; // <ij|ab> (all)
1251  SharedTensor2d IoovvAB; // <ij|ab> (all)
1252  SharedTensor2d IoovvBB; // <ij|ab> (all)
1253  SharedTensor2d IovovAA; // <ia|jb> (all)
1254  SharedTensor2d IovovAB; // <ia|jb> (all)
1255  SharedTensor2d IovovBB; // <ia|jb> (all)
1256  SharedTensor2d IoovoAB; // <ij|ak> (all)
1257  SharedTensor2d IvovoAB; // <ai|bj> (all)
1258 
1259  SharedTensor2d AIijklAA; // <ij||kl> (active)
1260  SharedTensor2d AIijklBB; // <ij||kl> (active)
1261  SharedTensor2d AIijkaAA; // <ij||ka> (active)
1262  SharedTensor2d AIijkaBB; // <ij||ka> (active)
1263  SharedTensor2d AIijabAA; // <ij||ab> (active)
1264  SharedTensor2d AIijabBB; // <ij||ab> (active)
1265  SharedTensor2d AIiajbAA; // <ia||jb> (active)
1266  SharedTensor2d AIiajbBB; // <ia||jb> (active)
1267 
1268  SharedTensor2d AIooooAA; // <ij||kl> (all)
1269  SharedTensor2d AIooooBB; // <ij||kl> (all)
1270  SharedTensor2d AIooovAA; // <ij||ka> (all)
1271  SharedTensor2d AIooovBB; // <ij||ka> (all)
1272  SharedTensor2d AIoovvAA; // <ij||ab> (all)
1273  SharedTensor2d AIoovvBB; // <ij||ab> (all)
1274  SharedTensor2d AIovovAA; // <ia||jb> (all)
1275  SharedTensor2d AIovovBB; // <ia||jb> (all)
1276 
1277  // 1D-Tensors
1280 
1281  // Pair indices
1282  SharedTensor2i so_idx; // Pair index for active SO
1283  SharedTensor2i ij_idxAA; // Pair index for active OO
1284  SharedTensor2i ij_idxAB; // Pair index for active OO
1285  SharedTensor2i ij_idxBA; // Pair index for active OO
1286  SharedTensor2i ij_idxBB; // Pair index for active OO
1287  SharedTensor2i ia_idxAA; // Pair index for active OV
1288  SharedTensor2i ia_idxAB; // Pair index for active OV
1289  SharedTensor2i ia_idxBA; // Pair index for active OV
1290  SharedTensor2i ia_idxBB; // Pair index for active OV
1291  SharedTensor2i ai_idxAA; // Pair index for active VO
1292  SharedTensor2i ai_idxAB; // Pair index for active VO
1293  SharedTensor2i ai_idxBA; // Pair index for active VO
1294  SharedTensor2i ai_idxBB; // Pair index for active VO
1295  SharedTensor2i ab_idxAA; // Pair index for active VV
1296  SharedTensor2i ab_idxAB; // Pair index for active VV
1297  SharedTensor2i ab_idxBA; // Pair index for active VV
1298  SharedTensor2i ab_idxBB; // Pair index for active VV
1299 
1300  SharedTensor2i oo_idxAA; // Pair index for all OO
1301  SharedTensor2i oo_idxAB; // Pair index for all OO
1302  SharedTensor2i oo_idxBB; // Pair index for all OO
1303  SharedTensor2i ov_idxAA; // Pair index for all OV
1304  SharedTensor2i ov_idxAB; // Pair index for all OV
1305  SharedTensor2i ov_idxBB; // Pair index for all OV
1306  SharedTensor2i vo_idxAA; // Pair index for all VO
1307  SharedTensor2i vo_idxAB; // Pair index for all VO
1308  SharedTensor2i vo_idxBB; // Pair index for all VO
1309  SharedTensor2i vv_idxAA; // Pair index for all VV
1310  SharedTensor2i vv_idxAB; // Pair index for all VV
1311  SharedTensor2i vv_idxBB; // Pair index for all VV
1312 
1317  SharedMatrix bQnn; // b(Q|mu nu)
1319 
1320 };
1321 
1322 } }
1323 
1324 #endif // dfocc_h
1325 
std::shared_ptr< DIISManager > ccsdDiisManager
Definition: dfocc.h:582
SharedTensor2d FtabA
Definition: dfocc.h:1192
double mograd_max
Definition: dfocc.h:728
double rms_wog
Definition: dfocc.h:748
SharedTensor2d cQabB
Definition: dfocc.h:946
SharedTensor2i ab_idxAB
Definition: dfocc.h:1296
SharedTensor2d FiaA
Definition: dfocc.h:1188
string triples_iabc_type_
Definition: dfocc.h:851
string orth_type
Definition: dfocc.h:823
SharedTensor2d GFooA
Definition: dfocc.h:1028
SharedTensor2d G2c_oo
Definition: dfocc.h:991
SharedTensor2i ia_idxBB
Definition: dfocc.h:1290
void title(void)
Definition: ccdensity.cc:647
SharedTensor2d AIoovvBB
Definition: dfocc.h:1273
SharedTensor2d cQooB
Definition: dfocc.h:936
SharedTensor2d GFtvv
Definition: dfocc.h:1037
int mo_maxiter
Definition: dfocc.h:663
int ntri_anti_abAA
Definition: dfocc.h:621
SharedTensor2d IijkaAA
Definition: dfocc.h:1232
string reference
Definition: dfocc.h:816
int nQ
Definition: dfocc.h:623
SharedTensor2d IooooAA
Definition: dfocc.h:1244
SharedTensor2d AorbBB
Definition: dfocc.h:1048
SharedTensor1d dr_pcgA
Definition: dfocc.h:1123
int * U
Definition: stringlist.cc:65
SharedTensor2d AIiajbBB
Definition: dfocc.h:1266
string wfn
Definition: dfocc.h:815
SharedTensor2d JijkaAB
Definition: dfocc.h:1203
SharedTensor2d IoovoAB
Definition: dfocc.h:1256
SharedTensor1d r_pcg_new
