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1 /*
3  *
4  * Psi4: an open-source quantum chemistry software package
5  *
6  * Copyright (c) 2007-2017 The Psi4 Developers.
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8  * The copyrights for code used from other parties are included in
9  * the corresponding files.
10  *
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12  * it under the terms of the GNU General Public License as published by
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14  * (at your option) any later version.
15  *
16  * This program is distributed in the hope that it will be useful,
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28 #ifndef occwave_h
29 #define occwave_h
33 #include "psi4/libdpd/dpd.h"
34 #include "arrays.h"
36 using namespace std;
38 namespace psi{
40 class IntegralTransform;
42 namespace occwave{
44 class OCCWave : public Wavefunction
45 {
47  void common_init();
49 public:
50  OCCWave(std::shared_ptr<Wavefunction> reference_wavefunction, Options &options);
52  virtual ~OCCWave();
53  virtual double compute_energy();
55 protected:
56  // General
57  void mem_release();
58  void mograd();
59  void update_mo();
60  void ccl_energy();
61  void nbo();
62  void get_moinfo();
63  void title();
64  void semi_canonic();
65  void ref_energy();
66  void fock_alpha();
67  void fock_beta();
68  void idp();
69  void idp2();
70  void diis(int dimvec, Array2d *vecs, Array2d *errvecs, Array1d *vec_new, Array1d *errvec_new);
71  void kappa_msd();
72  void kappa_orb_resp();
73  void kappa_orb_resp_iter();
74  void orb_resp_pcg_rhf();
75  void orb_resp_pcg_uhf();
76  void dump_ints();
77  void denominators_rhf();
78  void denominators_uhf();
79  void gfock();
80  void trans_ints_rhf();
81  void trans_ints_uhf();
82  void tpdm_ref();
83  void tpdm_corr_opdm();
84  void tpdm_oovv();
85  void tpdm_oooo();
86  void tpdm_ovov();
87  void tpdm_vovo();
88  void tpdm_ovvo();
89  void gfock_diag();
90  void gfock_oo();
91  void gfock_vv();
92  void coord_grad();
93  void dump_pdms();
94  void occ_iterations();
95  void tei_sort_iabc();
96  void ekt_ip();
97  void ekt_ea();
98  void z_vector();
99  void effective_pdms();
100  void effective_gfock();
101  void gfock_ea();
102  void oeprop();
103  void s2_response();
104  void s2_lagrangian();
106  // OMP2
107  void omp2_manager();
108  void mp2_manager();
109  void omp2_g_int();
110  void omp2_response_pdms();
111  void omp2_t2_1st_sc();
112  void omp2_t2_1st_general();
113  void omp2_tpdm_oovv();
114  void omp2_mp2_energy();
115  void omp2_ip_poles();
116  void omp2_ea_poles();
117  void ep2_ip();
119  // OMP3
120  void omp3_manager();
121  void mp3_manager();
122  void omp3_response_pdms();
123  void omp3_t2_1st_sc();
124  void omp3_t2_1st_general();
125  void omp3_tpdm_vvvv();
126  void omp3_g_int();
127  void omp3_mp2_energy();
128  void w_1st_order();
129  void v_2nd_order();
130  void t2_2nd_sc();
131  void t2_2nd_general();
132  void mp3_energy();
133  void omp3_ip_poles();
135  // OMP2.5
136  void omp2_5_manager();
137  void mp2_5_manager();
139  // OCEPA
140  void ocepa_manager();
141  void cepa_manager();
142  void cepa_iterations();
143  void ocepa_mp2_energy();
144  void ocepa_t2_1st_sc();
145  void ocepa_tpdm_vvvv();
146  void ocepa_g_int();
147  void ocepa_response_pdms();
148  void t2_amps();
149  void w_int();
150  void v_int();
151  void cepa_energy();
153  // MP2
154  void denominators_rmp2();
155  void denominators_ump2();
156  void trans_ints_rmp2();
157  void trans_ints_ump2();
158  void t1_1st_sc();
159  void t1_1st_gen();
163  //class DIISManager t2DiisManager;
165  int nmo; // Number of MOs
166  int nao; // Number of AOs
167  int nso; // Number of SOs
168  int nooA; // Number of alpha occupied orbitals
169  int nooB; // Number of beta occupied orbitals
170  int nvoA; // Number of alpha virtual orbitals
171  int nvoB; // Number of beta virtual orbitals
172  int nacooA; // Number of active alpha occupied orbitals
173  int nacooB; // Number of active beta occupied orbitals
174  int nacso; // Number of active SOs
175  int nacvoA; // Number of active alpha virtual orbitals
176  int nacvoB; // Number of active beta virtual orbitals
177  int nirreps; // Number of irreducible representations
178  int nshell; // Number of shells
179  int nfrzc; // Number of frozen cores
180  int nfrzv; // Number of frozen virtuals
181  int npop; // Number of populated orbitals: npop=nmo-nfrzv
182  int dimtei; // dimension of tei in pitzer order for all integrals
183  int ntri; // square matrix dimension (nmo) -> pitzer order
184  int ntri_so; // square matrix dimension (nso) -> pitzer order
193  int itr_occ;
198  int num_vecs; // Number of vectors used in diis (diis order)
199  int nvar; // nvar = num_vecs +1;
200  int multp;
201  int charge;
202  int print_;
203  int cachelev;
204  int nidp;
205  int nidp_tot; // nidpA + nidpB
206  int nidpA;
207  int nidpB;
208  int conver;
209  int mo_optimized; // if 0 MOs are NOT optimized, if 1 MOs are optimized.
