Psi4
dfocc.h
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28 
29 #ifndef dfocc_h
30 #define dfocc_h
31 
32 #include "tensors.h"
33 
36 #include "psi4/psifiles.h"
37 
38 namespace psi {
39 
40 class DIISManager;
41 
42 namespace dfoccwave {
43 
44 class DFOCC : public Wavefunction {
45  void common_init();
46 
47  public:
49 
50  virtual ~DFOCC();
51 
52  virtual double compute_energy();
53 
54  protected:
55  void mem_release();
56  void get_moinfo();
57  void title();
58  void title_grad();
59  void lambda_title();
60  void pt_title();
61  void pat_title();
62  void pdm_title();
63  void ref_energy();
64  void mp2_energy();
65  void scs_mp2_energy();
66  void mp2_direct();
67  void t1_1st_sc();
68  void t2_1st_sc();
69  void t2_1st_gen();
70  // void t2_1st_scs_sc();
71  // void t2_1st_scs_gen();
72  void Fint_zero();
73  void fock();
74  void separable_tpdm();
75  void sep_tpdm_cc();
76  // void combine_ref_sep_tpdm();
77  void tpdm_tilde();
78  void back_trans();
79  void tpdm_tilde_cc();
80  void back_trans_cc();
81  void dfgrad();
82  void oei_grad();
83  void tei_grad_ref();
84  void tei_grad_corr();
85  void gfock_oo();
86  void gfock_vo();
87  void gfock_ov();
88  void gfock_vv();
89  void gftilde_vv();
90  void gfock_cc_oo();
91  void gfock_cc_vo();
92  void gfock_cc_ov();
93  void gfock_cc_vv();
94  void idp();
95  void idp2();
96  void idp_hf();
97  void mograd();
98  void occ_iterations();
99  void kappa_orb_resp();
100  void kappa_orb_resp_pcg();
101  void orb_resp_pcg_rhf();
102  void orb_resp_pcg_uhf();
103  void kappa_diag_hess();
104  void kappa_qchf();
105  void update_mo();
106  void update_hfmo();
107  void semi_canonic();
108  void canonic();
109  void diagonal_mohess_vo();
110  void diagonal_mohess_oo();
111  void approx_diag_mohess_vo();
112  void approx_diag_mohess_oo();
117  void prepare4grad();
118  void z_vector();
119  void z_vector_pcg();
120  // void z_vector_cg();
121  void z_vector_solver();
122  void pcg_solver_rhf();
123  void pcg_solver_uhf();
124  void cg_solver();
125  void zvec_solver_rhf();
126  void zvec_solver_uhf();
127  void effective_pdms();
128  void effective_gfm();
129  void effective_pdm_gfm();
130  void effective_mograd();
131  void effective_mograd_sc();
132  void fc_grad_terms();
133  void z_vector_oo();
134  void z_vector_vv();
135  void oo_grad_terms();
136  void vv_grad_terms();
137  void z_vector_fc();
138  void oeprop();
139  void s2_response();
140  void s2_lagrangian();
141  void gwh();
142  void qchf();
143  void mo_coeff_blocks();
144  void ccl_energy();
145  void ccl_energy2();
146  void save_mo_to_wfn();
147  void remove_binary_file(int fileno);
148  void ekt_ip();
149 
150  void diis(int dimvec, SharedTensor2d &vecs, SharedTensor2d &errvecs, SharedTensor1d &vec_new,
151  SharedTensor1d &errvec_new);
152  void sigma_rhf(SharedTensor1d &sigma, SharedTensor1d &p_vec);
153  void sigma_uhf(SharedTensor1d &sigma_A, SharedTensor1d &sigma_B, SharedTensor1d &p_vecA, SharedTensor1d &p_vecB);
154  void sigma_orb_resp_rhf(SharedTensor1d &sigma, SharedTensor1d &p_vec);
155  void build_rhf_mohess(SharedTensor2d &Aorb_);
156  void build_uhf_mohess(SharedTensor2d &Aorb_);
163 
164  // Conventional integrals for DF-BASIS-CC
165  void tei_ijkl_chem();
166  void tei_ijka_chem();
167  void tei_ijab_chem();
168  void tei_iajb_chem();
169  void tei_oooo_chem();
170  void tei_ooov_chem();
171  void tei_oovv_chem();
172  void tei_ovov_chem();
173 
174  void tei_ijkl_phys();
175  void tei_ijka_phys();
176  void tei_ijab_phys();
177  void tei_iajb_phys();
178  void tei_oooo_phys();
179  void tei_ooov_phys();
180  void tei_oovv_phys();
181  void tei_ovov_phys();
182 
183  void tei_ijkl_anti_symm();
184  void tei_ijka_anti_symm();
185  void tei_ijab_anti_symm();
186  void tei_iajb_anti_symm();
187  void tei_oooo_anti_symm();
188  void tei_ooov_anti_symm();
189  void tei_oovv_anti_symm();
190  void tei_ovov_anti_symm();
191 
192  // Conventional integrals for DF-BASIS-CC with direct algorithm
193  // Integrals in chemist notations
198 
203 
208 
212 
216 
221 
226 
230 
231  // Integrals in physist notations
236 
241 
245 
250 
254 
259 
263 
268 
269  // Anti-symmetrized integrals
277 
278  // Conventional integrals for DF-BASIS-SCF
279  void tei_oooo_chem_ref();
280  void tei_ooov_chem_ref();
281  void tei_oovv_chem_ref();
282  void tei_ovov_chem_ref();
283 
284  void tei_oooo_phys_ref();
285  void tei_ooov_phys_ref();
286  void tei_oovv_phys_ref();
287  void tei_ovov_phys_ref();
288 
289  void tei_oooo_anti_symm_ref();
290  void tei_ooov_anti_symm_ref();
291  void tei_oovv_anti_symm_ref();
292  void tei_ovov_anti_symm_ref();
293 
294  // Conventional integrals for DF-BASIS-SCF with direct algorithm
295  // Integrals in chemist notations
299 
304 
309 
313 
317 
318  // Integrals in physist notations
322 
327 
331 
336 
337  // df
338  // void df();
339  void df_corr();
340  void df_ref();
341  void trans_corr();
342  void trans_ref();
343  void trans_mp2();
344  void formJ(std::shared_ptr<BasisSet> auxiliary_, std::shared_ptr<BasisSet> zero);
345  void formJ_ref(std::shared_ptr<BasisSet> auxiliary_, std::shared_ptr<BasisSet> zero);
346  void b_so(std::shared_ptr<BasisSet> primary_, std::shared_ptr<BasisSet> auxiliary_, std::shared_ptr<BasisSet> zero);
347  void b_so_ref(std::shared_ptr<BasisSet> primary_, std::shared_ptr<BasisSet> auxiliary_,
348  std::shared_ptr<BasisSet> zero);
349  void b_oo();
350  void b_ov();
351  void b_vv();
352  void b_ij();
353  void b_ia();
354  void b_ab();
355  void c_oo();
356  void c_ov();
357  void c_vv();
358  void c_ij();
359  void c_ia();
360  void c_ab();
361  void b_oo_ref();
362  void b_ov_ref();
363  void b_vv_ref();
364  void c_oo_ref();
365  void c_ov_ref();
366  void c_vv_ref();
367  void trans_oei();
368  void pair_index();
369  void fock_so();
370  void ref_grad();
371  void b_so_non_zero(); // form non-zero so-basis df ints
372 
373  // Cholesky
374  void cd_ints();
375  void trans_cd();
376  void trans_cd_mp2();
377  void b_oo_cd();
378  void b_ov_cd();
379  void b_vv_cd();
380  void b_ij_cd();
381  void b_ia_cd();
382  void b_ab_cd();
383  void b_so_non_zero_cd();
384  void cd_aob_cints();
385  void cd_aob_xints();
386  void cd_abcd_cints();
387  void cd_abcd_xints();
388  void ldl_abcd_ints();
389  void ldl_pqrs_ints(int dim1, int dim2, SharedTensor2d &bQ);
390 
391  // OMP2
392  void omp2_manager();
393  void mp2_manager();
394  void cd_omp2_manager();
395  void cd_mp2_manager();
396  void omp2_opdm();
397  void omp2_tpdm();
398  void mp2l_energy();
399 
400  // OMP3
401  void omp3_manager();
402  void mp3_manager();
403  void omp3_manager_cd();
404  void mp3_manager_cd();
405  void omp3_opdm();
406  void omp3_tpdm();
407  void t2_2nd_sc();
408  void t2_2nd_gen();
409  void mp3_WmnijT2();
410  void mp3_WmbejT2();
411  void mp3_WabefT2();
412  void mp3_WmnijT2AA();
413  void mp3_WmnijT2BB();
414  void mp3_WmnijT2AB();
415  void mp3_WmbejT2AA();
416  void mp3_WmbejT2BB();
417  void mp3_WmbejT2AB();
418  void mp3_WabefT2AA();
419  void mp3_WabefT2BB();
420  void mp3_WabefT2AB();
421  void mp3_pdm_3index_intr();
422  void mp3_t2_1st_sc();
423  void mp3_t2_1st_gen();
424  void mp3l_energy();
425 
426  // OMP2.5
427  void omp2_5_manager();
428  void mp2_5_manager();
429  void omp2_5_manager_cd();
430  void mp2_5_manager_cd();
431 
432  // OLCCD
433  void olccd_manager();
434  void lccd_manager();
435  void olccd_manager_cd();
436  void lccd_manager_cd();
437  void olccd_tpdm();
438  void lccd_iterations();
439  void lccd_t2_1st_sc();
440  void lccd_t2_amps();
441  void lccd_WmnijT2();
442  void lccd_WmbejT2();
443  void lccd_WabefT2();
444  void lccd_WmnijT2AA();
445  void lccd_WmnijT2BB();
446  void lccd_WmnijT2AB();
447  void lccd_WmbejT2AA();
448  void lccd_WmbejT2BB();
449  void lccd_WmbejT2AB();
450  void lccd_WabefT2AA();
451  void lccd_WabefT2BB();
452  void lccd_WabefT2AB();
453  void lccd_pdm_3index_intr();
454  void lccdl_energy();
455 
456  // CCSD
457  void ccsd_manager();
458  void ccsd_manager_cd();
459  void ccsd_mp2();
460  void ccsd_iterations();
461  void ccsd_3index_intr();
462  void ccsd_F_intr();
463  void ccsd_WmnijT2();
464  void ccsd_WijamT2();
465  void ccsd_WijamT2_high_mem();
466  void ccsd_WmbejT2();
467  void ccsd_WabefT2();
468  void ccsd_Wabef2T2();
469  void ccsd_WabefT2_high_mem();
470  void ccsd_WabefT2_ao_basis();
471  void ccsd_WabefT2_ldl();
472  void ccsd_WabefT2_cd();
473  void ccsd_t1_amps();
474  void ccsd_t2_amps();
475  void ccsd_energy();
482  void ccsd_mp2_low();
483  void ccsd_iterations_low();
484  void ccsd_3index_intr_low();
485  void ccsd_F_intr_low();
486  void ccsd_WmnijT2_low();
487  void ccsd_WijamT2_low();
488  void ccsd_WmbejT2_low();
489  void ccsd_WabefT2_low();
490  void ccsd_Wabef2T2_low();
491  void ccsd_t1_amps_low();
492  void ccsd_t2_amps_low();
493 
494  // CCSDL
495  void ccsdl_l1_amps();
496  void ccsdl_l2_amps();
497  void ccsdl_iterations();
498  void ccsdl_3index_intr();
499  void ccsdl_Wmbej(); // OVVO
500  void ccsdl_Wmbje(); // OVOV
501  void ccsdl_Wmnie(); // OOOV
502  void ccsdl_Wmbij(); // OVOO
503  void ccsdl_Wmnij(); // OOOO
504  void ccsdl_WmbejL2();
505  void ccsdl_VmnijL2();
506  void ccsdl_WijmnL2();
507  void ccsdl_WabefL2();
508  void ccsdl_WabefL2_high_mem();
511  void ccsdl_LijmeL2_high_mem();
512 
513  // CCSD Density
514  void ccsd_pdm_3index_intr();
515  void ccsd_pdm_yQia();
516  void ccsd_opdm();
517  void ccsd_diagonal_opdm();
518  void ccsd_tpdm();
519 
520  // CCSD(T)
521  void ccsd_canonic_triples();
524  void ccsd_t_manager();
525  void ccsd_t_manager_cd();
528 
529  // Lambda-CCSD(T)
531  void ccsdl_t_manager();
532  void ccsdl_t_manager_cd();
533 
534  // CCD
535  void ccd_manager();
536  void ccd_manager_cd();
537  void ccd_mp2();
538  void ccd_iterations();
539  void ccd_3index_intr();
540  void ccd_F_intr();
541  void ccd_WmnijT2();
542  void ccd_WmbejT2();
543  void ccd_WabefT2();
544  void ccd_WabefT2_high_mem();
545  void ccd_WabefT2_ldl();
546  void ccd_t2_amps();
547  void ccd_mp2_low();
548  void ccd_iterations_low();
549  void ccd_3index_intr_low();
550  void ccd_F_intr_low();
551  void ccd_WmnijT2_low();
552  void ccd_WmbejT2_low();
553  void ccd_WabefT2_low();
554  void ccd_t2_amps_low();
555 
556  // CCDL
557  void ccdl_l2_amps();
558  void ccdl_iterations();
559  void ccdl_3index_intr();
560  void ccdl_Wmbej(); // OVVO
561  void ccdl_Wmbje(); // OVOV
562  void ccdl_Wmnij(); // OOOO
563  void ccdl_WmbejL2();
564  void ccdl_VmnijL2();
565  void ccdl_WijmnL2();
566  void ccdl_WabefL2();
567 
568  // CCD Density
569  void ccd_pdm_3index_intr();
570  void ccd_pdm_yQia();
571  void ccd_opdm();
572  void ccd_tpdm();
573 
574  // QCHF
575  void qchf_manager();
576 