Definition: dfocc.h:1116
SharedTensor2d CmoB
Definition: dfocc.h:864
SharedTensor2d G1ao
Definition: dfocc.h:957
SharedTensor2d AIijkaBB
Definition: dfocc.h:1262
int dimtei
Definition: dfocc.h:612
SharedTensor2d G1c_vvB
Definition: dfocc.h:969
SharedTensor2d cQvvB
Definition: dfocc.h:940
SharedTensor2d FvoB
Definition: dfocc.h:900
int nao
Definition: dfocc.h:594
double Eccd_old
Definition: dfocc.h:805
SharedTensor2d GFovA
Definition: dfocc.h:1030
SharedTensor2d cQnoB
Definition: dfocc.h:932
int ntri
Definition: dfocc.h:613
SharedTensor2d GtijA
Definition: dfocc.h:982
SharedMatrix Vso_
Definition: dfocc.h:1314
SharedTensor2d JooooAA
Definition: dfocc.h:1214
SharedTensor2d dQso
Definition: dfocc.h:1150
SharedTensor1d dr_pcg
Definition: dfocc.h:1125
SharedTensor2d G1c_vo
Definition: dfocc.h:953
double Emp2L_old
Definition: dfocc.h:704
SharedTensor2d G2c_iaB
Definition: dfocc.h:999
SharedTensor2d IijklAA
Definition: dfocc.h:1229
SharedTensor2d JijabAB
Definition: dfocc.h:1206
SharedTensor2d ZklA
Definition: dfocc.h:1062
double rms_t2AB
Definition: dfocc.h:743
std::shared_ptr< Tensor2i > SharedTensor2i
Definition: tensors.h:56
int ntri_so
Definition: dfocc.h:614
int navir2AB
Definition: dfocc.h:631
double rms_wogB
Definition: dfocc.h:750
SharedTensor2d l1A
Definition: dfocc.h:1176
SharedTensor2d t2p_1new
Definition: dfocc.h:1157
SharedVector e_orbA
Definition: dfocc.h:1318
int noccA
Definition: dfocc.h:598
int multp
Definition: dfocc.h:658
SharedTensor2d IiajbBB
Definition: dfocc.h:1240
SharedTensor2d IooooAB
Definition: dfocc.h:1245
SharedTensor2d Aaijk
Definition: dfocc.h:1050
int orbs_already_sc
Definition: dfocc.h:676
double cost_ampAA
Definition: dfocc.h:681
double Escsnmp2AA
Definition: dfocc.h:716
SharedTensor2d cQijA
Definition: dfocc.h:941
SharedTensor2d JovovAA
Definition: dfocc.h:1223
SharedTensor2d Cmo_refB
Definition: dfocc.h:866
SharedTensor1d g1Qp
Definition: dfocc.h:1015
double rms_t2AA
Definition: dfocc.h:742
string do_scs
Definition: dfocc.h:829
double os_scale
Definition: dfocc.h:736
double E_at
Definition: dfocc.h:801
SharedTensor2d t2_1BB
Definition: dfocc.h:1165
int nvirA
Definition: dfocc.h:600
double EccdL_old
Definition: dfocc.h:809
SharedTensor1d zvec_new
Definition: dfocc.h:1095
SharedTensor2d CavirB
Definition: dfocc.h:870
SharedTensor2d IijkaBB
Definition: dfocc.h:1234
Definition: dfocc.h:44
SharedTensor1d g1Qc
Definition: dfocc.h:1014
std::shared_ptr< DIISManager > ccsdDiisManagerAA
Definition: dfocc.h:583
double rms_wogA
Definition: dfocc.h:749
double rms_t2
Definition: dfocc.h:741
int idp_returnA
Definition: dfocc.h:651
SharedTensor1d sigma_pcgA
Definition: dfocc.h:1108
SharedTensor2d t1B
Definition: dfocc.h:1171
SharedTensor2i ij_idxBA
Definition: dfocc.h:1285
SharedTensor2d KorbA
Definition: dfocc.h:1072
SharedTensor1d zvector
Definition: dfocc.h:1090
SharedTensor2d G1c
Definition: dfocc.h:955
int namo
Definition: dfocc.h:604
SharedTensor2d IijabAA
Definition: dfocc.h:1235
double biggest_kappaA
Definition: dfocc.h:733
int navoBB
Definition: dfocc.h:636
string occ_orb_energy
Definition: dfocc.h:828
SharedTensor2d IovovAA
Definition: dfocc.h:1253
SharedTensor2d t2
Definition: dfocc.h:1158
SharedTensor2d CvirB
Definition: dfocc.h:874
SharedTensor2i oo_idxBB
Definition: dfocc.h:1302
SharedTensor2d JijabBB
Definition: dfocc.h:1207
int idp_returnB
Definition: dfocc.h:652
SharedTensor2d FsoB
Definition: dfocc.h:884
SharedTensor2d u2p_1
Definition: dfocc.h:1156
SharedTensor1d kappa_barB
Definition: dfocc.h:1087
double EccsdBB
Definition: dfocc.h:788
SharedTensor2d WvoB
Definition: dfocc.h:1067
double df[MAX_DF]
Definition: wavefunction.cc:61
SharedTensor2d IooooBB
Definition: dfocc.h:1246
SharedTensor2d GFB
Definition: dfocc.h:1023
double EccdAB
Definition: dfocc.h:808
SharedTensor2d IooovAB
Definition: dfocc.h:1248
double ** C_pitzerA
Definition: dfocc.h:858
SharedTensor1d p_pcgA
Definition: dfocc.h:1105
SharedTensor2d IooovBB
Definition: dfocc.h:1249
SharedTensor2i ov_idxAA
Definition: dfocc.h:1303
SharedTensor1d L1c
Definition: dfocc.h:1175
double tol_grad
Definition: dfocc.h:723
double tol_Eod
Definition: dfocc.h:722
SharedTensor2d CoccA
Definition: dfocc.h:871
SharedTensor2i ai_idxBA
Definition: dfocc.h:1293
SharedTensor2i ij_idxAB
Definition: dfocc.h:1284
SharedTensor2d IijklAB
Definition: dfocc.h:1230
int nvoAA
Definition: dfocc.h:637
SharedTensor2d cQooA
Definition: dfocc.h:935
SharedTensor2d bQabA
Definition: dfocc.h:927
SharedTensor2d JovooAB
Definition: dfocc.h:1226
SharedTensor2d gQoo
Definition: dfocc.h:1145
SharedTensor2d FabB
Definition: dfocc.h:1187
int navoBA
Definition: dfocc.h:635
double Escsmp3BB
Definition: dfocc.h:768
SharedTensor2d vecsB
Definition: dfocc.h:1138
SharedTensor2i ia_idxAA
Definition: dfocc.h:1287
double Emp3BB
Definition: dfocc.h:763
SharedTensor2d JijkaAA
Definition: dfocc.h:1202
SharedTensor2d DsoA
Definition: dfocc.h:882
std::shared_ptr< Tensor1i > SharedTensor1i
Definition: tensors.h:55
double Escsmp3AB
Definition: dfocc.h:770
SharedTensor2d IijkaAB
Definition: dfocc.h:1233
SharedMatrix Tso_
Definition: dfocc.h:1313
int nfrzv
Definition: dfocc.h:610
SharedTensor2d G2c_ovA
Definition: dfocc.h:1004
SharedTensor2d bQso
Definition: dfocc.h:912
SharedTensor2d JiajbAA
Definition: dfocc.h:1208
bool do_ppl_hm
Definition: dfocc.h:855
double Escsmp2BB
Definition: dfocc.h:710
int nso2_
Definition: dfocc.h:626
SharedTensor2d G1c_oo
Definition: dfocc.h:951
double biggest_mogradB
Definition: dfocc.h:731
SharedTensor2d bQovA
Definition: dfocc.h:919
SharedTensor2d errvecsA
Definition: dfocc.h:1139
int naocc2AA
Definition: dfocc.h:627
int nmo
Definition: dfocc.h:593
SharedTensor2d AorbAA
Definition: dfocc.h:1046
SharedTensor2i ab_idxAA
Definition: dfocc.h:1295
SharedTensor1d r_pcg_newB
Definition: dfocc.h:1115
double memory_mb
Definition: dfocc.h:680
int nidp_tot
Definition: dfocc.h:650
int pcg_conver
Definition: dfocc.h:654
int nvoBB
Definition: dfocc.h:640
int ntri_abBB
Definition: dfocc.h:618
SharedTensor1d z_pcgB
Definition: dfocc.h:1103
SharedTensor2d FockB
Definition: dfocc.h:878
SharedTensor2d HmoA
Definition: dfocc.h:875
int natom
Definition: dfocc.h:592
SharedTensor1d p_pcg_new
Definition: dfocc.h:1122
double cost_4amp
Definition: dfocc.h:687
int navoAB
Definition: dfocc.h:634
double Emp3L_old
Definition: dfocc.h:767
SharedTensor2d IaibjAB
Definition: dfocc.h:1242
SharedTensor2d cQiaA
Definition: dfocc.h:943
SharedTensor2d ZlkB
Definition: dfocc.h:1065
double rms_kappaA
Definition: dfocc.h:752
SharedTensor1d sigma_pcgB
Definition: dfocc.h:1109
SharedTensor1d z_pcg_newA
Definition: dfocc.h:1117
SharedTensor2i ij_idxBB
Definition: dfocc.h:1286
double Emp2AB
Definition: dfocc.h:702
SharedTensor2d GFvoA
Definition: dfocc.h:1032
double EccsdLAA
Definition: dfocc.h:795
SharedTensor2d gQso
Definition: dfocc.h:1143
string mp2_amp_type_
Definition: dfocc.h:846
Definition: pointgrp.h:105
double EccdBB
Definition: dfocc.h:807
double rms_kappaB
Definition: dfocc.h:753
SharedTensor2d GtabA
Definition: dfocc.h:984
SharedTensor1d kappa_barA
Definition: dfocc.h:1086
double Emp2AA
Definition: dfocc.h:701
double ElccdAA
Definition: dfocc.h:778
SharedTensor2d cQnvB
Definition: dfocc.h:934
SharedTensor2d t2_1AB
Definition: dfocc.h:1164
double Emp3AB
Definition: dfocc.h:765
SharedTensor1d zvec_newB
Definition: dfocc.h:1094
double msd_oo_scale
Definition: dfocc.h:754
SharedMatrix Hso_
Definition: dfocc.h:1315
int nvoBA
Definition: dfocc.h:639
double EccsdAA
Definition: dfocc.h:787
SharedTensor2d Avo
Definition: dfocc.h:1053
SharedMatrix Sso_
Definition: dfocc.h:1316
int itr_occ
Definition: dfocc.h:668
int exp_int_cutoff
Definition: dfocc.h:657
double Esosmp3AB
Definition: dfocc.h:772
SharedTensor2d vecsA
Definition: dfocc.h:1137
SharedTensor2d Gaux
Definition: dfocc.h:1148
SharedTensor1d p_pcg
Definition: dfocc.h:1107
SharedTensor1d eigooB
Definition: dfocc.h:904
SharedTensor2d G1A
Definition: dfocc.h:972
SharedTensor2d GF
Definition: dfocc.h:1020
SharedTensor2d JooooAB
Definition: dfocc.h:1215
SharedTensor2d t2new
Definition: dfocc.h:1159
double cost_ppl_hm
Definition: dfocc.h:689
SharedTensor2d AIooooAA
Definition: dfocc.h:1268
unsigned long int ULI
Definition: libpsio/config.h:62
std::map< std::string, SharedMatrix > gradients
Definition: dfocc.h:589
int nshell
Definition: dfocc.h:608
SharedTensor2d GFtvvA
Definition: dfocc.h:1038
string reference_
Definition: dfocc.h:817
SharedTensor2d G2c_ooA
Definition: dfocc.h:1002
double EccdLAB
Definition: dfocc.h:813
SharedTensor2d WorbB
Definition: dfocc.h:1044
std::shared_ptr< Tensor2d > SharedTensor2d
Definition: tensors.h:53
int nvir2AB
Definition: dfocc.h:645
int nso
Definition: dfocc.h:597
int nirreps
Definition: dfocc.h:607