577  // orbital pairs
578  int so_pair_idx(int i, int j);
579  int mo_pair_idx(int i, int j);
580  int oo_pair_idxAA(int i, int j);
581  int ij_pair_idxAA(int i, int j);
582  int vv_pair_idxAA(int i, int j);
583  int ab_pair_idxAA(int i, int j);
584  int ov_pair_idxAA(int i, int j);
585  int ia_pair_idxAA(int i, int j);
586  int vo_pair_idxAA(int i, int j);
587  int ai_pair_idxAA(int i, int j);
588  int get_rotation_block(std::string rotblock);
589 
590  // DIIS
591  std::shared_ptr<DIISManager> ccsdDiisManager;
592  std::shared_ptr<DIISManager> ccsdDiisManagerAA;
593  std::shared_ptr<DIISManager> ccsdDiisManagerBB;
594  std::shared_ptr<DIISManager> ccsdDiisManagerAB;
595  std::shared_ptr<DIISManager> ccsdlDiisManager;
596 
597  // Gradients
598  std::map<std::string, SharedMatrix> gradients;
599  std::vector<std::string> gradient_terms;
600 
601  int natom;
602  int nmo; // Number of MOs
603  int nao; // Number of AOs
604  int nao_nz; // Number of non-zero AOs
605  int ndf_nz; // Number of non-zero DF ints in AO-basis
606  int nso; // Number of SOs
607  int noccA; // Number of alpha occupied orbitals
608  int noccB; // Number of beta occupied orbitals
609  int nvirA; // Number of alpha virtual orbitals
610  int nvirB; // Number of beta virtual orbitals
611  int naoccA; // Number of active alpha occupied orbitals
612  int naoccB; // Number of active beta occupied orbitals
613  int namo; // Number of active SOs
614  int navirA; // Number of active alpha virtual orbitals
615  int navirB; // Number of active beta virtual orbitals
616  int nirreps; // Number of irreducible representations
617  int nshell; // Number of shells
618  int nfrzc; // Number of frozen cores
619  int nfrzv; // Number of frozen virtuals
620  int npop; // Number of populated orbitals: npop=nmo-nfrzv
621  int dimtei; // dimension of tei in pitzer order for all integrals
622  int ntri; // square matrix dimension (nmo) -> pitzer order
623  int ntri_so; // square matrix dimension (nso) -> pitzer order
632  int nQ; // numer of aux-basis
633  int nQ_ref; // numer of aux-basis for DF_BASIS_SCF
634  int nQ_cd; // numer of aux-basis functions for LDL
635  int nso2_; // nso * nso
636  int naocc2AA; // # of active OO pairs
637  int naocc2AB; // # of active OO pairs
638  int naocc2BB; // # of active OO pairs
639  int navir2AA; // # of active VV pairs
640  int navir2AB; // # of active VV pairs
641  int navir2BB; // # of active VV pairs
642  int navoAA; // # of active VO pairs
643  int navoAB; // # of active VO pairs
644  int navoBA; // # of active VO pairs
645  int navoBB; // # of active VO pairs
646  int nvoAA; // # of all VO pairs
647  int nvoAB; // # of all VO pairs
648  int nvoBA; // # of all VO pairs
649  int nvoBB; // # of all VO pairs
650  int nocc2AA; // # of all OO pairs
651  int nocc2AB; // # of all OO pairs
652  int nocc2BB; // # of all OO pairs
653  int nvir2AA; // # of all VV pairs
654  int nvir2AB; // # of all VV pairs
655  int nvir2BB; // # of all VV pairs
656  int nidpA; // # of alpha independent pairs
657  int nidpB; // # of beta independent pairs
658  int nidp;
659  int nidp_tot;
662  int nvar;
664 
667  int multp;
668  int charge;
669  int print_;
670  int conver;
674  int num_vecs; // Number of vectors used in diis (diis order)
675  int do_diis_;
676  int itr_diis;
677  int itr_occ;
678  int itr_pcg;
679  int time4grad; // If 0 it is not the time for grad, if 1 it is the time for grad
680  int cc_maxdiis_; // MAX Number of vectors used in CC diis
681  int cc_mindiis_; // MIN Number of vectors used in CC diis
682  int trans_ab; // 0 means do not transform, 1 means do transform B(Q, ab)
683  int mo_optimized; // 0 means MOs are not optimized, 1 means Mos are optimized
684  int orbs_already_opt; // 0 false, 1 true
685  int orbs_already_sc; // 0 false, 1 true
687 
688  size_t memory;
689  double memory_mb;
690  double cost_ampAA; // Mem required for the amplitudes
691  double cost_ampBB; // Mem required for the amplitudes
692  double cost_ampAB; // Mem required for the amplitudes
693  double cost_amp; // Mem required for the amplitudes
694  double cost_df; // Mem required for the df integrals
695  double cost_3amp;
696  double cost_4amp;
697  double cost_5amp;
698  double cost_ppl_hm; // Mem req. for high mem evaluation of 4-virtuals exchange term
699  double cost_triples_iabc; // Mem req. for high mem evaluation of (ia|bc) used in (T)
700 
701  // Common
702  double Enuc;
703  double Eelec;
704  double Escf;
705  double Eref;
706  double Etotal;
707  double Emp2;
708  double Emp2_t1;
709  double Emp2BB;
710  double Emp2AA;
711  double Emp2AB;
712  double Emp2L;
713  double Emp2L_old;
714  double Ecorr;
715  double EcorrL;
716  double EccL;
717  double Ecc_rdm;
718  double Escsmp2;
719  double Escsmp2BB;
720  double Escsmp2AA;
721  double Escsmp2AB;
722  double Esosmp2AB;
723  double Esosmp2;
724  double Escsnmp2;
725  double Escsnmp2AA;
726  double Escsnmp2BB;
727  double Escsnmp2AB;
728  double DE;
729  double cutoff;
730  double int_cutoff_;
731  double tol_Eod;
732  double tol_grad;
733  double tol_t2;
734  double tol_pcg;
735  double tol_ldl;
736  double step_max;
737  double mograd_max;
745  double os_scale;
746  double ss_scale;
747  double sos_scale;
748  double sos_scale2;
749  double e3_scale;
750  double rms_t2;
751  double rms_t2AA;
752  double rms_t2AB;
753  double rms_t2BB;
754  double rms_l2;
755  double mu_ls;
756  double sc_ls;
757  double rms_wog;
758  double rms_wogA;
759  double rms_wogB;
760  double rms_kappa;
761  double rms_kappaA;
762  double rms_kappaB;
763  double msd_oo_scale;
764  double reg_param;
765  double s2_resp;
766  double s2_proj;
767  double s2_lag;
768  double s2_ref;
769 
770  // OMP3
771  double Emp3;
772  double Emp3BB;
773  double Emp3AA;
774  double Emp3AB;
775  double Emp3L;
776  double Emp3L_old;
777  double Escsmp3BB;
778  double Escsmp3AA;
779  double Escsmp3AB;
780  double Escsmp3;
781  double Esosmp3AB;
782  double Esosmp3;
783 
784  // OLCCD
785  double Elccd;
786  double Elccd_old;
787  double ElccdAA;
788  double ElccdBB;
789  double ElccdAB;
790  double ElccdL;
791  double ElccdL_old;
792 
793  // CCSD
794  double Eccsd;
795  double Eccsd_old;
796  double EccsdAA;
797  double EccsdBB;
798  double EccsdAB;
799  double rms_t1;
800  double rms_t1A;
801  double rms_t1B;
802  double EccsdL_old;
803  double EccsdL;
804  double EccsdLAA;
805  double EccsdLBB;
806  double EccsdLAB;
807  double Eccsd_t;
808  double E_t;
809  double Eccsd_at;
810  double E_at;
811 
812  // CCD
813  double Eccd;
814  double Eccd_old;
815  double EccdAA;
816  double EccdBB;
817  double EccdAB;
818  double EccdL_old;
819  double EccdL;
820  double EccdLAA;
821  double EccdLBB;
822  double EccdLAB;
823 
824  std::string wfn;
825  std::string reference;
826  std::string reference_;
827  std::string jobtype;
828  std::string dertype;
829  std::string basis;
830  std::string level_shift;
831  std::string lineq;
832  std::string orth_type;
833  std::string natorb;
834  std::string semicanonic;
835  std::string opt_method;
836  std::string hess_type;
837  std::string occ_orb_energy;
838  std::string do_scs; // Spin-Component-Scaling
839  std::string do_sos; // Spin-Opposite-Scaling
840  std::string scs_type_;
841  std::string sos_type_;
842  std::string wfn_type_;
843  std::string orb_resp_solver_;
844  std::string pcg_beta_type_;
845  std::string ekt_ip_;
846  std::string orb_opt_;
847  std::string rotation_blocks;
848  std::string conv_tei_type;
849  std::string regularization;
850  std::string do_cd;
851  std::string read_scf_3index;
852  std::string freeze_core_;
853  std::string oeprop_;
854  std::string comput_s2_;
855  std::string mp2_amp_type_;
856  std::string guess_type_;
857  std::string qchf_;
858  std::string cc_lambda_;
859  std::string Wabef_type_;
860  std::string triples_iabc_type_;
861 
863  bool t2_incore;
864  bool do_ppl_hm;
866 
867  double **C_pitzerA;
868  double **C_pitzerB;
869  double **J_mhalf;
870 
871  // Common
872  SharedTensor2d CmoA; // C(mu, p)
873  SharedTensor2d CmoB; // C(mu, p)
874  SharedTensor2d Cmo_refA; // Reference (initial) MOs
875  SharedTensor2d Cmo_refB; // Reference (initial) MOs
876  SharedTensor2d CaoccA; // C(mu, i) active
877  SharedTensor2d CaoccB; // C(mu, i) active
878  SharedTensor2d CavirA; // C(mu, a) active
879  SharedTensor2d CavirB; // C(mu, a) active
880  SharedTensor2d CoccA; // C(mu, i) all
881  SharedTensor2d CoccB; // C(mu, i) all
882  SharedTensor2d CvirA; // C(mu, a) all
883  SharedTensor2d CvirB; // C(mu, a) all
904  SharedTensor2d FooA; // Fock OO block
905  SharedTensor2d FooB; // Fock oo block
906  SharedTensor2d FovA; // Fock OV block
907  SharedTensor2d FovB; // Fock ov block
908  SharedTensor2d FvoA; // Fock VO block
909  SharedTensor2d FvoB; // Fock vo block
910  SharedTensor2d FvvA; // Fock VV block
911  SharedTensor2d FvvB; // Fock vv block
918 
919  // DF Integrals
920  SharedTensor2d Jmhalf; // J Metric DF_BASIS_CC (RI)
921  SharedTensor2d bQso; // b(Q|mu nu) from DF_BASIS_CC (RI)
922  SharedTensor2d bQnoA; // b(Q|mu i)
923  SharedTensor2d bQnoB; // b(Q|mu i)
924  SharedTensor2d bQnvA; // b(Q|mu a)
925  SharedTensor2d bQnvB; // b(Q|mu a)
926  SharedTensor2d bQooA; // b(Q|i j) : all
927  SharedTensor2d bQooB; // b(Q|i j) : all
928  SharedTensor2d bQovA; // b(Q|i a) : all
929  SharedTensor2d bQovB; // b(Q|i a) : all
930  SharedTensor2d bQvvA; // b(Q|a b) : all
931  SharedTensor2d bQvvB; // b(Q|a b) : all
932  SharedTensor2d bQijA; // b(Q|i j) : active
933  SharedTensor2d bQijB; // b(Q|i j) : active
934  SharedTensor2d bQiaA; // b(Q|i a) : active
935  SharedTensor2d bQiaB; // b(Q|i a) : active
936  SharedTensor2d bQabA; // b(Q|a b) : active
937  SharedTensor2d bQabB; // b(Q|a b) : active
938 
939  SharedTensor2d cQso; // c(Q|mu nu) from DF_BASIS_CC (RI)
940  SharedTensor2d cQnoA; // c(Q|mu i)
941  SharedTensor2d cQnoB; // c(Q|mu i)
942  SharedTensor2d cQnvA; // c(Q|mu a)
943  SharedTensor2d cQnvB; // c(Q|mu a)
944  SharedTensor2d cQooA; // c(Q|i j) : all
945  SharedTensor2d cQooB; // c(Q|i j) : all
946  SharedTensor2d cQovA; // c(Q|i a) : all
947  SharedTensor2d cQovB; // c(Q|i a) : all
948  SharedTensor2d cQvvA; // c(Q|a b) : all
949  SharedTensor2d cQvvB; // c(Q|a b) : all
950  SharedTensor2d cQijA; // c(Q|i j) : active
951  SharedTensor2d cQijB; // c(Q|i j) : active
952  SharedTensor2d cQiaA; // c(Q|i a) : active
953  SharedTensor2d cQiaB; // c(Q|i a) : active
954  SharedTensor2d cQabA; // c(Q|a b) : active
955  SharedTensor2d cQabB; // c(Q|a b) : active
956 
957  // DF OPDM
967  SharedTensor2d G1c; // Correlation part of OPDM
968  SharedTensor2d G1; // Full OPDM (MO)
969  SharedTensor2d G1ao; // Full OPDM (AO)
982  SharedTensor2d G1cA; // Correlation part of OPDM
983  SharedTensor2d G1cB; // Correlation part of OPDM