SharedTensor2d GFvv
Definition: dfocc.h:1027
int cc_maxiter
Definition: dfocc.h:662
void diis(int iter, int L_irr)
Definition: cclambda/diis.cc:62
double reg_param
Definition: dfocc.h:755
int naoccB
Definition: dfocc.h:603
double Elccd_old
Definition: dfocc.h:777
int npop
Definition: dfocc.h:611
int navir2BB
Definition: dfocc.h:632
SharedTensor1i idpcolB
Definition: dfocc.h:1134
SharedTensor1d zvec_newA
Definition: dfocc.h:1093
SharedTensor2d G1c_voA
Definition: dfocc.h:966
double rms_l2
Definition: dfocc.h:745
int conver
Definition: dfocc.h:661
SharedTensor2d FtabB
Definition: dfocc.h:1193
SharedTensor2d bQabB
Definition: dfocc.h:928
int naocc2BB
Definition: dfocc.h:629
SharedTensor2d FovA
Definition: dfocc.h:897
SharedTensor2d G1
Definition: dfocc.h:956
SharedTensor2d Gaux_ref
Definition: dfocc.h:1149
SharedTensor2d ZvoB
Definition: dfocc.h:1059
SharedTensor2d cQvvA
Definition: dfocc.h:939
int do_diis_
Definition: dfocc.h:666
int * T
Definition: stringlist.cc:65
SharedTensor2d GFvvA
Definition: dfocc.h:1034
int ntri_anti_abBB
Definition: dfocc.h:622
double cost_3amp
Definition: dfocc.h:686
SharedTensor2d l1newB
Definition: dfocc.h:1179
SharedTensor2d Aoo
Definition: dfocc.h:1052
string cc_lambda_
Definition: dfocc.h:849
SharedTensor2d AIooovAA
Definition: dfocc.h:1270
double Emp3L
Definition: dfocc.h:766
double ElccdAB
Definition: dfocc.h:780
int noccB
Definition: dfocc.h:599
SharedTensor2d Aaibj
Definition: dfocc.h:1049
SharedTensor2d bQnvA
Definition: dfocc.h:915
int nocc2AB
Definition: dfocc.h:642
SharedTensor2d GiaA
Definition: dfocc.h:978
SharedTensor1d residualB
Definition: dfocc.h:1127
SharedTensor2d FooA
Definition: dfocc.h:895
SharedTensor2d G2c_iaA
Definition: dfocc.h:998
string comput_s2_
Definition: dfocc.h:845
SharedTensor2d cQnvA
Definition: dfocc.h:933
double biggest_mogradA
Definition: dfocc.h:730
SharedTensor2d t2_1newBB
Definition: dfocc.h:1168
SharedTensor2d G1c_voB
Definition: dfocc.h:967
double Ecc_rdm
Definition: dfocc.h:708
SharedTensor2d Aorb
Definition: dfocc.h:1045
SharedTensor2d JiajbAB
Definition: dfocc.h:1209
SharedTensor2i ai_idxAA
Definition: dfocc.h:1291
SharedTensor2i ia_idxBA
Definition: dfocc.h:1289
double EccdLBB
Definition: dfocc.h:812
SharedTensor2d G2c
Definition: dfocc.h:995
SharedTensor1d r_pcg
Definition: dfocc.h:1101
string jobtype
Definition: dfocc.h:818
double Esosmp2AB
Definition: dfocc.h:713
SharedTensor2d JoovvAB
Definition: dfocc.h:1221
int time4grad
Definition: dfocc.h:670
SharedTensor2d G1cA
Definition: dfocc.h:970
std::shared_ptr< DIISManager > ccsdDiisManagerBB
Definition: dfocc.h:584
double EccsdLAB
Definition: dfocc.h:797
SharedTensor2d AvoA
Definition: dfocc.h:1056
SharedTensor2d GijB
Definition: dfocc.h:975
double Emp2
Definition: dfocc.h:698
SharedTensor2d IijakAB
Definition: dfocc.h:1241
int charge
Definition: dfocc.h:659
SharedTensor2d bQooA
Definition: dfocc.h:917
SharedTensor2d G1c_ab
Definition: dfocc.h:950
double Esosmp2
Definition: dfocc.h:714
SharedTensor2d JijklBB
Definition: dfocc.h:1201
SharedTensor2d G2c_ab
Definition: dfocc.h:990
string orb_resp_solver_
Definition: dfocc.h:834
double Eccsd_at
Definition: dfocc.h:800
SharedTensor2d HvvB
Definition: dfocc.h:894
SharedTensor2d ZlkA
Definition: dfocc.h:1064
SharedTensor2d KorbB
Definition: dfocc.h:1073
SharedTensor2d IijabBB
Definition: dfocc.h:1237
double Escf
Definition: dfocc.h:695
double cost_amp
Definition: dfocc.h:684
SharedTensor2d WvoA
Definition: dfocc.h:1066
SharedTensor2d bQiaA
Definition: dfocc.h:925
SharedTensor2d G1c_ijA
Definition: dfocc.h:958
SharedTensor1d p_pcgB
Definition: dfocc.h:1106
SharedTensor2d G2c_ij
Definition: dfocc.h:988
int nincore_amp
Definition: dfocc.h:677
SharedTensor2d G1c_vvA
Definition: dfocc.h:968
std::shared_ptr< Tensor1d > SharedTensor1d
Definition: tensors.h:50
SharedTensor1d kappa_newB
Definition: dfocc.h:1089
double Elccd
Definition: dfocc.h:776
int naocc2AB
Definition: dfocc.h:628
double E_t
Definition: dfocc.h:799
SharedTensor2d FsoA
Definition: dfocc.h:883
SharedTensor2d G2c_ijA
Definition: dfocc.h:996
string guess_type_
Definition: dfocc.h:847
SharedTensor1d g1Qt2
Definition: dfocc.h:1017
SharedTensor2d cQso
Definition: dfocc.h:930
double mu_ls
Definition: dfocc.h:746
int nvir2BB
Definition: dfocc.h:646
SharedTensor2d UorbB
Definition: dfocc.h:1071
std::shared_ptr< DIISManager > ccsdDiisManagerAB