984  SharedTensor2d G1A; // Full OPDM
985  SharedTensor2d G1B; // Full OPDM
998 
999  // DF TPDM
1007  SharedTensor2d G2c; // Correlation part of TPDM
1022  SharedTensor2d G2cA; // Correlation part of TPDM
1023  SharedTensor2d G2cB; // Correlation part of TPDM
1024  SharedTensor1d Jc; // Correlation Coulomb matrix
1030 
1031  // DF GFM
1032  SharedTensor2d GF; // Full GFM (MO)
1033  SharedTensor2d GFao; // Full GFM (AO)
1034  SharedTensor2d GFA; // Full GFM
1035  SharedTensor2d GFB; // Full GFM
1048 
1049  SharedTensor2d GFtvv; // Complement of GFM
1050  SharedTensor2d GFtvvA; // Complement of GFM
1051  SharedTensor2d GFtvvB; // Complement of GFM
1052 
1053  // MO gradient and Hessian
1054  SharedTensor2d Worb; // MO gradient matrix
1057  SharedTensor2d Aorb; // MO Hessian matrix
1070  SharedTensor2d ZvoA; // Zvector in matrix form
1071  SharedTensor2d ZvoB; // Zvector in matrix form
1072  SharedTensor2d ZovA; // Transpose of Zvector in matrix form
1073  SharedTensor2d ZovB; // Transpose of Zvector in matrix form
1074  SharedTensor2d ZklA; // AOCC-FC Zvector in matrix form
1075  SharedTensor2d ZklB; // AOCC-FC Zvector in matrix form
1076  SharedTensor2d ZlkA; // FC-AOCC Zvector in matrix form
1077  SharedTensor2d ZlkB; // FC-AOCC Zvector in matrix form
1078  SharedTensor2d ZcdA; // FV-AVIR Zvector in matrix form
1079  SharedTensor2d ZcdB; // FV-AVIR Zvector in matrix form
1080  SharedTensor2d ZdcA; // AVIR-FV Zvector in matrix form
1081  SharedTensor2d ZdcB; // AVIR-FV Zvector in matrix form
1082  SharedTensor2d WvoA; // Effective MO gradient VO block
1083  SharedTensor2d WvoB; // Effective MO gradient VO block
1084 
1085  // Orbital rotations
1086  SharedTensor2d UorbA; // MO rotation matrix: wrt reference MOs
1088  SharedTensor2d KorbA; // K matrix: wrt reference MOs
1092 
1093  // MO rotation vectors
1094  SharedTensor1d wog; // MO gradient vector
1095  SharedTensor1d wogA; // MO gradient vector
1097  SharedTensor1d wog_intA; // Interpolated MO gradient vector
1099  SharedTensor1d kappa; // where kappa = kappaA + kappaB
1100  SharedTensor1d kappaA; // vector of orb rot parameters: wrt previous MOS
1102  SharedTensor1d kappa_barA; // vector of orb rot parameters: wrt reference MOS
1112  SharedTensor1d Wvo_vecA; // Effective MO gradient vector VO block
1113 
1114  // PCG intermediates
1145 
1146  // Independent pairs
1151 
1152  // Diis
1157 
1158  // SO basis
1159  SharedTensor2d gQso; // Gamma(Q|mu nu): 3-index TPDM
1160  SharedTensor2d gQso_ref; // Gamma(Q|mu nu): 3-index TPDM
1161  SharedTensor2d gQoo; // Gamma(Q|i i): 3-index TPDM
1162  SharedTensor2d gQoo_ref; // Gamma(Q|i i): 3-index TPDM
1163  SharedTensor2d gQon_ref; // Gamma(Q|i nu): 3-index TPDM
1164  SharedTensor2d Gaux; // Gamma(P,Q): 2-index TPDM
1165  SharedTensor2d Gaux_ref; // Gamma(P,Q): 2-index TPDM
1166  SharedTensor2d dQso; // D(Q|mu nu): 3-index OPDM for REF WFN
1167 
1168  // Amplitudes
1169  SharedTensor2d t2_1; // T_ij^ab(1)
1170  SharedTensor2d t2p_1; // T'(ia,jb) = T_ij^ab(1)
1171  SharedTensor2d u2_1; // 2*T_ij^ab(1) - T_ji^ab(1)
1172  SharedTensor2d u2p_1; // U'(ia,jb) = 2*T_ij^ab(1) - T_ji^ab(1)
1173  SharedTensor2d t2p_1new; // T'(ia,jb) = T_ij^ab(1)
1174  SharedTensor2d t2; // T_ij^ab
1175  SharedTensor2d t2new; // T_ij^ab
1176  SharedTensor2d l2; // L_ij^ab
1177  SharedTensor2d l2new; // L_ij^ab
1178 
1179  SharedTensor2d t2_1AA; // T_ij^ab(1)
1180  SharedTensor2d t2_1AB; // T_ij^ab(1)
1181  SharedTensor2d t2_1BB; // T_ij^ab(1)
1182  SharedTensor2d t2_1newAA; // T_ij^ab(1)
1183  SharedTensor2d t2_1newAB; // T_ij^ab(1)
1184  SharedTensor2d t2_1newBB; // T_ij^ab(1)
1185 
1186  SharedTensor2d t1A; // T_i^a(1)
1187  SharedTensor2d t1B; // T_i^a(1)
1188  SharedTensor2d t1newA; // T_i^a(1)
1189  SharedTensor2d t1newB; // T_i^a(1)
1192  SharedTensor2d l1A; // T_i^a(1)
1193  SharedTensor2d l1B; // T_i^a(1)
1194  SharedTensor2d l1newA; // T_i^a(1)
1195  SharedTensor2d l1newB; // T_i^a(1)
1199 
1210 
1211  // Intermediates
1213 
1214  // Conventional integrals for the DF_BASIS_CC
1215  SharedTensor2d JijklAA; // (ij|kl) (active)
1216  SharedTensor2d JijklAB; // (ij|kl) (active)
1217  SharedTensor2d JijklBB; // (ij|kl) (active)
1218  SharedTensor2d JijkaAA; // (ij|ka) (active)
1219  SharedTensor2d JijkaAB; // (ij|ka) (active)
1220  SharedTensor2d JijkaBB; // (ij|ka) (active)
1221  SharedTensor2d JijabAA; // (ij|ab) (active)
1222  SharedTensor2d JijabAB; // (ij|ab) (active)
1223  SharedTensor2d JijabBB; // (ij|ab) (active)
1224  SharedTensor2d JiajbAA; // (ia|jb) (active)
1225  SharedTensor2d JiajbAB; // (ia|jb) (active)
1226  SharedTensor2d JiajbBB; // (ia|jb) (active)
1227  SharedTensor2d JiajkAB; // (ka|ij) (active)
1228  SharedTensor2d JabijAB; // (ab|ij) (active)
1229 
1230  SharedTensor2d JooooAA; // (ij|kl) (all)
1231  SharedTensor2d JooooAB; // (ij|kl) (all)
1232  SharedTensor2d JooooBB; // (ij|kl) (all)
1233  SharedTensor2d JooovAA; // (ij|ka) (all)
1234  SharedTensor2d JooovAB; // (ij|ka) (all)
1235  SharedTensor2d JooovBB; // (ij|ka) (all)
1236  SharedTensor2d JoovvAA; // (ij|ab) (all)
1237  SharedTensor2d JoovvAB; // (ij|ab) (all)
1238  SharedTensor2d JoovvBB; // (ij|ab) (all)
1239  SharedTensor2d JovovAA; // (ia|jb) (all)
1240  SharedTensor2d JovovBB; // (ia|jb) (all)
1241  SharedTensor2d JovovAB; // (ia|jb) (all)
1242  SharedTensor2d JovooAB; // (ka|ij) (all)
1243  SharedTensor2d JvvooAB; // (ab|ij) (all)
1244 
1245  SharedTensor2d IijklAA; // <ij|kl> (active)
1246  SharedTensor2d IijklAB; // <ij|kl> (active)
1247  SharedTensor2d IijklBB; // <ij|kl> (active)
1248  SharedTensor2d IijkaAA; // <ij|ka> (active)
1249  SharedTensor2d IijkaAB; // <ij|ka> (active)
1250  SharedTensor2d IijkaBB; // <ij|ka> (active)
1251  SharedTensor2d IijabAA; // <ij|ab> (active)
1252  SharedTensor2d IijabAB; // <ij|ab> (active)
1253  SharedTensor2d IijabBB; // <ij|ab> (active)
1254  SharedTensor2d IiajbAA; // <ia|jb> (active)
1255  SharedTensor2d IiajbAB; // <ia|jb> (active)
1256  SharedTensor2d IiajbBB; // <ia|jb> (active)
1257  SharedTensor2d IijakAB; // <ij|ak> (active)
1258  SharedTensor2d IaibjAB; // <ai|bj> (active)
1259 
1260  SharedTensor2d IooooAA; // <ij|kl> (all)
1261  SharedTensor2d IooooAB; // <ij|kl> (all)
1262  SharedTensor2d IooooBB; // <ij|kl> (all)
1263  SharedTensor2d IooovAA; // <ij|ka> (all)
1264  SharedTensor2d IooovAB; // <ij|ka> (all)
1265  SharedTensor2d IooovBB; // <ij|ka> (all)
1266  SharedTensor2d IoovvAA; // <ij|ab> (all)
1267  SharedTensor2d IoovvAB; // <ij|ab> (all)
1268  SharedTensor2d IoovvBB; // <ij|ab> (all)
1269  SharedTensor2d IovovAA; // <ia|jb> (all)
1270  SharedTensor2d IovovAB; // <ia|jb> (all)
1271  SharedTensor2d IovovBB; // <ia|jb> (all)
1272  SharedTensor2d IoovoAB; // <ij|ak> (all)
1273  SharedTensor2d IvovoAB; // <ai|bj> (all)
1274 
1275  SharedTensor2d AIijklAA; // <ij||kl> (active)
1276  SharedTensor2d AIijklBB; // <ij||kl> (active)
1277  SharedTensor2d AIijkaAA; // <ij||ka> (active)
1278  SharedTensor2d AIijkaBB; // <ij||ka> (active)
1279  SharedTensor2d AIijabAA; // <ij||ab> (active)
1280  SharedTensor2d AIijabBB; // <ij||ab> (active)
1281  SharedTensor2d AIiajbAA; // <ia||jb> (active)
1282  SharedTensor2d AIiajbBB; // <ia||jb> (active)
1283 
1284  SharedTensor2d AIooooAA; // <ij||kl> (all)
1285  SharedTensor2d AIooooBB; // <ij||kl> (all)
1286  SharedTensor2d AIooovAA; // <ij||ka> (all)
1287  SharedTensor2d AIooovBB; // <ij||ka> (all)
1288  SharedTensor2d AIoovvAA; // <ij||ab> (all)
1289  SharedTensor2d AIoovvBB; // <ij||ab> (all)
1290  SharedTensor2d AIovovAA; // <ia||jb> (all)
1291  SharedTensor2d AIovovBB; // <ia||jb> (all)
1292 
1293  // 1D-Tensors
1296 
1297  // Pair indices
1298  SharedTensor2i so_idx; // Pair index for active SO
1299  SharedTensor2i ij_idxAA; // Pair index for active OO
1300  SharedTensor2i ij_idxAB; // Pair index for active OO
1301  SharedTensor2i ij_idxBA; // Pair index for active OO
1302  SharedTensor2i ij_idxBB; // Pair index for active OO
1303  SharedTensor2i ia_idxAA; // Pair index for active OV
1304  SharedTensor2i ia_idxAB; // Pair index for active OV
1305  SharedTensor2i ia_idxBA; // Pair index for active OV
1306  SharedTensor2i ia_idxBB; // Pair index for active OV
1307  SharedTensor2i ai_idxAA; // Pair index for active VO
1308  SharedTensor2i ai_idxAB; // Pair index for active VO
1309  SharedTensor2i ai_idxBA; // Pair index for active VO
1310  SharedTensor2i ai_idxBB; // Pair index for active VO
1311  SharedTensor2i ab_idxAA; // Pair index for active VV
1312  SharedTensor2i ab_idxAB; // Pair index for active VV
1313  SharedTensor2i ab_idxBA; // Pair index for active VV
1314  SharedTensor2i ab_idxBB; // Pair index for active VV
1315 
1316  SharedTensor2i oo_idxAA; // Pair index for all OO
1317  SharedTensor2i oo_idxAB; // Pair index for all OO
1318  SharedTensor2i oo_idxBB; // Pair index for all OO
1319  SharedTensor2i ov_idxAA; // Pair index for all OV
1320  SharedTensor2i ov_idxAB; // Pair index for all OV
1321  SharedTensor2i ov_idxBB; // Pair index for all OV
1322  SharedTensor2i vo_idxAA; // Pair index for all VO
1323  SharedTensor2i vo_idxAB; // Pair index for all VO
1324  SharedTensor2i vo_idxBB; // Pair index for all VO
1325  SharedTensor2i vv_idxAA; // Pair index for all VV
1326  SharedTensor2i vv_idxAB; // Pair index for all VV
1327  SharedTensor2i vv_idxBB; // Pair index for all VV
1328 
1329  SharedMatrix bQnn; // b(Q|mu nu)
1331 };
1332 
1333 } // namespace dfoccwave
1334 } // namespace psi
1335 
1336 #endif // dfocc_h
std::shared_ptr< DIISManager > ccsdDiisManager
Definition: dfocc.h:591
SharedTensor2d FtabA
Definition: dfocc.h:1208
double mograd_max
Definition: dfocc.h:737
double rms_wog
Definition: dfocc.h:757
SharedTensor2d cQabB
Definition: dfocc.h:955
std::string do_cd
Definition: dfocc.h:850
std::string hess_type
Definition: dfocc.h:836
SharedTensor2i ab_idxAB
Definition: dfocc.h:1312
SharedTensor2d FiaA
Definition: dfocc.h:1204
SharedTensor2d GFooA
Definition: dfocc.h:1040
std::string wfn
Definition: dfocc.h:824
SharedTensor2d G2c_oo
Definition: dfocc.h:1003
SharedTensor2i ia_idxBB
Definition: dfocc.h:1306
SharedTensor2d AIoovvBB
Definition: dfocc.h:1289
SharedTensor2d cQooB
Definition: dfocc.h:945
void sigma_orb_resp_rhf(SharedTensor1d &sigma, SharedTensor1d &p_vec)
Definition: z_vector_solver.cc:685
SharedTensor2d GFtvv
Definition: dfocc.h:1049
int mo_maxiter
Definition: dfocc.h:672
int ntri_anti_abAA
Definition: dfocc.h:630
void ccd_tpdm()
Definition: ccd_tpdm.cc:39
SharedTensor2d IijkaAA
Definition: dfocc.h:1248
void tei_ijka_phys_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:505
void tei_grad_ref()
Definition: tei_grad_ref.cc:52
int nQ
Definition: dfocc.h:632
std::string reference
Definition: dfocc.h:825
void tei_oooo_phys_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:469