Definition: dfocc.h:585
SharedTensor2d JoovvBB
Definition: dfocc.h:1222
SharedTensor2d AooA
Definition: dfocc.h:1054
SharedTensor1d Wvo_vecA
Definition: dfocc.h:1096
SharedTensor2i vo_idxAA
Definition: dfocc.h:1306
SharedTensor1d dQ
Definition: dfocc.h:1279
SharedTensor2i vo_idxAB
Definition: dfocc.h:1307
int exp_cutoff
Definition: dfocc.h:656
SharedTensor2d CaoccA
Definition: dfocc.h:867
SharedTensor2d cQiaB
Definition: dfocc.h:944
int itr_pcg
Definition: dfocc.h:669
SharedTensor1d g1Q
Definition: dfocc.h:1013
SharedTensor2i vo_idxBB
Definition: dfocc.h:1308
SharedTensor2d Dso
Definition: dfocc.h:881
int navir2AA
Definition: dfocc.h:630
SharedTensor1d DQvecA
Definition: dfocc.h:1278
SharedTensor2i ov_idxAB
Definition: dfocc.h:1304
double e3_scale
Definition: dfocc.h:740
bool df_ints_incore
Definition: dfocc.h:853
SharedTensor2d GFvoB
Definition: dfocc.h:1033
double Eelec
Definition: dfocc.h:694
SharedTensor2d l2
Definition: dfocc.h:1160
SharedTensor2d t2_1newAB
Definition: dfocc.h:1167
SharedTensor1d kappaA
Definition: dfocc.h:1084
SharedTensor2i ai_idxBB
Definition: dfocc.h:1294
double Escsmp3AA
Definition: dfocc.h:769
double Emp2L
Definition: dfocc.h:703
double EccdLAA
Definition: dfocc.h:811
int orbs_already_opt
Definition: dfocc.h:675
SharedTensor1d wog
Definition: dfocc.h:1078
SharedTensor2d t2_1newAA
Definition: dfocc.h:1166
int ntri_anti_ijBB
Definition: dfocc.h:620
double sc_ls
Definition: dfocc.h:747
SharedTensor2i ov_idxBB
Definition: dfocc.h:1305
string semicanonic
Definition: dfocc.h:825
string read_scf_3index
Definition: dfocc.h:842
SharedTensor2d ZklB
Definition: dfocc.h:1063
SharedTensor2d IovovAB
Definition: dfocc.h:1254
SharedTensor2d Cmo_refA
Definition: dfocc.h:865
SharedTensor1d z_pcgA
Definition: dfocc.h:1102
int ntri_ijBB
Definition: dfocc.h:616
SharedTensor2d FtijB
Definition: dfocc.h:1191
SharedTensor2d l1B
Definition: dfocc.h:1177
SharedTensor2d FvoA
Definition: dfocc.h:899
double s2_resp
Definition: dfocc.h:756
double cost_ampBB
Definition: dfocc.h:682
SharedTensor2i ia_idxAB
Definition: dfocc.h:1288
SharedTensor1i idprowB
Definition: dfocc.h:1132
SharedTensor2d WorbA
Definition: dfocc.h:1043
SharedTensor2i so_idx
Definition: dfocc.h:1282
SharedTensor2d JijkaBB
Definition: dfocc.h:1204
SharedTensor2d JijklAB
Definition: dfocc.h:1200
SharedTensor2d JooooBB
Definition: dfocc.h:1216
double Eccsd
Definition: dfocc.h:785
SharedTensor2d GFovB
Definition: dfocc.h:1031
string do_cd
Definition: dfocc.h:841
SharedTensor1d z_pcg_newB
Definition: dfocc.h:1118
SharedTensor2d FabA
Definition: dfocc.h:1186
string sos_type_
Definition: dfocc.h:832
int mo_optimized
Definition: dfocc.h:674
SharedTensor2d bQooB
Definition: dfocc.h:918
void get_moinfo(std::shared_ptr< Wavefunction > wfn)
Definition: ccdensity/get_moinfo.cc:60
double EccL
Definition: dfocc.h:707
double EccsdL
Definition: dfocc.h:794
SharedTensor2i ab_idxBA
Definition: dfocc.h:1297
SharedTensor1d T1c
Definition: dfocc.h:1174
double rms_kappa
Definition: dfocc.h:751
SharedTensor2d IijklBB
Definition: dfocc.h:1231
int naoccA
Definition: dfocc.h:602
SharedTensor2d JvvooAB
Definition: dfocc.h:1227
double int_cutoff_
Definition: dfocc.h:721
string scs_type_
Definition: dfocc.h:831
double ElccdL_old
Definition: dfocc.h:782
SharedTensor1d zvectorB
Definition: dfocc.h:1092
SharedTensor2d IijabAB
Definition: dfocc.h:1236
double ElccdL
Definition: dfocc.h:781
SharedTensor2d JijabAA
Definition: dfocc.h:1205
SharedTensor2d t1newA
Definition: dfocc.h:1172
double Emp3
Definition: dfocc.h:762
double sos_scale
Definition: dfocc.h:738
SharedTensor2d FiaB
Definition: dfocc.h:1189
string dertype
Definition: dfocc.h:819
SharedTensor2d GaiB
Definition: dfocc.h:981
SharedTensor1d residualA
Definition: dfocc.h:1126
SharedTensor1d Minv_pcgB
Definition: dfocc.h:1112
double cost_ampAB
Definition: dfocc.h:683
SharedTensor2d FijA
Definition: dfocc.h:1184
SharedTensor2d errvecsB
Definition: dfocc.h:1140
SharedTensor2d GiaB
Definition: dfocc.h:979
SharedTensor2d G2c_ia
Definition: dfocc.h:989
SharedTensor1d r_pcgA
Definition: dfocc.h:1099
int num_vecs
Definition: dfocc.h:665
string regularization
Definition: dfocc.h:840
SharedTensor2d GFao
Definition: dfocc.h:1021
double EccsdLBB
Definition: dfocc.h:796
SharedTensor2d AIijklBB
Definition: dfocc.h:1260
double Etotal
Definition: dfocc.h:697
SharedTensor2d JooovBB
Definition: dfocc.h:1219
SharedTensor2d Hso
Definition: dfocc.h:879
int nidp
Definition: dfocc.h:649
int nidpB
Definition: dfocc.h:648
Definition: liboptions.h:359
int nao_nz
Definition: dfocc.h:595
int ntri_anti_ijAA
Definition: dfocc.h:619
double ElccdBB
Definition: dfocc.h:779
SharedTensor2d IoovvAA
Definition: dfocc.h:1250
SharedTensor2d G2c_ooB
Definition: dfocc.h:1003
SharedTensor2d G2c_ov
Definition: dfocc.h:992
SharedTensor2d AIoovvAA
Definition: dfocc.h:1272
SharedTensor2d ZovB
Definition: dfocc.h:1061
double ** J_mhalf
Definition: dfocc.h:860
SharedTensor2d AIovovBB
Definition: dfocc.h:1275
double tol_pcg
Definition: dfocc.h:725
SharedTensor2d AIijabBB
Definition: dfocc.h:1264
string opt_method
Definition: dfocc.h:826
SharedTensor2d GFvo
Definition: dfocc.h:1026
SharedTensor2d CavirA
Definition: dfocc.h:869
double DE
Definition: dfocc.h:719
int navirB
Definition: dfocc.h:606
SharedTensor1d r_pcgB
Definition: dfocc.h:1100
SharedTensor2i oo_idxAA
Definition: dfocc.h:1300
int nvirB
Definition: dfocc.h:601
SharedTensor2d JovovBB
Definition: dfocc.h:1224
SharedTensor2d G1c_vv
Definition: dfocc.h:954
SharedTensor1d kappa
Definition: dfocc.h:1083
double EccsdL_old
Definition: dfocc.h:793
SharedTensor1d g1Qt
Definition: dfocc.h:1016
SharedTensor2d HvoA
Definition: dfocc.h:891
SharedTensor2d AIijkaAA
Definition: dfocc.h:1261
SharedTensor2d cQovA
Definition: dfocc.h:937
double Enuc
Definition: dfocc.h:693
SharedTensor2d AIiajbAA
Definition: dfocc.h:1265
SharedTensor2d G2c_vv
Definition: dfocc.h:994
SharedTensor2d DQmatA
Definition: dfocc.h:886
SharedTensor2i ab_idxBB
Definition: dfocc.h:1298
SharedTensor1d wog_intA
Definition: dfocc.h:1081
SharedTensor2d GFvvB
Definition: dfocc.h:1035
string do_sos
Definition: dfocc.h:830
SharedTensor2d bQvvB
Definition: dfocc.h:922
SharedTensor1d kappa_newA
Definition: dfocc.h:1088
SharedTensor1i idprowA
Definition: dfocc.h:1131
SharedTensor2d bQiaB
Definition: dfocc.h:926
bool t2_incore
Definition: dfocc.h:854
SharedTensor2d GFoo
Definition: dfocc.h:1024
double biggest_kappa
Definition: dfocc.h:732
double EcorrL
Definition: dfocc.h:706
SharedTensor2d GaiA
Definition: dfocc.h:980
SharedTensor1d wog_intB
Definition: dfocc.h:1082
SharedTensor2d CoccB
Definition: dfocc.h:872
SharedTensor1d dr_pcgB
Definition: dfocc.h:1124
SharedTensor1d eigvvA
Definition: dfocc.h:905
SharedTensor2d bQijA
Definition: dfocc.h:923
int nvir2AA
Definition: dfocc.h:644
SharedTensor2d AorbAB
Definition: dfocc.h:1047
SharedTensor2d GijA
Definition: dfocc.h:974
double biggest_kappaB
Definition: dfocc.h:734
double rms_t2BB
Definition: dfocc.h:744
string natorb
Definition: dfocc.h:824
SharedTensor1d eps_orbA
Definition: dfocc.h:907
double cost_5amp
Definition: dfocc.h:688
SharedTensor2d cQnoA
Definition: dfocc.h:931
string Wabef_type_
Definition: dfocc.h:850
string ekt_ip_
Definition: dfocc.h:836
double tol_t2
Definition: dfocc.h:724
SharedTensor2d G2c_vvA
Definition: dfocc.h:1008
SharedTensor2d GabB
Definition: dfocc.h:977
SharedTensor2d gQon_ref
Definition: dfocc.h:1147
ULI memory
Definition: dfocc.h:679
SharedTensor2d Worb
Definition: dfocc.h:1042
SharedTensor2d JoovvAA
Definition: dfocc.h:1220
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:50
SharedTensor1d kappaB
Definition: dfocc.h:1085
int pcg_maxiter
Definition: dfocc.h:664
SharedTensor2d AIovovAA
Definition: dfocc.h:1274
SharedTensor1d Minv_pcg
Definition: dfocc.h:1113
SharedTensor2d G1c_ij
Definition: dfocc.h:949
SharedTensor2d IvovoAB
Definition: dfocc.h:1257
int trans_ab
Definition: dfocc.h:673
SharedTensor2d JooovAA
Definition: dfocc.h:1217
SharedTensor2d JovovAB
Definition: dfocc.h:1225
SharedTensor2d KsqrA
Definition: dfocc.h:1074
SharedTensor2d GtabB
Definition: dfocc.h:985
double tol_ldl
Definition: dfocc.h:726
SharedTensor2d FooB
Definition: dfocc.h:896
SharedTensor2d GFtvvB
Definition: dfocc.h:1039
SharedTensor2d cQijB
Definition: dfocc.h:942
SharedTensor1d eigvvB
Definition: dfocc.h:906
int nocc2BB
Definition: dfocc.h:643
SharedTensor2d l2new
Definition: dfocc.h:1161
SharedMatrix bQnn
Definition: dfocc.h:1317
double Emp3AA
Definition: dfocc.h:764
SharedTensor2d GFov
Definition: dfocc.h:1025
SharedTensor2d G2cB
Definition: dfocc.h:1011
SharedTensor2d GFooB
Definition: dfocc.h:1029
double EccdAA
Definition: dfocc.h:806
SharedTensor2d JabijAB
Definition: dfocc.h:1212
Simple wavefunction base class.