void t2_2nd_gen()
Definition: t2_2nd_gen.cc:38
SharedTensor2d IooooAA
Definition: dfocc.h:1260
SharedTensor2d AorbBB
Definition: dfocc.h:1060
std::string Wabef_type_
Definition: dfocc.h:859
void ccdl_l2_amps()
Definition: ccdl_l2_amps.cc:38
SharedTensor1d dr_pcgA
Definition: dfocc.h:1139
int * U
Definition: stringlist.cc:66
SharedTensor2d AIiajbBB
Definition: dfocc.h:1282
void lccd_iterations()
Definition: lccd_iterations.cc:40
void lambda_title()
Definition: dfocc.cc:426
void tpdm_tilde()
Definition: tpdm_tilde.cc:39
void mp3_WabefT2()
Definition: mp3_W_intr.cc:620
SharedTensor2d JijkaAB
Definition: dfocc.h:1219
void ccsd_canonic_triples_grad2()
Definition: ccsd_triples.cc:1644
SharedTensor2d IoovoAB
Definition: dfocc.h:1272
SharedTensor1d r_pcg_new
Definition: dfocc.h:1132
SharedTensor2d CmoB
Definition: dfocc.h:873
SharedTensor2d G1ao
Definition: dfocc.h:969
SharedTensor2d AIijkaBB
Definition: dfocc.h:1278
void ccd_t2_amps_low()
Definition: ccd_t2_amps_low.cc:38
int dimtei
Definition: dfocc.h:621
SharedTensor2d G1c_vvB
Definition: dfocc.h:981
Options & options() const
Definition: wavefunction.cc:494
SharedTensor2d cQvvB
Definition: dfocc.h:949
void tei_ijab_chem_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:252
SharedTensor2d FvoB
Definition: dfocc.h:909
int nao
Definition: dfocc.h:603
void c_ab()
Definition: df_corr.cc:698
void cd_abcd_cints()
Definition: df_corr.cc:1853
int oo_pair_idxAA(int i, int j)
Definition: pair_index.cc:297
void ccd_F_intr_low()
Definition: ccd_F_intr_low.cc:38
double Eccd_old
Definition: dfocc.h:814
SharedTensor2d GFovA
Definition: dfocc.h:1042
SharedTensor2d cQnoB
Definition: dfocc.h:941
int ntri
Definition: dfocc.h:622
SharedTensor2d GtijA
Definition: dfocc.h:994
void tei_ijkl_phys()
Definition: conv_mo_tei.cc:364
SharedTensor2d JooooAA
Definition: dfocc.h:1230
void tei_cs2_anti_symm_direct(SharedTensor2d &I, SharedTensor2d &J, SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:843
void approx_diag_hf_mohess_oo()
Definition: kappa_diag_hess.cc:76
SharedTensor2d dQso
Definition: dfocc.h:1166
void tei_ovov_chem_ref_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:208
void ccdl_Wmbje()
Definition: ccdl_W_intr.cc:391
SharedTensor1d dr_pcg
Definition: dfocc.h:1141
SharedTensor2d G1c_vo
Definition: dfocc.h:965
double Emp2L_old
Definition: dfocc.h:713
void tei_oovv_phys()
Definition: conv_mo_tei.cc:563
SharedTensor2d G2c_iaB
Definition: dfocc.h:1011
SharedTensor2d IijklAA
Definition: dfocc.h:1245
SharedTensor2d JijabAB
Definition: dfocc.h:1222
void c_vv_ref()
Definition: df_ref.cc:580
SharedTensor2d ZklA
Definition: dfocc.h:1074
double rms_t2AB
Definition: dfocc.h:752
std::shared_ptr< Tensor2i > SharedTensor2i
Definition: tensors.h:60
void lccd_WabefT2()
Definition: lccd_W_intr.cc:596
void ccsdl_canonic_triples_disk()
Definition: ccsd_triples.cc:2156
int ntri_so
Definition: dfocc.h:623
DFOCC(SharedWavefunction ref_wfn, Options &options)
Definition: dfocc.cc:42
int navir2AB
Definition: dfocc.h:640
void ccsdl_Wmbej()
Definition: ccsdl_W_intr.cc:376
void tei_ovov_phys_ref_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:408
double rms_wogB
Definition: dfocc.h:759
SharedTensor2d l1A
Definition: dfocc.h:1192
void ccsd_t1_amps_low()
Definition: ccsd_t1_amps_low.cc:38
void ccsd_energy()
Definition: dfocc/cc_energy.cc:291
SharedTensor2d t2p_1new
Definition: dfocc.h:1173
void diagonal_mohess_oo()
Definition: diagonal_mohess_oo.cc:39
std::string scs_type_
Definition: dfocc.h:840
SharedVector e_orbA
Definition: dfocc.h:1330
void ccsdl_iterations()
Definition: ccsdl_iterations.cc:40
int noccA
Definition: dfocc.h:607
virtual ~DFOCC()
Definition: dfocc.cc:48
int multp
Definition: dfocc.h:667
SharedTensor2d IiajbBB
Definition: dfocc.h:1256
SharedTensor2d IooooAB
Definition: dfocc.h:1261
void tei_oovv_chem_ref_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:166
SharedTensor2d Aaijk
Definition: dfocc.h:1062
int orbs_already_sc
Definition: dfocc.h:685
double cost_ampAA
Definition: dfocc.h:690
double Escsnmp2AA
Definition: dfocc.h:725
void qchf()
Definition: qchf.cc:41
void mp3_WabefT2AA()
Definition: mp3_W_intr.cc:748
void s2_lagrangian()
Definition: s2_response.cc:149
void mp3l_energy()
Definition: dfocc/ccl_energy.cc:109
SharedTensor2d cQijA
Definition: dfocc.h:950
SharedTensor2d JovovAA
Definition: dfocc.h:1239
SharedTensor2d Cmo_refB
Definition: dfocc.h:875
std::string natorb
Definition: dfocc.h:833
SharedTensor1d g1Qp
Definition: dfocc.h:1027
double rms_t2AA
Definition: dfocc.h:751
void scs_mp2_energy()
Definition: dfocc/cc_energy.cc:173
double os_scale
Definition: dfocc.h:745
double E_at
Definition: dfocc.h:810
void ccsd_WijamT2_high_mem()
Definition: ccsd_W_intr.cc:421
SharedTensor2d t2_1BB
Definition: dfocc.h:1181
int nvirA
Definition: dfocc.h:609
void b_vv_cd()
Definition: cd_ints.cc:339
double EccdL_old
Definition: dfocc.h:818
void Fint_zero()
Definition: t2_1st_gen.cc:470
SharedTensor1d zvec_new
Definition: dfocc.h:1111
SharedTensor2d CavirB
Definition: dfocc.h:879
void omp2_tpdm()
Definition: omp2_tpdm.cc:39
void ccsd_t1_amps()
Definition: ccsd_t1_amps.cc:38
SharedTensor2d IijkaBB
Definition: dfocc.h:1250
void ccsd_diagonal_opdm()
Definition: ccsd_opdm.cc:133
void idp2()
Definition: dfocc/idp.cc:363
void ekt_ip()
Definition: properties.cc:77
Definition: dfocc.h:44
SharedTensor1d g1Qc
Definition: dfocc.h:1026
void ccsd_t2_amps_low()
Definition: ccsd_t2_amps_low.cc:38
void diagonal_mohess_vo()
Definition: diagonal_mohess_vo.cc:39
void ccsdl_Wmnie_direct(SharedTensor2d &W)
Definition: ccsdl_W_intr.cc:522
void tei_cs4_anti_symm_direct(SharedTensor2d &I, SharedTensor2d &J, SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:861
void tei_oooo_chem_ref()
Definition: conv_mo_tei_ref.cc:39
std::string lineq
Definition: dfocc.h:831
std::shared_ptr< DIISManager > ccsdDiisManagerAA
Definition: dfocc.h:592
double rms_wogA
Definition: dfocc.h:758
void t2_1st_gen()
Definition: t2_1st_gen.cc:39
double rms_t2
Definition: dfocc.h:750
int idp_returnA
Definition: dfocc.h:660
void z_vector_fc()
Definition: effective_mograd.cc:180
void ldl_abcd_ints()
Definition: df_corr.cc:944
SharedTensor1d sigma_pcgA
Definition: dfocc.h:1124
SharedTensor2d t1B
Definition: dfocc.h:1187
std::string basis
Definition: dfocc.h:829
SharedTensor2i ij_idxBA
Definition: dfocc.h:1301
void tei_iajb_phys()
Definition: conv_mo_tei.cc:599
void tei_ooov_phys_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:553
void ccsd_3index_intr_low()
Definition: ccsd_3index_intr_low.cc:38
SharedTensor2d KorbA
Definition: dfocc.h:1088
SharedTensor1d zvector
Definition: dfocc.h:1106
SharedTensor2d G1c
Definition: dfocc.h:967
int namo
Definition: dfocc.h:613
SharedTensor2d IijabAA
Definition: dfocc.h:1251
double biggest_kappaA
Definition: dfocc.h:742
int navoBB
Definition: dfocc.h:645
SharedTensor2d IovovAA
Definition: dfocc.h:1269
SharedTensor2d t2
Definition: dfocc.h:1174
void tei_ijab_phys_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:625
void orb_resp_pcg_rhf()
Definition: kappa_orb_resp_pcg.cc:454
void occ_iterations()
Definition: dfocc/occ_iterations.cc:45
void ccsd_t2_prime_amps(SharedTensor2d &U, SharedTensor2d &T)
Definition: ccsd_t2_amps.cc:197
void gfock_cc_vo()
Definition: gfock_vo.cc:191
SharedTensor2d CvirB
Definition: dfocc.h:883
SharedTensor2i oo_idxBB
Definition: dfocc.h:1318
size_t memory
Definition: dfocc.h:688
SharedTensor2d JijabBB
Definition: dfocc.h:1223
int idp_returnB
Definition: dfocc.h:661
SharedTensor2d FsoB
Definition: dfocc.h:893
SharedTensor2d u2p_1
Definition: dfocc.h:1172
SharedTensor1d kappa_barB
Definition: dfocc.h:1103
double EccsdBB
Definition: dfocc.h:797
SharedTensor2d WvoB
Definition: dfocc.h:1083
void ccsdl_3index_intr()
Definition: ccsdl_3index_intr.cc:38
void tei_ijka_chem_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:147
void tei_vovo_chem_ref_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:235
SharedTensor2d IooooBB
Definition: dfocc.h:1262
SharedTensor2d GFB
Definition: dfocc.h:1035
double EccdAB
Definition: dfocc.h:817
SharedTensor2d IooovAB
Definition: dfocc.h:1264
double ** C_pitzerA
Definition: dfocc.h:867
SharedTensor1d p_pcgA
Definition: dfocc.h:1121
SharedTensor2d IooovBB
Definition: dfocc.h:1265
void mp3_WmnijT2AA()
Definition: mp3_W_intr.cc:113
SharedTensor2i ov_idxAA
Definition: dfocc.h:1319
void tei_ovoo_chem_ref_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:123
SharedTensor1d L1c
Definition: dfocc.h:1191
double tol_grad
Definition: dfocc.h:732
void save_mo_to_wfn()
Definition: dfocc/occ_iterations.cc:327
std::string jobtype
Definition: dfocc.h:827
double tol_Eod
Definition: dfocc.h:731
SharedTensor2d CoccA
Definition: dfocc.h:880
void diis(int dimvec, SharedTensor2d &vecs, SharedTensor2d &errvecs, SharedTensor1d &vec_new, SharedTensor1d &errvec_new)
Definition: dfocc/diis.cc:40
SharedTensor2i ai_idxBA
Definition: dfocc.h:1309
SharedTensor2i ij_idxAB
Definition: dfocc.h:1300
void tei_ijkl_anti_symm()
Definition: conv_mo_tei.cc:689
SharedTensor2d IijklAB
Definition: dfocc.h:1246
int nvoAA
Definition: dfocc.h:646
SharedTensor2d cQooA
Definition: dfocc.h:944
SharedTensor2d bQabA
Definition: dfocc.h:936
void z_vector_pcg()
Definition: z_vector_pcg.cc:41
SharedTensor2d JovooAB
Definition: dfocc.h:1242
void b_oo_cd()
Definition: cd_ints.cc:211
void mograd()
Definition: dfocc/mograd.cc:40
SharedTensor2d gQoo
Definition: dfocc.h:1161
SharedTensor2d FabB
Definition: dfocc.h:1203
int navoBA
Definition: dfocc.h:644
void tei_ijkl_phys_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:457
double Escsmp3BB
Definition: dfocc.h:777
void lccdl_energy()
Definition: dfocc/ccl_energy.cc:244
void tei_vovo_chem_ref_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:265
void ldl_pqrs_ints(int dim1, int dim2, SharedTensor2d &bQ)
Definition: df_corr.cc:1313
SharedTensor2d vecsB
Definition: dfocc.h:1154
void mp3_pdm_3index_intr()
Definition: mp3_pdm_3index_intr.cc:38
void tei_ijab_phys()
Definition: conv_mo_tei.cc:526
void ccsd_WabefT2_high_mem()
Definition: ccsd_W_intr.cc:870
void ccsd_WabefT2_low()
Definition: ccsd_W_intr_low.cc:479
SharedTensor2i ia_idxAA
Definition: dfocc.h:1303
void mp2_manager()
Definition: dfocc/manager.cc:350
double Emp3BB
Definition: dfocc.h:772
SharedTensor2d JijkaAA
Definition: dfocc.h:1218
SharedTensor2d DsoA
Definition: dfocc.h:891
void pdm_title()
Definition: dfocc.cc:485
std::shared_ptr< Tensor1i > SharedTensor1i
Definition: tensors.h:59
void ccd_iterations_low()
Definition: ccd_iterations_low.cc:40
double Escsmp3AB
Definition: dfocc.h:779
void tei_cs1_anti_symm_direct(SharedTensor2d &I, SharedTensor2d &J, SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:834
int ab_pair_idxAA(int i, int j)
Definition: pair_index.cc:321
SharedTensor2d IijkaAB
Definition: dfocc.h:1249
void ccsd_WijamT2()
Definition: ccsd_W_intr.cc:299
int nfrzv
Definition: dfocc.h:619
SharedTensor2d G2c_ovA
Definition: dfocc.h:1016
SharedTensor2d bQso
Definition: dfocc.h:921
void ref_energy()
Definition: dfocc/cc_energy.cc:39
SharedTensor2d JiajbAA
Definition: dfocc.h:1224
bool do_ppl_hm
Definition: dfocc.h:864
void df_corr()
Definition: df_corr.cc:119
void tei_oovo_phys_ref_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:360
double Escsmp2BB
Definition: dfocc.h:719
int nso2_
Definition: dfocc.h:635
void tei_pqrs3_anti_symm_direct(SharedTensor2d &K, SharedTensor2d &L, SharedTensor2d &M)
Definition: conv_mo_tei_direct.cc:797
SharedTensor2d G1c_oo
Definition: dfocc.h:963
double biggest_mogradB
Definition: dfocc.h:740
SharedTensor2d bQovA
Definition: dfocc.h:928
SharedTensor2d errvecsA
Definition: dfocc.h:1155
void ccd_WmbejT2()
Definition: ccd_W_intr.cc:160
int naocc2AA
Definition: dfocc.h:636
int nmo
Definition: dfocc.h:602
void effective_mograd_sc()
Definition: effective_mograd.cc:61
void cd_aob_cints()
Definition: df_corr.cc:1669
SharedTensor2d AorbAA
Definition: dfocc.h:1058
void b_oo()
Definition: df_corr.cc:442
SharedTensor2i ab_idxAA
Definition: dfocc.h:1311
void tei_iajb_chem_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:355
SharedTensor1d r_pcg_newB
Definition: dfocc.h:1131
void ccsdl_tau_amps(SharedTensor2d &U, SharedTensor2d &T)
Definition: ccsdl_l2_amps.cc:206
double memory_mb
Definition: dfocc.h:689
void c_oo_ref()
Definition: df_ref.cc:534
void ccsdl_WmbejL2()
Definition: ccsdl_W_intr.cc:816
void b_so_ref(std::shared_ptr< BasisSet > primary_, std::shared_ptr< BasisSet > auxiliary_, std::shared_ptr< BasisSet > zero)
Definition: df_ref.cc:314
int nidp_tot
Definition: dfocc.h:659
int pcg_conver
Definition: dfocc.h:663
int nvoBB
Definition: dfocc.h:649
int ntri_abBB
Definition: dfocc.h:627
SharedTensor1d z_pcgB
Definition: dfocc.h:1119
SharedTensor2d FockB
Definition: dfocc.h:887
void tei_ovov_chem_ref()
Definition: conv_mo_tei_ref.cc:167
SharedTensor2d HmoA
Definition: dfocc.h:884
void tei_ooov_phys_ref_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:348
int natom
Definition: dfocc.h:601
void update_mo()
Definition: dfocc/update_mo.cc:38
SharedTensor1d p_pcg_new
Definition: dfocc.h:1138
double cost_4amp
Definition: dfocc.h:696
int navoAB
Definition: dfocc.h:643
void tei_oooo_phys_ref_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:300
std::string semicanonic
Definition: dfocc.h:834
void tei_ovov_phys_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:745
double Emp3L_old
Definition: dfocc.h:776
void tei_ovov_phys_ref()
Definition: conv_mo_tei_ref.cc:320
int vo_pair_idxAA(int i, int j)
Definition: pair_index.cc:345
SharedTensor2d IaibjAB
Definition: dfocc.h:1258
void ccd_WabefT2_high_mem()
Definition: ccd_W_intr.cc:380
SharedTensor2d cQiaA
Definition: dfocc.h:952
void ccsd_Wabef2T2()
Definition: ccsd_W_intr.cc:704
SharedTensor2d ZlkB
Definition: dfocc.h:1077
double rms_kappaA
Definition: dfocc.h:761
int ia_pair_idxAA(int i, int j)
Definition: pair_index.cc:337
SharedTensor1d sigma_pcgB
Definition: dfocc.h:1125
void ccd_opdm()
Definition: ccd_opdm.cc:39
SharedTensor1d z_pcg_newA
Definition: dfocc.h:1133
void u2_rmp2_direct(SharedTensor2d &U)
Definition: t2_mp2_direct.cc:72
void ccsd_tau_tilde_amps(SharedTensor2d &U, SharedTensor2d &T)
Definition: ccsd_t2_amps.cc:219
SharedTensor2i ij_idxBB
Definition: dfocc.h:1302
void pcg_solver_rhf()
Definition: z_vector_pcg.cc:289
std::string orb_opt_
Definition: dfocc.h:846
void mp3_manager()
Definition: dfocc/manager.cc:2212
double Emp2AB
Definition: dfocc.h:711
void lccd_t2_1st_sc()
Definition: t2_1st_sc.cc:303
SharedTensor2d GFvoA
Definition: dfocc.h:1044
void b_ia_cd()
Definition: cd_ints.cc:249
void ccsd_t2_prime_amps2(SharedTensor2d &U, SharedTensor2d &T)
Definition: ccsd_t2_amps.cc:204
double EccsdLAA
Definition: dfocc.h:804
void tei_ijab_anti_symm()
Definition: conv_mo_tei.cc:815
void ccsdl_Wmbje()
Definition: ccsdl_W_intr.cc:426
SharedTensor2d gQso
Definition: dfocc.h:1159
void oeprop()
Definition: properties.cc:41
Definition: pointgrp.h:106
double EccdBB
Definition: dfocc.h:816
double rms_kappaB
Definition: dfocc.h:762
void lccd_WmbejT2AB()
Definition: lccd_W_intr.cc:465
SharedTensor1d G1c_ii
Definition: dfocc.h:961
void tei_ovov_phys()
Definition: conv_mo_tei.cc:644
SharedTensor2d GtabA
Definition: dfocc.h:996
SharedTensor1d kappa_barA
Definition: dfocc.h:1102
void qchf_manager()
Definition: dfocc/manager.cc:3442
double Emp2AA
Definition: dfocc.h:710
double ElccdAA
Definition: dfocc.h:787
SharedTensor2d cQnvB
Definition: dfocc.h:943
SharedTensor2d t2_1AB
Definition: dfocc.h:1180
double Emp3AB
Definition: dfocc.h:774
void mp2l_energy()
Definition: dfocc/ccl_energy.cc:39
SharedTensor1d zvec_newB
Definition: dfocc.h:1110
double msd_oo_scale
Definition: dfocc.h:763
void tei_oovv_chem_ref_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:153
int ov_pair_idxAA(int i, int j)
Definition: pair_index.cc:329
void dfgrad()
Definition: dfgrad.cc:48
std::string mp2_amp_type_
Definition: dfocc.h:855
int nvoBA
Definition: dfocc.h:648
void kappa_orb_resp()
Definition: dfocc/kappa_orb_resp.cc:40
double EccsdAA
Definition: dfocc.h:796
SharedTensor2d Avo
Definition: dfocc.h:1065
void ccsd_pdm_yQia()
Definition: ccsd_pdm_3index_intr.cc:572
void lccd_WmbejT2AA()
Definition: lccd_W_intr.cc:339
void tei_ijka_phys()
Definition: conv_mo_tei.cc:436
void b_ia()
Definition: df_corr.cc:478
int itr_occ
Definition: dfocc.h:677
void mp3_WabefT2AB()
Definition: mp3_W_intr.cc:946
int exp_int_cutoff
Definition: dfocc.h:666
std::string pcg_beta_type_
Definition: dfocc.h:844
void mp3_WmbejT2AB()
Definition: mp3_W_intr.cc:489
double Esosmp3AB
Definition: dfocc.h:781
void mp3_WmbejT2BB()
Definition: mp3_W_intr.cc:426
void ccsd_mp2_low()
Definition: mp2_direct.cc:272
void c_ov()
Definition: df_corr.cc:674
SharedTensor2d vecsA
Definition: dfocc.h:1153
void back_trans_cc()
Definition: back_trans.cc:420
SharedTensor2d Gaux
Definition: dfocc.h:1164
void ccdl_Wmnij()
Definition: ccdl_W_intr.cc:147
SharedTensor1d p_pcg
Definition: dfocc.h:1123
SharedTensor1d eigooB
Definition: dfocc.h:913
void ccsd_u2_amps2(SharedTensor2d &U, SharedTensor2d &T)
Definition: ccsd_t2_amps.cc:188
SharedTensor2d G1A
Definition: dfocc.h:984
void tei_vvoo_chem_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:340
SharedTensor2d GF
Definition: dfocc.h:1032
SharedTensor2d JooooAB
Definition: dfocc.h:1231
void approx_diag_ekt_mohess_vo()
Definition: kappa_diag_hess.cc:109
SharedTensor2d t2new
Definition: dfocc.h:1175
double cost_ppl_hm
Definition: dfocc.h:698
void trans_oei()
Definition: df_corr.cc:738
SharedTensor2d AIooooAA
Definition: dfocc.h:1284
std::string comput_s2_
Definition: dfocc.h:854
void remove_binary_file(int fileno)
Definition: dfocc/get_moinfo.cc:478
void mp3_WmnijT2AB()
Definition: mp3_W_intr.cc:259
void get_moinfo()
Definition: dfocc/get_moinfo.cc:48
std::map< std::string, SharedMatrix > gradients
Definition: dfocc.h:598
int nshell
Definition: dfocc.h:617
SharedTensor2d GFtvvA
Definition: dfocc.h:1050
void tei_ijab_phys_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:613
SharedTensor2d G2c_ooA
Definition: dfocc.h:1014
void ccsd_WabefT2_ldl()
Definition: ccsd_W_intr.cc:1142
void ccsdl_WijmnL2()
Definition: ccsdl_W_intr.cc:235
double EccdLAB
Definition: dfocc.h:822
SharedTensor2d WorbB
Definition: dfocc.h:1056
std::shared_ptr< Tensor2d > SharedTensor2d
Definition: tensors.h:57
void tei_oovv_chem_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:297
int nvir2AB
Definition: dfocc.h:654
int nso
Definition: dfocc.h:606
void tei_ovov_phys_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:733
SharedTensor2d ZdcB
Definition: dfocc.h:1081
int nirreps
Definition: dfocc.h:616
SharedTensor2d GFvv
Definition: dfocc.h:1039
std::string reference_
Definition: dfocc.h:826
std::string do_scs
Definition: dfocc.h:838
int cc_maxiter
Definition: dfocc.h:671
double reg_param
Definition: dfocc.h:764
int naoccB
Definition: dfocc.h:612
double Elccd_old
Definition: dfocc.h:786
int npop
Definition: dfocc.h:620
int navir2BB
Definition: dfocc.h:641
void gfock_vv()
Definition: gfock_vv.cc:39
SharedTensor1i idpcolB
Definition: dfocc.h:1150
int get_rotation_block(std::string rotblock)
Definition: pair_index.cc:361
SharedTensor1d zvec_newA
Definition: dfocc.h:1109
SharedTensor2d G1c_voA
Definition: dfocc.h:978
void mp2_energy()
Definition: dfocc/cc_energy.cc:69
void tei_ooov_chem_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:177
void tei_ijka_chem_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:117
double rms_l2
Definition: dfocc.h:754
void ccsd_WabefT2()
Definition: ccsd_W_intr.cc:568
int conver
Definition: dfocc.h:670
SharedTensor2d FtabB
Definition: dfocc.h:1209
SharedTensor2d bQabB
Definition: dfocc.h:937
std::string dertype
Definition: dfocc.h:828
int naocc2BB
Definition: dfocc.h:638
void c_ij()
Definition: df_corr.cc:602
SharedTensor2d FovA
Definition: dfocc.h:906
SharedTensor2d G1
Definition: dfocc.h:968
SharedTensor2d Gaux_ref
Definition: dfocc.h:1165
SharedTensor2d ZvoB
Definition: dfocc.h:1071
SharedTensor2d cQvvA
Definition: dfocc.h:948
int do_diis_
Definition: dfocc.h:675
int * T
Definition: stringlist.cc:66
SharedTensor2d GFvvA
Definition: dfocc.h:1046
void build_uhf_mohess(SharedTensor2d &Aorb_)
Definition: dfocc/z_vector.cc:260
int ntri_anti_abBB
Definition: dfocc.h:631
void cd_mp2_manager()
Definition: manager_cd.cc:250
void ccsd_manager_cd()
Definition: manager_cd.cc:322
void ccl_energy()
Definition: dfocc/ccl_energy.cc:379
void ccd_mp2_low()
Definition: mp2_direct.cc:536
double cost_3amp
Definition: dfocc.h:695
SharedTensor2d l1newB
Definition: dfocc.h:1195
void mp3_WmbejT2()
Definition: mp3_W_intr.cc:292
SharedTensor2d Aoo
Definition: dfocc.h:1064
void lccd_WmbejT2BB()
Definition: lccd_W_intr.cc:402
SharedTensor2d AIooovAA
Definition: dfocc.h:1286
double Emp3L
Definition: dfocc.h:775
double ElccdAB
Definition: dfocc.h:789
int noccB
Definition: dfocc.h:608
void tei_iajb_chem()
Definition: conv_mo_tei.cc:295
void tei_oooo_chem_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:102
SharedTensor2d Aaibj
Definition: dfocc.h:1061
SharedTensor2d bQnvA
Definition: dfocc.h:924
void trans_mp2()
Definition: df_corr.cc:103
void ccsd_tpdm()
Definition: ccsd_tpdm.cc:39
int nocc2AB
Definition: dfocc.h:651
SharedTensor2d GiaA
Definition: dfocc.h:990
SharedTensor1d residualB
Definition: dfocc.h:1143
SharedTensor2d FooA
Definition: dfocc.h:904
void lccd_WabefT2BB()
Definition: lccd_W_intr.cc:823
SharedTensor2d G2c_iaA
Definition: dfocc.h:1010
void prepare4grad()
Definition: prepare4grad.cc:39
void lccd_WabefT2AA()
Definition: lccd_W_intr.cc:724
std::string guess_type_
Definition: dfocc.h:856