Definition: wavefunction.h:85
SharedTensor2d bQnvB
Definition: dfocc.h:916
SharedTensor2d AIooooBB
Definition: dfocc.h:1269
double Eccsd_old
Definition: dfocc.h:786
SharedTensor2d JooovAB
Definition: dfocc.h:1218
SharedTensor2d G2c_ovB
Definition: dfocc.h:1005
SharedTensor2d G2c_voA
Definition: dfocc.h:1006
double rms_t1A
Definition: dfocc.h:791
double Escsmp2AB
Definition: dfocc.h:712
int nidpA
Definition: dfocc.h:647
int ntri_abAA
Definition: dfocc.h:617
int nQ_cd
Definition: dfocc.h:625
SharedTensor1d eps_orbB
Definition: dfocc.h:908
SharedTensor1i idpcolA
Definition: dfocc.h:1133
SharedTensor2d G1c_ooB
Definition: dfocc.h:963
SharedTensor2d AIooovBB
Definition: dfocc.h:1271
SharedTensor2d G1c_abA
Definition: dfocc.h:960
double s2_ref
Definition: dfocc.h:759
string lineq
Definition: dfocc.h:822
int print_
Definition: dfocc.h:660
SharedTensor2d ZvoA
Definition: dfocc.h:1058
SharedTensor2d cQovB
Definition: dfocc.h:938
SharedTensor1d wogA
Definition: dfocc.h:1079
SharedTensor2d FvvA
Definition: dfocc.h:901
SharedWavefunction dfoccwave(SharedWavefunction, Options &)
Definition: dfocc/main.cc:35
SharedTensor2d IiajbAB
Definition: dfocc.h:1239
SharedTensor2d FockA
Definition: dfocc.h:877
SharedTensor2d AIijklAA
Definition: dfocc.h:1259
SharedTensor2d Jmhalf
Definition: dfocc.h:911
SharedTensor2d KsqrB
Definition: dfocc.h:1075
SharedTensor2d JiajbBB
Definition: dfocc.h:1210
double lshift_parameter
Definition: dfocc.h:735
SharedTensor2d bQovB
Definition: dfocc.h:920
SharedTensor2d gQoo_ref
Definition: dfocc.h:1146
SharedTensor2d bQijB
Definition: dfocc.h:924
SharedTensor2d HovB
Definition: dfocc.h:890
SharedTensor1d residual
Definition: dfocc.h:1128
SharedTensor2d HovA
Definition: dfocc.h:889
SharedTensor2d Aijkl
Definition: dfocc.h:1051
double Escsnmp2
Definition: dfocc.h:715
SharedTensor2d CvirA
Definition: dfocc.h:873
double cutoff
Definition: dfocc.h:720
double Escsmp2AA
Definition: dfocc.h:711
SharedTensor1d gQt
Definition: dfocc.h:1182
SharedTensor2d G1c_ovA
Definition: dfocc.h:964
double Eccsd_t
Definition: dfocc.h:798
SharedTensor2d t2_1
Definition: dfocc.h:1153
SharedTensor2d HvvA
Definition: dfocc.h:893
double s2_proj
Definition: dfocc.h:757
int navirA
Definition: dfocc.h:605
int nQ_ref
Definition: dfocc.h:624
SharedTensor1d z_pcg
Definition: dfocc.h:1104
double Escsmp3
Definition: dfocc.h:771
SharedTensor1d Jc
Definition: dfocc.h:1012
double biggest_mograd
Definition: dfocc.h:729
SharedTensor1d r_pcg_newA
Definition: dfocc.h:1114
SharedTensor2d l1newA
Definition: dfocc.h:1178
SharedTensor2i vv_idxAA
Definition: dfocc.h:1309
SharedTensor1d Minv_pcgA
Definition: dfocc.h:1111
SharedTensor2d IovovBB
Definition: dfocc.h:1255
SharedTensor2d G2c_vo
Definition: dfocc.h:993
string orb_opt_
Definition: dfocc.h:837
double EccsdAB
Definition: dfocc.h:789
string rotation_blocks
Definition: dfocc.h:838
SharedTensor2d GFA
Definition: dfocc.h:1022
double Eccd
Definition: dfocc.h:804
SharedTensor1d gQ
Definition: dfocc.h:1180
SharedTensor2d FijB
Definition: dfocc.h:1185
SharedTensor2i vv_idxAB
Definition: dfocc.h:1310
SharedTensor2d GtijB
Definition: dfocc.h:983
SharedTensor2d G1c_abB
Definition: dfocc.h:961
double Ecorr
Definition: dfocc.h:705
string wfn_type_
Definition: dfocc.h:833
int cc_mindiis_
Definition: dfocc.h:672
SharedTensor2d HmoB
Definition: dfocc.h:876
double step_max
Definition: dfocc.h:727
std::vector< std::string > gradient_terms
Definition: dfocc.h:590
SharedTensor2d Wso
Definition: dfocc.h:885
SharedTensor1d zvectorA
Definition: dfocc.h:1091
SharedTensor2d FtijA
Definition: dfocc.h:1190
SharedTensor2d IiajbAA
Definition: dfocc.h:1238
SharedTensor2d bQnoA
Definition: dfocc.h:913
double Escsmp2
Definition: dfocc.h:709
int nocc2AA
Definition: dfocc.h:641
string oeprop_
Definition: dfocc.h:844
string level_shift
Definition: dfocc.h:821
double ss_scale
Definition: dfocc.h:737
SharedTensor2d G1c_ijB
Definition: dfocc.h:959
string qchf_
Definition: dfocc.h:848
double rms_t1
Definition: dfocc.h:790
string basis
Definition: dfocc.h:820
SharedTensor2d G2c_abB
Definition: dfocc.h:1001
std::shared_ptr< Wavefunction > SharedWavefunction
Definition: typedefs.h:50
SharedTensor2d bQvvA
Definition: dfocc.h:921
SharedTensor2d G1cB
Definition: dfocc.h:971
SharedTensor2d AvoB
Definition: dfocc.h:1057
SharedTensor1d gQp
Definition: dfocc.h:1181
int ndf_nz
Definition: dfocc.h:596
double Eref
Definition: dfocc.h:696
SharedTensor2d G1c_ov
Definition: dfocc.h:952
bool do_triples_hm
Definition: dfocc.h:856
int nfrzc
Definition: dfocc.h:609
SharedTensor2d FvvB
Definition: dfocc.h:902
double Escsnmp2AB
Definition: dfocc.h:718
string hess_type
Definition: dfocc.h:827
std::shared_ptr< DIISManager > ccsdlDiisManager
Definition: dfocc.h:586
double EccdL
Definition: dfocc.h:810
int itr_diis
Definition: dfocc.h:667
string conv_tei_type
Definition: dfocc.h:839
SharedTensor2d G2cA
Definition: dfocc.h:1010
SharedTensor1d eigooA
Definition: dfocc.h:903
SharedTensor2d gQso_ref
Definition: dfocc.h:1144
SharedTensor2d t2p_1
Definition: dfocc.h:1154
SharedTensor2i ai_idxAB
Definition: dfocc.h:1292
SharedTensor2d HooB
Definition: dfocc.h:888
double Emp2BB
Definition: dfocc.h:700
int cc_maxdiis_
Definition: dfocc.h:671
SharedTensor2d GabA
Definition: dfocc.h:976
string pcg_beta_type_
Definition: dfocc.h:835
SharedTensor2d uQia
Definition: dfocc.h:1196
SharedTensor2d cQabA
Definition: dfocc.h:945
SharedTensor2d G2c_abA
Definition: dfocc.h:1000
SharedTensor2d UorbA
Definition: dfocc.h:1070
SharedTensor2d G1B
Definition: dfocc.h:973
SharedTensor2d t2_1AA
Definition: dfocc.h:1163
SharedTensor1d p_pcg_newB
Definition: dfocc.h:1121
SharedTensor1d wogB
Definition: dfocc.h:1080
double rms_t1B
Definition: dfocc.h:792
SharedTensor2d Sso
Definition: dfocc.h:880
int navoAA
Definition: dfocc.h:633
SharedTensor2i ij_idxAA
Definition: dfocc.h:1283
double Esosmp3
Definition: dfocc.h:773
int ntri_ijAA
Definition: dfocc.h:615
SharedTensor2d bQnoB
Definition: dfocc.h:914
double cost_triples_iabc
Definition: dfocc.h:690
double ** C_pitzerB
Definition: dfocc.h:859
SharedTensor2d G2c_vvB
Definition: dfocc.h:1009
SharedTensor2d AIijabAA
Definition: dfocc.h:1263
SharedTensor2d t1newB
Definition: dfocc.h:1173
SharedTensor2d CaoccB
Definition: dfocc.h:868
double sos_scale2
Definition: dfocc.h:739
SharedTensor2d G1c_ooA
Definition: dfocc.h:962
SharedTensor1d sigma_pcg
Definition: dfocc.h:1110
The DIISManager class handles DIIS extrapolations.
Definition: diismanager.h:45
double cost_df
Definition: dfocc.h:685
SharedTensor1d p_pcg_newA
Definition: dfocc.h:1120
SharedTensor2d HvoB
Definition: dfocc.h:892
std::shared_ptr< Vector > SharedVector
Definition: adc.h:52
SharedTensor2d ZovA
Definition: dfocc.h:1060
SharedTensor2i vv_idxBB
Definition: dfocc.h:1311
SharedTensor2d G2c_voB
Definition: dfocc.h:1007
SharedTensor2d JiajkAB
Definition: dfocc.h:1211
SharedTensor2d u2_1
Definition: dfocc.h:1155
string freeze_core_
Definition: dfocc.h:843
SharedTensor2d AooB
Definition: dfocc.h:1055
int nvoAB
Definition: dfocc.h:638
double Emp2_t1
Definition: dfocc.h:699
SharedTensor2d IooovAA
Definition: dfocc.h:1247
SharedTensor2d G2c_ijB
Definition: dfocc.h:997
SharedTensor1d z_pcg_new
Definition: dfocc.h:1119
double Escsnmp2BB
Definition: dfocc.h:717
SharedTensor2d HooA
Definition: dfocc.h:887
SharedTensor2d G1c_ovB
Definition: dfocc.h:965
SharedTensor2i oo_idxAB
Definition: dfocc.h:1301
int nvar
Definition: dfocc.h:653
double s2_lag
Definition: dfocc.h:758
SharedTensor2d IoovvBB
Definition: dfocc.h:1252
SharedTensor2d JijklAA
Definition: dfocc.h:1199
SharedTensor2d t1A
Definition: dfocc.h:1170
SharedTensor2d CmoA
Definition: dfocc.h:863
SharedTensor2d FovB
Definition: dfocc.h:898
SharedTensor2d IoovvAB
Definition: dfocc.h:1251