SharedTensor2d cQnvA
Definition: dfocc.h:942
double biggest_mogradA
Definition: dfocc.h:739
void tei_vovo_phys_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:757
SharedTensor2d t2_1newBB
Definition: dfocc.h:1184
void trans_ref()
Definition: df_ref.cc:56
SharedTensor2d G1c_voB
Definition: dfocc.h:979
double Ecc_rdm
Definition: dfocc.h:717
SharedTensor2d Aorb
Definition: dfocc.h:1057
void c_ov_ref()
Definition: df_ref.cc:557
SharedTensor2d JiajbAB
Definition: dfocc.h:1225
SharedTensor2i ai_idxAA
Definition: dfocc.h:1307
SharedTensor2i ia_idxBA
Definition: dfocc.h:1305
void ccsd_WabefT2_cd()
Definition: ccsd_W_intr.cc:1008
std::string qchf_
Definition: dfocc.h:857
SharedTensor2d ZcdA
Definition: dfocc.h:1078
void ccd_3index_intr()
Definition: ccd_3index_intr.cc:38
void tei_ovov_chem_ref_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:196
double EccdLBB
Definition: dfocc.h:821
void lccd_manager_cd()
Definition: manager_cd.cc:2843
void lccd_t2_amps()
Definition: lccd_t2_amps.cc:38
SharedTensor2d G2c
Definition: dfocc.h:1007
SharedTensor1d r_pcg
Definition: dfocc.h:1117
double Esosmp2AB
Definition: dfocc.h:722
SharedTensor2d JoovvAB
Definition: dfocc.h:1237
int time4grad
Definition: dfocc.h:679
void tei_oooo_chem()
Definition: conv_mo_tei.cc:73
SharedTensor2d G1cA
Definition: dfocc.h:982
std::shared_ptr< DIISManager > ccsdDiisManagerBB
Definition: dfocc.h:593
void oei_grad()
Definition: oei_grad.cc:52
double EccsdLAB
Definition: dfocc.h:806
SharedTensor2d AvoA
Definition: dfocc.h:1068
void c_vv()
Definition: df_corr.cc:718
SharedTensor2d GijB
Definition: dfocc.h:987
double Emp2
Definition: dfocc.h:707
SharedTensor2d IijakAB
Definition: dfocc.h:1257
void tei_ooov_chem_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:192
void t2_2nd_sc()
Definition: dfocc/t2_2nd_sc.cc:38
int charge
Definition: dfocc.h:668
void olccd_manager_cd()
Definition: manager_cd.cc:2581
void b_ov()
Definition: df_corr.cc:504
SharedTensor2d bQooA
Definition: dfocc.h:926
void tei_oovv_phys_ref_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:396
SharedTensor2d G1c_ab
Definition: dfocc.h:960
void ccsd_u2_amps(SharedTensor2d &U, SharedTensor2d &T)
Definition: ccsd_t2_amps.cc:179
void gfock_cc_oo()
Definition: gfock_oo.cc:205
double Esosmp2
Definition: dfocc.h:723
void tei_chem_direct(SharedTensor2d &K, SharedTensor2d &L, SharedTensor2d &M)
Definition: conv_mo_tei_direct.cc:812
SharedTensor2d JijklBB
Definition: dfocc.h:1217
std::string level_shift
Definition: dfocc.h:830
SharedTensor2d G2c_ab
Definition: dfocc.h:1002
void tpdm_tilde_cc()
Definition: tpdm_tilde.cc:271
double Eccsd_at
Definition: dfocc.h:809
SharedTensor2d HvvB
Definition: dfocc.h:903
std::string occ_orb_energy
Definition: dfocc.h:837
std::string read_scf_3index
Definition: dfocc.h:851
void tei_ovov_chem_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:394
std::string ekt_ip_
Definition: dfocc.h:845
void semi_canonic()
Definition: dfocc/semi_canonic.cc:39
void tei_ijkl_phys_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:445
void ccd_iterations()
Definition: ccd_iterations.cc:40
SharedTensor2d ZlkA
Definition: dfocc.h:1076
SharedTensor2d KorbB
Definition: dfocc.h:1089
SharedTensor2d IijabBB
Definition: dfocc.h:1253
void tei_ijkl_chem_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:63
SharedTensor2d ZcdB
Definition: dfocc.h:1079
void tei_ooov_phys_ref_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:324
double Escf
Definition: dfocc.h:704
double cost_amp
Definition: dfocc.h:693
SharedTensor2d WvoA
Definition: dfocc.h:1082
void effective_mograd()
Definition: effective_mograd.cc:39
void mp2_direct()
Definition: mp2_direct.cc:39
void omp2_5_manager()
Definition: dfocc/manager.cc:2444
SharedTensor2d bQiaA
Definition: dfocc.h:934
SharedTensor2d G1c_ijA
Definition: dfocc.h:970
void lccd_WabefT2AB()
Definition: lccd_W_intr.cc:922
SharedTensor1d p_pcgB
Definition: dfocc.h:1122
SharedTensor2d G2c_ij
Definition: dfocc.h:1000
int nincore_amp
Definition: dfocc.h:686
SharedTensor2d G1c_vvA
Definition: dfocc.h:980
void tei_ijkl_phys_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:433
std::shared_ptr< Tensor1d > SharedTensor1d
Definition: tensors.h:54
SharedTensor1d kappa_newB
Definition: dfocc.h:1105
double Elccd
Definition: dfocc.h:785
void tei_ovov_phys_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:721
int naocc2AB
Definition: dfocc.h:637
double E_t
Definition: dfocc.h:808
void gwh()
Definition: qchf.cc:432
void b_so_non_zero()
Definition: df_corr.cc:765
SharedTensor2d FsoA
Definition: dfocc.h:892
SharedTensor2d G2c_ijA
Definition: dfocc.h:1008
SharedTensor1d g1Qt2
Definition: dfocc.h:1029
void ccsdl_t_manager()
Definition: dfocc/manager.cc:1250
void mp3_WmnijT2()
Definition: mp3_W_intr.cc:38
void tei_oovv_anti_symm_ref()
Definition: conv_mo_tei_ref.cc:429
int ij_pair_idxAA(int i, int j)
Definition: pair_index.cc:305
SharedTensor2d cQso
Definition: dfocc.h:939
void ccsd_3index_intr()
Definition: ccsd_3index_intr.cc:38
void ccsd_iterations_low()
Definition: ccsd_iterations_low.cc:40
void ccsd_mp2()
Definition: mp2_direct.cc:162
double mu_ls
Definition: dfocc.h:755
int nvir2BB
Definition: dfocc.h:655
void formJ(std::shared_ptr< BasisSet > auxiliary_, std::shared_ptr< BasisSet > zero)
Definition: df_corr.cc:147
SharedTensor2d UorbB
Definition: dfocc.h:1087
void fc_grad_terms()
Definition: effective_mograd.cc:229
void tei_iajb_chem_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:379
std::shared_ptr< DIISManager > ccsdDiisManagerAB
Definition: dfocc.h:594
SharedTensor2d JoovvBB
Definition: dfocc.h:1238
void vv_grad_terms()
Definition: effective_mograd.cc:1227
void ccd_F_intr()
Definition: ccd_F_intr.cc:38
void trans_corr()
Definition: df_corr.cc:53
SharedTensor2d AooA
Definition: dfocc.h:1066
SharedTensor1d Wvo_vecA
Definition: dfocc.h:1112
SharedTensor2i vo_idxAA
Definition: dfocc.h:1322
SharedTensor1d dQ
Definition: dfocc.h:1295
SharedTensor2i vo_idxAB
Definition: dfocc.h:1323
int exp_cutoff
Definition: dfocc.h:665
void ccsdl_Wmnie()
Definition: ccsdl_W_intr.cc:492
void tei_ooov_phys_ref_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:336
SharedTensor2d CaoccA
Definition: dfocc.h:876
SharedTensor2d cQiaB
Definition: dfocc.h:953
int itr_pcg
Definition: dfocc.h:678
void fock()
Definition: dfocc/fock.cc:39
void t2AA_ump2_direct(SharedTensor2d &T)
Definition: t2_mp2_direct.cc:93
SharedTensor1d g1Q
Definition: dfocc.h:1025
SharedTensor2i vo_idxBB
Definition: dfocc.h:1324
SharedTensor2d Dso
Definition: dfocc.h:890
int navir2AA
Definition: dfocc.h:639
SharedTensor1d DQvecA
Definition: dfocc.h:1294
void tei_oovv_phys_ref_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:384
void ccsd_Wabef2T2_low()
Definition: ccsd_W_intr_low.cc:613
SharedTensor2i ov_idxAB
Definition: dfocc.h:1320
double e3_scale
Definition: dfocc.h:749
bool df_ints_incore
Definition: dfocc.h:862
void tei_iajb_anti_symm()
Definition: conv_mo_tei.cc:878
void tei_ovov_phys_ref_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:432
SharedTensor2d GFvoB
Definition: dfocc.h:1045
int vv_pair_idxAA(int i, int j)
Definition: pair_index.cc:313
double Eelec
Definition: dfocc.h:703
void omp2_5_manager_cd()
Definition: manager_cd.cc:2112
void z_vector_vv()
Definition: effective_mograd.cc:131
void tei_ooov_chem()
Definition: conv_mo_tei.cc:154
std::string cc_lambda_
Definition: dfocc.h:858
SharedTensor2d l2
Definition: dfocc.h:1176
void tei_ijka_phys_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:517
SharedTensor2d t2_1newAB
Definition: dfocc.h:1183
SharedTensor1d kappaA
Definition: dfocc.h:1100
void z_vector_solver()
Definition: z_vector_solver.cc:37
SharedTensor2i ai_idxBB
Definition: dfocc.h:1310
double Escsmp3AA
Definition: dfocc.h:778
double Emp2L
Definition: dfocc.h:712
void ccsd_t2_amps()
Definition: ccsd_t2_amps.cc:38
double EccdLAA
Definition: dfocc.h:820
int orbs_already_opt
Definition: dfocc.h:684
void effective_pdm_gfm()
Definition: prepare4grad.cc:547
std::string freeze_core_
Definition: dfocc.h:852
SharedTensor1d wog
Definition: dfocc.h:1094
void omp3_manager()
Definition: dfocc/manager.cc:1909
SharedTensor2d t2_1newAA
Definition: dfocc.h:1182
int ntri_anti_ijBB
Definition: dfocc.h:629
double sc_ls
Definition: dfocc.h:756
SharedTensor2i ov_idxBB
Definition: dfocc.h:1321
void lccd_manager()
Definition: dfocc/manager.cc:3231
SharedTensor2d ZklB
Definition: dfocc.h:1075
void sigma_rhf(SharedTensor1d &sigma, SharedTensor1d &p_vec)
Definition: z_vector_pcg.cc:520
SharedTensor2d IovovAB
Definition: dfocc.h:1270
SharedTensor2d Cmo_refA
Definition: dfocc.h:874
void ccsdl_WabefL2_high_mem()
Definition: ccsdl_W_intr.cc:1140
SharedTensor1d z_pcgA
Definition: dfocc.h:1118
void tei_abij_chem_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:282
int ntri_ijBB
Definition: dfocc.h:625
void ccsd_canonic_triples_hm()
Definition: ccsd_triples.cc:310
SharedTensor2d FtijB
Definition: dfocc.h:1207
SharedTensor2d l1B
Definition: dfocc.h:1193
SharedTensor2d FvoA
Definition: dfocc.h:908
void gfock_ov()
Definition: gfock_ov.cc:39
double s2_resp
Definition: dfocc.h:765
double cost_ampBB
Definition: dfocc.h:691
void ccd_WabefT2_low()
Definition: ccd_W_intr_low.cc:293
SharedTensor2i ia_idxAB
Definition: dfocc.h:1304
void tei_pqrs2_anti_symm_direct(SharedTensor2d &K, SharedTensor2d &L)
Definition: conv_mo_tei_direct.cc:783
void tei_ijka_chem_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:132
SharedTensor1i idprowB
Definition: dfocc.h:1148
SharedTensor2d WorbA
Definition: dfocc.h:1055
void ccd_manager_cd()
Definition: manager_cd.cc:1340
void ccsd_F_intr()
Definition: ccsd_F_intr.cc:38
SharedTensor2i so_idx
Definition: dfocc.h:1298
void tei_oovo_phys_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:589
void t2_rmp2_direct(SharedTensor2d &T)
Definition: t2_mp2_direct.cc:39
SharedTensor2d JijkaBB
Definition: dfocc.h:1220
SharedTensor2d JijklAB
Definition: dfocc.h:1216
SharedTensor2d JooooBB
Definition: dfocc.h:1232
void ccd_WabefT2()
Definition: ccd_W_intr.cc:252
void tei_ijka_anti_symm()
Definition: conv_mo_tei.cc:751
double Eccsd
Definition: dfocc.h:794
SharedTensor2d GFovB
Definition: dfocc.h:1043
SharedTensor1d z_pcg_newB
Definition: dfocc.h:1134
void tei_ooov_phys_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:577
void tei_ovoo_chem_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:222
void tei_oooo_anti_symm_ref()
Definition: conv_mo_tei_ref.cc:365
void tei_iajb_phys_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:685
void ccdl_WijmnL2()
Definition: ccdl_W_intr.cc:223
void ccd_mp2()
Definition: mp2_direct.cc:401
SharedTensor2d FabA
Definition: dfocc.h:1202
void tei_pqrs_anti_symm_direct(SharedTensor2d &K, SharedTensor2d &L)
Definition: conv_mo_tei_direct.cc:769
int mo_optimized
Definition: dfocc.h:683
void tei_ovov_chem_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:418
SharedTensor2d bQooB
Definition: dfocc.h:927
void kappa_qchf()
Definition: qchf.cc:545
double EccL
Definition: dfocc.h:716
double EccsdL
Definition: dfocc.h:803
SharedTensor2i ab_idxBA
Definition: dfocc.h:1313
SharedTensor1d T1c
Definition: dfocc.h:1190
void kappa_orb_resp_pcg()
Definition: kappa_orb_resp_pcg.cc:40
double rms_kappa
Definition: dfocc.h:760
SharedTensor2d IijklBB
Definition: dfocc.h:1247
void tei_oovv_chem_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:325
std::string rotation_blocks
Definition: dfocc.h:847
int naoccA
Definition: dfocc.h:611
void tei_ijkl_chem_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:51
SharedTensor2d JvvooAB
Definition: dfocc.h:1243
double int_cutoff_
Definition: dfocc.h:730
void ccsd_tau_amps(SharedTensor2d &U, SharedTensor2d &T)
Definition: ccsd_t2_amps.cc:211
void ref_grad()
Definition: ref_grad.cc:54
void ccsd_F_intr_low()
Definition: ccsd_F_intr_low.cc:38
void b_ov_cd()
Definition: cd_ints.cc:275
std::string conv_tei_type
Definition: dfocc.h:848
double ElccdL_old
Definition: dfocc.h:791
void ccd_WmnijT2()
Definition: ccd_W_intr.cc:38
void zvec_solver_rhf()
Definition: z_vector_solver.cc:355
SharedTensor1d zvectorB
Definition: dfocc.h:1108
SharedTensor2d IijabAB
Definition: dfocc.h:1252
double ElccdL
Definition: dfocc.h:790
void ccsd_t_manager()
Definition: dfocc/manager.cc:869
SharedTensor2d JijabAA
Definition: dfocc.h:1221
SharedTensor2d t1newA
Definition: dfocc.h:1188
void trans_cd_mp2()
Definition: cd_ints.cc:103
std::string triples_iabc_type_
Definition: dfocc.h:860
double Emp3
Definition: dfocc.h:771
double sos_scale
Definition: dfocc.h:747
void ccsdl_LijmeL2_high_mem()
Definition: ccsdl_W_intr.cc:869
void fock_so()
Definition: fock_so.cc:41
SharedTensor2d FiaB
Definition: dfocc.h:1205
void ccsd_opdm()
Definition: ccsd_opdm.cc:39
SharedTensor2d GaiB
Definition: dfocc.h:993
SharedTensor1d residualA
Definition: dfocc.h:1142
void tei_ijkl_chem_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:39
void tei_ovov_chem()
Definition: conv_mo_tei.cc:330
void tei_ooov_phys_ref()
Definition: conv_mo_tei_ref.cc:238
void ccsdl_Wmnij()
Definition: ccsdl_W_intr.cc:147
SharedTensor1d Minv_pcgB
Definition: dfocc.h:1128
double cost_ampAB
Definition: dfocc.h:692
SharedTensor2d FijA
Definition: dfocc.h:1200
SharedTensor2d errvecsB
Definition: dfocc.h:1156
SharedTensor2d GiaB
Definition: dfocc.h:991
void cd_ints()
Definition: cd_ints.cc:119
SharedTensor2d G2c_ia
Definition: dfocc.h:1001
SharedTensor1d r_pcgA
Definition: dfocc.h:1115
void update_hfmo()
Definition: update_hfmo.cc:38
int num_vecs
Definition: dfocc.h:674
void omp2_manager()
Definition: dfocc/manager.cc:43
SharedTensor2d GFao
Definition: dfocc.h:1033
double EccsdLBB
Definition: dfocc.h:805
SharedTensor2d AIijklBB
Definition: dfocc.h:1276
double Etotal
Definition: dfocc.h:706
void gfock_oo()
Definition: gfock_oo.cc:39
SharedTensor2d JooovBB
Definition: dfocc.h:1235
void tei_ooov_chem_ref()
Definition: conv_mo_tei_ref.cc:73
SharedTensor2d Hso
Definition: dfocc.h:888
int nidp
Definition: dfocc.h:658
int nidpB
Definition: dfocc.h:657
void tei_oooo_chem_ref_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:39
Definition: liboptions.h:355
int nao_nz
Definition: dfocc.h:604
int ntri_anti_ijAA
Definition: dfocc.h:628
double ElccdBB
Definition: dfocc.h:788
SharedTensor2d IoovvAA
Definition: dfocc.h:1266
void effective_pdms()
Definition: prepare4grad.cc:77
SharedTensor2d G2c_ooB
Definition: dfocc.h:1015
SharedTensor2d G2c_ov
Definition: dfocc.h:1004
std::string orb_resp_solver_
Definition: dfocc.h:843
SharedTensor2d AIoovvAA
Definition: dfocc.h:1288
SharedTensor2d ZovB
Definition: dfocc.h:1073
double ** J_mhalf
Definition: dfocc.h:869
void ccsd_WmnijT2()
Definition: ccsd_W_intr.cc:38
SharedTensor2d AIovovBB
Definition: dfocc.h:1291
double tol_pcg
Definition: dfocc.h:734
void mp3_t2_1st_gen()
Definition: t2_1st_gen.cc:265
SharedTensor2d AIijabBB
Definition: dfocc.h:1280
void tei_oovv_phys_ref_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:372
SharedTensor2d GFvo
Definition: dfocc.h:1038
SharedTensor2d CavirA
Definition: dfocc.h:878
double DE
Definition: dfocc.h:728
void tei_ooov_chem_ref_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:108
int navirB
Definition: dfocc.h:615
SharedTensor1d r_pcgB
Definition: dfocc.h:1116
void c_ia()
Definition: df_corr.cc:650
SharedTensor2i oo_idxAA
Definition: dfocc.h:1316
void tei_oooo_phys_ref_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:288
void tei_ijka_phys_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:529
void build_rhf_mohess(SharedTensor2d &Aorb_)
Definition: dfocc/z_vector.cc:199
void mp2_5_manager_cd()
Definition: manager_cd.cc:2403
void tei_ijab_chem_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:237
int nvirB
Definition: dfocc.h:610
SharedTensor2d JovovBB
Definition: dfocc.h:1240
void tei_vovo_phys_ref_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:444
SharedTensor2d G1c_vv
Definition: dfocc.h:966
SharedTensor1d kappa
Definition: dfocc.h:1099
double EccsdL_old
Definition: dfocc.h:802
SharedTensor1d g1Qt
Definition: dfocc.h:1028
void tei_ooov_chem_ref_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:93
void idp_hf()
Definition: qchf.cc:318
void ccsdl_l1_amps()
Definition: ccsdl_l1_amps.cc:38
void ccd_pdm_3index_intr()
Definition: ccd_pdm_3index_intr.cc:38
SharedTensor2d HvoA
Definition: dfocc.h:900
void pair_index()
Definition: pair_index.cc:41
SharedTensor2d AIijkaAA
Definition: dfocc.h:1277
SharedTensor2d cQovA
Definition: dfocc.h:946
double Enuc
Definition: dfocc.h:702
SharedTensor2d AIiajbAA
Definition: dfocc.h:1281
SharedTensor2d G2c_vv
Definition: dfocc.h:1006
SharedTensor2d DQmatA
Definition: dfocc.h:895
std::string orth_type
Definition: dfocc.h:832
SharedTensor2i ab_idxBB
Definition: dfocc.h:1314
SharedTensor1d wog_intA
Definition: dfocc.h:1097
SharedTensor2d GFvvB
Definition: dfocc.h:1047
SharedTensor2d bQvvB
Definition: dfocc.h:931
void tei_aibj_phys_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:709
SharedTensor1d kappa_newA
Definition: dfocc.h:1104
SharedTensor1i idprowA
Definition: dfocc.h:1147
SharedTensor2d bQiaB
Definition: dfocc.h:935
void mp3_WmbejT2AA()
Definition: mp3_W_intr.cc:355
void tei_oooo_phys_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:481
bool t2_incore
Definition: dfocc.h:863
SharedTensor2d GFoo
Definition: dfocc.h:1036
void cd_abcd_xints()
Definition: df_corr.cc:2063
double biggest_kappa
Definition: dfocc.h:741
double EcorrL
Definition: dfocc.h:715
SharedTensor2d GaiA
Definition: dfocc.h:992
SharedTensor1d wog_intB
Definition: dfocc.h:1098
void t2_1st_sc()
Definition: t2_1st_sc.cc:39
SharedTensor2d CoccB
Definition: dfocc.h:881
void ccdl_Wmbej()
Definition: ccdl_W_intr.cc:353
SharedTensor1d dr_pcgB
Definition: dfocc.h:1140
SharedTensor1d eigvvA
Definition: dfocc.h:914
void tei_ijab_phys_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:601
SharedTensor2d bQijA
Definition: dfocc.h:932
void tei_oooo_phys()
Definition: conv_mo_tei.cc:400
int nvir2AA
Definition: dfocc.h:653
virtual double compute_energy()
Compute energy. Subclasses override this function to compute its energy.
Definition: dfocc.cc:504
SharedTensor2d AorbAB
Definition: dfocc.h:1059
SharedTensor2d GijA
Definition: dfocc.h:986
double biggest_kappaB
Definition: dfocc.h:743
double rms_t2BB
Definition: dfocc.h:753
void lccd_WmnijT2AB()
Definition: lccd_W_intr.cc:245
SharedTensor1d eps_orbA
Definition: dfocc.h:916
void tei_ijab_chem_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:267
void tei_oovv_chem_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:312
void ccdl_iterations()
Definition: ccdl_iterations.cc:40
void b_so(std::shared_ptr< BasisSet > primary_, std::shared_ptr< BasisSet > auxiliary_, std::shared_ptr< BasisSet > zero)
Definition: df_corr.cc:269
double cost_5amp
Definition: dfocc.h:697
SharedTensor2d cQnoA
Definition: dfocc.h:940
double tol_t2
Definition: dfocc.h:733
SharedTensor2d G2c_vvA
Definition: dfocc.h:1020
SharedTensor2d GabB
Definition: dfocc.h:989
void olccd_manager()
Definition: dfocc/manager.cc:2958
SharedTensor2d gQon_ref
Definition: dfocc.h:1163
void ccdl_WabefL2()
Definition: ccdl_W_intr.cc:482
SharedTensor2d Worb
Definition: dfocc.h:1054
void tei_ooov_anti_symm_ref()
Definition: conv_mo_tei_ref.cc:397
SharedTensor2d JoovvAA
Definition: dfocc.h:1236
void ccd_3index_intr_low()
Definition: ccd_3index_intr_low.cc:38
int ai_pair_idxAA(int i, int j)
Definition: pair_index.cc:353
void title_grad()
Definition: dfocc.cc:407
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:49
void tei_oovv_phys_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:649
SharedTensor1d kappaB
Definition: dfocc.h:1101
int pcg_maxiter
Definition: dfocc.h:673
void tei_oovv_phys_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:637
void tei_ijka_chem()
Definition: conv_mo_tei.cc:107
void tei_phys_direct(SharedTensor2d &I, SharedTensor2d &K, SharedTensor2d &L, SharedTensor2d &M)
Definition: conv_mo_tei_direct.cc:822
void tei_ijak_phys_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:541
SharedTensor2d AIovovAA
Definition: dfocc.h:1290
void tei_ooov_phys()
Definition: conv_mo_tei.cc:481
void separable_tpdm()
Definition: separable_tpdm.cc:39
SharedTensor1d Minv_pcg
Definition: dfocc.h:1129
void tei_grad_corr()
Definition: tei_grad_corr.cc:51
SharedTensor2d G1c_ij
Definition: dfocc.h:958
SharedTensor2d IvovoAB
Definition: dfocc.h:1273
int trans_ab
Definition: dfocc.h:682
SharedTensor2d JooovAA
Definition: dfocc.h:1233
SharedTensor2d JovovAB
Definition: dfocc.h:1241
void sigma_uhf(SharedTensor1d &sigma_A, SharedTensor1d &sigma_B, SharedTensor1d &p_vecA, SharedTensor1d &p_vecB)
Definition: z_vector_pcg.cc:591
void ccsdl_VmnijL2()
Definition: ccsdl_W_intr.cc:38
SharedTensor2d KsqrA
Definition: dfocc.h:1090
void b_ij()
Definition: df_corr.cc:418
SharedTensor2d GtabB
Definition: dfocc.h:997
double tol_ldl
Definition: dfocc.h:735
SharedTensor2d FooB
Definition: dfocc.h:905
SharedTensor2d GFtvvB
Definition: dfocc.h:1051
void s2_response()
Definition: s2_response.cc:41
SharedTensor2d cQijB
Definition: dfocc.h:951
void mp3_manager_cd()
Definition: manager_cd.cc:1908
SharedTensor1d eigvvB
Definition: dfocc.h:915
int nocc2BB
Definition: dfocc.h:652
SharedTensor2d l2new
Definition: dfocc.h:1177
SharedMatrix bQnn
Definition: dfocc.h:1329
double Emp3AA
Definition: dfocc.h:773
SharedTensor2d GFov
Definition: dfocc.h:1037
SharedTensor2d G2cB
Definition: dfocc.h:1023
int mo_pair_idx(int i, int j)
Definition: pair_index.cc:289
SharedTensor2d GFooB
Definition: dfocc.h:1041
double EccdAA
Definition: dfocc.h:815
SharedTensor2d JabijAB
Definition: dfocc.h:1228
Simple wavefunction base class.
Definition: wavefunction.h:84
SharedTensor2d bQnvB
Definition: dfocc.h:925
void mp3_WabefT2BB()
Definition: mp3_W_intr.cc:847
SharedTensor2d AIooooBB
Definition: dfocc.h:1285
void tei_oovv_phys_ref()
Definition: conv_mo_tei_ref.cc:283
void tei_oooo_chem_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:90
double Eccsd_old
Definition: dfocc.h:795
void tei_ooov_chem_ref_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:78
void title()
Definition: dfocc.cc:341
SharedTensor2d JooovAB
Definition: dfocc.h:1234
void tei_ovov_phys_ref_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:420
void b_vv()
Definition: df_corr.cc:566
SharedTensor2d G2c_ovB
Definition: dfocc.h:1017
void gfock_cc_ov()
Definition: gfock_ov.cc:184
SharedTensor2d G2c_voA
Definition: dfocc.h:1018
void tei_iajb_phys_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:697
void ccsd_iterations()
Definition: ccsd_iterations.cc:40
std::string do_sos
Definition: dfocc.h:839
void tei_oooo_phys_ref()
Definition: conv_mo_tei_ref.cc:201
double rms_t1A
Definition: dfocc.h:800
void omp3_manager_cd()
Definition: manager_cd.cc:1615
double Escsmp2AB
Definition: dfocc.h:721
void mp2_5_manager()
Definition: dfocc/manager.cc:2745
int nidpA
Definition: dfocc.h:656
int ntri_abAA
Definition: dfocc.h:626
void z_vector()
Definition: dfocc/z_vector.cc:40
void tei_oooo_phys_ref_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:312
std::string wfn_type_
Definition: dfocc.h:842
int nQ_cd
Definition: dfocc.h:634
void df_ref()
Definition: df_ref.cc:89
SharedTensor1d eps_orbB
Definition: dfocc.h:917
SharedTensor1i idpcolA
Definition: dfocc.h:1149
int so_pair_idx(int i, int j)
Definition: pair_index.cc:281
SharedTensor2d G1c_ooB
Definition: dfocc.h:975
void tei_vvoo_chem_ref_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:181
SharedTensor2d AIooovBB
Definition: dfocc.h:1287
SharedTensor2d G1c_abA
Definition: dfocc.h:972
double s2_ref
Definition: dfocc.h:768
void back_trans()
Definition: back_trans.cc:38
void tei_ooov_chem_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:207
void tei_oooo_chem_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:78
void tei_ovov_anti_symm_ref()
Definition: conv_mo_tei_ref.cc:461
void sep_tpdm_cc()
Definition: separable_tpdm.cc:402
int print_
Definition: dfocc.h:669
SharedTensor2d ZvoA
Definition: dfocc.h:1070
void gfock_vo()
Definition: gfock_vo.cc:39
SharedTensor2d cQovB
Definition: dfocc.h:947
SharedTensor1d wogA
Definition: dfocc.h:1095
void ccsdl_l2_amps()
Definition: ccsdl_l2_amps.cc:38
SharedTensor2d FvvA
Definition: dfocc.h:910
SharedWavefunction dfoccwave(SharedWavefunction, Options &)
Definition: dfocc/main.cc:35
SharedTensor2d IiajbAB
Definition: dfocc.h:1255
SharedTensor2d FockA
Definition: dfocc.h:886
SharedTensor2d AIijklAA
Definition: dfocc.h:1275
SharedTensor2d Jmhalf
Definition: dfocc.h:920
SharedTensor2d KsqrB
Definition: dfocc.h:1091
SharedTensor2d JiajbBB
Definition: dfocc.h:1226
double lshift_parameter
Definition: dfocc.h:744
SharedTensor2d bQovB
Definition: dfocc.h:929
SharedTensor2d gQoo_ref
Definition: dfocc.h:1162
SharedTensor2d bQijB
Definition: dfocc.h:933
SharedTensor2d HovB
Definition: dfocc.h:899
SharedTensor1d residual
Definition: dfocc.h:1144
SharedTensor2d HovA
Definition: dfocc.h:898
SharedTensor2d Aijkl
Definition: dfocc.h:1063
double Escsnmp2
Definition: dfocc.h:724
SharedTensor2d CvirA
Definition: dfocc.h:882
void oo_grad_terms()
Definition: effective_mograd.cc:776
void omp2_opdm()
Definition: omp2_opdm.cc:39
double cutoff
Definition: dfocc.h:729
void ccsd_canonic_triples_disk()
Definition: ccsd_triples.cc:552
void ccsd_canonic_triples()
Definition: ccsd_triples.cc:42
void tei_iajb_chem_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:367
SharedTensor1d G1c_aa
Definition: dfocc.h:962
double Escsmp2AA
Definition: dfocc.h:720
void tei_ovov_anti_symm()
Definition: conv_mo_tei.cc:917
void tei_oovv_phys_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:661
SharedTensor1d gQt
Definition: dfocc.h:1198
void lccd_WmbejT2()
Definition: lccd_W_intr.cc:276
SharedTensor2d G1c_ovA
Definition: dfocc.h:976
void ccsd_pdm_3index_intr()
Definition: ccsd_pdm_3index_intr.cc:38
double Eccsd_t
Definition: dfocc.h:807
SharedTensor2d t2_1
Definition: dfocc.h:1169
void tei_oooo_phys_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:493
void cg_solver()
Definition: z_vector_cg.cc:268
void ccsd_canonic_triples_grad()
Definition: ccsd_triples.cc:841
SharedTensor2d HvvA
Definition: dfocc.h:902
double s2_proj
Definition: dfocc.h:766
void approx_diag_hf_mohess_vo()
Definition: kappa_diag_hess.cc:39
int navirA
Definition: dfocc.h:614
void gftilde_vv()
Definition: gftilde_vv.cc:39
int nQ_ref
Definition: dfocc.h:633
void tei_oovv_chem()
Definition: conv_mo_tei.cc:248
void ccd_manager()
Definition: dfocc/manager.cc:1622
void tei_ooov_anti_symm()
Definition: conv_mo_tei.cc:783
SharedTensor1d z_pcg
Definition: dfocc.h:1120
double Escsmp3
Definition: dfocc.h:780
std::string regularization
Definition: dfocc.h:849
void kappa_diag_hess()
Definition: kappa_diag_hess.cc:179
SharedTensor1d Jc
Definition: dfocc.h:1024
void ccdl_WmbejL2()
Definition: ccdl_W_intr.cc:429
void effective_gfm()
Definition: prepare4grad.cc:304
double biggest_mograd
Definition: dfocc.h:738
void tei_oovv_chem_ref()
Definition: conv_mo_tei_ref.cc:120
SharedTensor1d r_pcg_newA
Definition: dfocc.h:1130
SharedTensor2d l1newA
Definition: dfocc.h:1194
SharedTensor2i vv_idxAA
Definition: dfocc.h:1325
SharedTensor1d Minv_pcgA
Definition: dfocc.h:1127
SharedTensor2d IovovBB
Definition: dfocc.h:1271
SharedTensor2d G2c_vo
Definition: dfocc.h:1005
void t2AB_ump2_direct(SharedTensor2d &T)
Definition: t2_mp2_direct.cc:131
double EccsdAB
Definition: dfocc.h:798
void cd_omp2_manager()
Definition: manager_cd.cc:43
std::string sos_type_
Definition: dfocc.h:841
SharedTensor2d GFA
Definition: dfocc.h:1034
double Eccd
Definition: dfocc.h:813
SharedTensor1d gQ
Definition: dfocc.h:1196
void ccd_WmbejT2_low()
Definition: ccd_W_intr_low.cc:198
void omp3_opdm()
Definition: omp3_opdm.cc:39
void olccd_tpdm()
Definition: olccd_tpdm.cc:39
SharedTensor2d FijB
Definition: dfocc.h:1201
void ccsd_WmnijT2_low()
Definition: ccsd_W_intr_low.cc:38
SharedTensor2i vv_idxAB
Definition: dfocc.h:1326
SharedTensor2d GtijB
Definition: dfocc.h:995
void mp3_WmnijT2BB()
Definition: mp3_W_intr.cc:193
void ccdl_VmnijL2()
Definition: ccdl_W_intr.cc:38
void pat_title()
Definition: dfocc.cc:466
void orb_resp_pcg_uhf()
Definition: kappa_orb_resp_pcg.cc:544
SharedTensor2d G1c_abB
Definition: dfocc.h:973
double Ecorr
Definition: dfocc.h:714
void ccsd_WijamT2_low()
Definition: ccsd_W_intr_low.cc:351
void tei_ooov_phys_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:565
void ccsdl_t_manager_cd()
Definition: manager_cd.cc:991
void tei_ijab_chem()
Definition: conv_mo_tei.cc:201
int cc_mindiis_
Definition: dfocc.h:681
void common_init()
Definition: dfocc.cc:50
void c_oo()
Definition: df_corr.cc:626
SharedTensor2d HmoB
Definition: dfocc.h:885
void ccsd_t_manager_cd()
Definition: manager_cd.cc:627
double step_max
Definition: dfocc.h:736
std::vector< std::string > gradient_terms
Definition: dfocc.h:599
SharedTensor2d Wso
Definition: dfocc.h:894
SharedTensor1d zvectorA
Definition: dfocc.h:1107
SharedTensor2d G1c_ia
Definition: dfocc.h:959
void tei_ovov_chem_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:406
std::string opt_method
Definition: dfocc.h:835
SharedTensor2d FtijA
Definition: dfocc.h:1206
SharedTensor2d IiajbAA
Definition: dfocc.h:1254
void t1_1st_sc()
Definition: t1_1st_sc.cc:39
SharedTensor2d bQnoA
Definition: dfocc.h:922
double Escsmp2
Definition: dfocc.h:718
int nocc2AA
Definition: dfocc.h:650
void pcg_solver_uhf()
Definition: z_vector_pcg.cc:394
void b_oo_ref()
Definition: df_ref.cc:463
void idp()
Definition: dfocc/idp.cc:39
double ss_scale
Definition: dfocc.h:746
SharedTensor2d G1c_ijB
Definition: dfocc.h:971
double rms_t1
Definition: dfocc.h:799
std::string oeprop_
Definition: dfocc.h:853
SharedTensor2d G2c_abB
Definition: dfocc.h:1013
std::shared_ptr< Wavefunction > SharedWavefunction
Definition: typedefs.h:54
SharedTensor2d bQvvA
Definition: dfocc.h:930
SharedTensor2d G1cB
Definition: dfocc.h:983
SharedTensor2d AvoB
Definition: dfocc.h:1069
SharedTensor1d gQp
Definition: dfocc.h:1197
int ndf_nz
Definition: dfocc.h:605
double Eref
Definition: dfocc.h:705
SharedTensor2d G1c_ov
Definition: dfocc.h:964
bool do_triples_hm
Definition: dfocc.h:865
int nfrzc
Definition: dfocc.h:618
SharedTensor2d FvvB
Definition: dfocc.h:911
void ccl_energy2()
Definition: dfocc/ccl_energy.cc:509
double Escsnmp2AB
Definition: dfocc.h:727
void lccd_WmnijT2()
Definition: lccd_W_intr.cc:38
std::shared_ptr< DIISManager > ccsdlDiisManager
Definition: dfocc.h:595
void b_vv_ref()
Definition: df_ref.cc:511
double EccdL
Definition: dfocc.h:819
int itr_diis
Definition: dfocc.h:676
SharedTensor2d G2cA
Definition: dfocc.h:1022
void trans_cd()
Definition: cd_ints.cc:53
void mo_coeff_blocks()
Definition: dfocc/get_moinfo.cc:377
void ccsd_WmbejT2()
Definition: ccsd_W_intr.cc:177
SharedTensor1d eigooA
Definition: dfocc.h:912
SharedTensor2d gQso_ref
Definition: dfocc.h:1160
SharedTensor2d t2p_1
Definition: dfocc.h:1170
void b_ab_cd()
Definition: cd_ints.cc:315
void ccsdl_WabefL2()
Definition: ccsdl_W_intr.cc:936
void approx_diag_ekt_mohess_oo()
Definition: kappa_diag_hess.cc:146
SharedTensor2i ai_idxAB
Definition: dfocc.h:1308
SharedTensor2d HooB
Definition: dfocc.h:897
double Emp2BB
Definition: dfocc.h:709
int cc_maxdiis_
Definition: dfocc.h:680
SharedTensor2d GabA
Definition: dfocc.h:988
SharedTensor2d uQia
Definition: dfocc.h:1212
void tei_oovv_chem_ref_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:138
void omp3_tpdm()
Definition: omp3_tpdm.cc:39
void b_ov_ref()
Definition: df_ref.cc:486
SharedTensor2d cQabA
Definition: dfocc.h:954
SharedTensor2d G2c_abA
Definition: dfocc.h:1012
SharedTensor2d UorbA
Definition: dfocc.h:1086
SharedTensor2d G1B
Definition: dfocc.h:985
void gfock_cc_vv()
Definition: gfock_vv.cc:223
SharedTensor2d t2_1AA
Definition: dfocc.h:1179
void ccdl_3index_intr()
Definition: ccdl_3index_intr.cc:38
SharedTensor1d p_pcg_newB
Definition: dfocc.h:1137
SharedTensor1d wogB
Definition: dfocc.h:1096
double rms_t1B
Definition: dfocc.h:801
void tei_iajb_phys_directAA(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:673
SharedTensor2d Sso
Definition: dfocc.h:889
void b_ij_cd()
Definition: cd_ints.cc:187
int navoAA
Definition: dfocc.h:642
SharedTensor2i ij_idxAA
Definition: dfocc.h:1299
void approx_diag_mohess_oo()
Definition: approx_diag_mohess_oo.cc:39
double Esosmp3
Definition: dfocc.h:782
int ntri_ijAA
Definition: dfocc.h:624
SharedTensor2d ZdcA
Definition: dfocc.h:1080
void zvec_solver_uhf()
Definition: z_vector_solver.cc:472
void b_ab()
Definition: df_corr.cc:542
SharedTensor2d bQnoB
Definition: dfocc.h:923
void ccsdl_Wmbij()
Definition: ccsdl_W_intr.cc:548
void ccd_WmnijT2_low()
Definition: ccd_W_intr_low.cc:38
double cost_triples_iabc
Definition: dfocc.h:699
double ** C_pitzerB
Definition: dfocc.h:868
void tei_oooo_chem_ref_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:51
void lccd_pdm_3index_intr()
Definition: lccd_pdm_3index_intr.cc:38
SharedTensor2d G2c_vvB
Definition: dfocc.h:1021
SharedTensor2d AIijabAA
Definition: dfocc.h:1279
void tei_cs3_anti_symm_direct(SharedTensor2d &I, SharedTensor2d &J, SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:852
SharedTensor2d t1newB
Definition: dfocc.h:1189
void t2BB_ump2_direct(SharedTensor2d &T)
Definition: t2_mp2_direct.cc:112
void lccd_WmnijT2AA()
Definition: lccd_W_intr.cc:113
SharedTensor2d CaoccB
Definition: dfocc.h:877
double sos_scale2
Definition: dfocc.h:748
void pt_title()
Definition: dfocc.cc:447
SharedTensor2d G1c_ooA
Definition: dfocc.h:974
void z_vector_oo()
Definition: effective_mograd.cc:82
SharedTensor1d sigma_pcg
Definition: dfocc.h:1126
void tei_oooo_anti_symm()
Definition: conv_mo_tei.cc:720
The DIISManager class handles DIIS extrapolations.
Definition: diismanager.h:45
double cost_df
Definition: dfocc.h:694
SharedTensor1d p_pcg_newA
Definition: dfocc.h:1136
SharedTensor2d HvoB
Definition: dfocc.h:901
std::shared_ptr< Vector > SharedVector
Definition: adc.h:51
SharedTensor2d ZovA
Definition: dfocc.h:1072
SharedTensor2i vv_idxBB
Definition: dfocc.h:1327
void ccsd_WmbejT2_low()
Definition: ccsd_W_intr_low.cc:225
SharedTensor2d G2c_voB
Definition: dfocc.h:1019
SharedTensor2d JiajkAB
Definition: dfocc.h:1227
SharedTensor2d u2_1
Definition: dfocc.h:1171
void tei_ovov_chem_ref_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:220
void approx_diag_mohess_vo()
Definition: approx_diag_mohess_vo.cc:39
SharedTensor2d AooB
Definition: dfocc.h:1067
void formJ_ref(std::shared_ptr< BasisSet > auxiliary_, std::shared_ptr< BasisSet > zero)
Definition: df_ref.cc:192
void tei_oooo_chem_ref_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:63
void tei_iajk_chem_directAB(SharedTensor2d &K)
Definition: conv_mo_tei_direct.cc:162
int nvoAB
Definition: dfocc.h:647
void canonic()
Definition: qchf.cc:490
double Emp2_t1
Definition: dfocc.h:708
void tei_oovv_anti_symm()
Definition: conv_mo_tei.cc:847
SharedTensor2d IooovAA
Definition: dfocc.h:1263
SharedTensor2d G2c_ijB
Definition: dfocc.h:1009
SharedTensor1d z_pcg_new
Definition: dfocc.h:1135
void ccsd_manager()
Definition: dfocc/manager.cc:549
double Escsnmp2BB
Definition: dfocc.h:726
SharedTensor2d HooA
Definition: dfocc.h:896
void lccd_WmnijT2BB()
Definition: lccd_W_intr.cc:179
SharedTensor2d G1c_ovB
Definition: dfocc.h:977
SharedTensor2i oo_idxAB
Definition: dfocc.h:1317
void ccd_t2_amps()
Definition: ccd_t2_amps.cc:38
int nvar
Definition: dfocc.h:662
double s2_lag
Definition: dfocc.h:767
SharedTensor2d IoovvBB
Definition: dfocc.h:1268
SharedTensor2d JijklAA
Definition: dfocc.h:1215
void ccd_pdm_yQia()
Definition: ccd_pdm_3index_intr.cc:222
SharedTensor2d t1A
Definition: dfocc.h:1186
SharedTensor2d CmoA
Definition: dfocc.h:872
void tei_vovo_chem_ref_directBB(SharedTensor2d &K)
Definition: conv_mo_tei_ref_direct.cc:250
void tei_ijkl_chem()
Definition: conv_mo_tei.cc:39
SharedTensor2d FovB
Definition: dfocc.h:907
SharedTensor2d IoovvAB
Definition: dfocc.h:1267
void mp3_t2_1st_sc()
Definition: t2_1st_sc.cc:181