210  int itr_pcg;
211  int idp_idx;
214  int do_diis_;
215  int itr_diis;
216  int time4grad; // If 0 it is not the time for grad, if 1 it is the time for grad
217  int cc_maxdiis_; // MAX Number of vectors used in CC diis
218  int cc_mindiis_; // MIN Number of vectors used in CC diis
219  int incore_iabc_; // 1 means do incore, 0 means do out of core
220  int incore_abcd_; // 1 means do incore, 0 means do out of core
221  int orbs_already_opt; // 1 means true, 0 means false
222  int orbs_already_sc; // 1 means true, 0 means false
223  int ep_conver; // 1 means true, 0 means false
224  int itr_ep;
229  ULI cost_iabc_; // Mem required for the <ia|bc> integrals
230  ULI cost_abcd_; // Mem required for the <ab|cd> integrals
232  // Common
233  double Enuc;
234  double sum;
235  double Etotal;
236  double Eelec;
237  double Escf;
238  double Eref;
239  double Emp2;
240  double Emp2_t1;
241  double Emp2BB;
242  double Emp2AA;
243  double Emp2AB;
244  double Emp2L;
245  double Emp2L_old;
246  double Ecorr;
247  double EcorrL;
248  double Ecc_rdm;
249  double Escsmp2;
250  double Escsmp2BB;
251  double Escsmp2AA;
252  double Escsmp2AB;
253  double Esosmp2AB;
254  double Esosmp2;
255  double Escsnmp2;
256  double Escsnmp2BB;
257  double Escsnmp2AA;
258  double Escsmimp2;
259  double Escsmimp2BB;
260  double Escsmimp2AA;
261  double Escsmimp2AB;
262  double Escsmp2vdw;
263  double Escsmp2vdwBB;
264  double Escsmp2vdwAA;
265  double Escsmp2vdwAB;
266  double Esospimp2AB;
267  double Esospimp2;
268  double Eopdm;
269  double Etpdm;
270  double DE;
271  double tol_Eod;
272  double tol_grad;
273  double idp_cutoff;
274  double rms_kappa;
275  double rms_kappaA;
276  double rms_kappaB;
277  double rms_wog;
278  double rms_wogA;
279  double rms_wogB;
280  double step_max;
281  double mograd_max;
288  double tol_t2;
289  double rms_t2;
290  double rms_t2AA;
291  double rms_t2AB;
292  double rms_t2BB;
293  double rms_l2;
294  double mu_ls;
295  double sc_ls;
297  double cutoff;
298  double os_scale;
299  double ss_scale;
300  double sos_scale;
301  double sos_scale2;
302  double a_pcgA;
303  double a_pcgB;
304  double b_pcgA;
305  double b_pcgB;
306  double rms_pcgA;
307  double rms_pcgB;
308  double rms_pcg;
309  double tol_pcg;
311  double omega; // Green's function pole for alpha spin
312  double rms_t1;
313  double rms_t1A;
314  double rms_t1B;
315  double s2_resp;
316  double s2_proj;
317  double s2_lag;
318  double s2_ref;
320  // OMP3
321  double e3_scale;
322  double Emp3;
323  double Emp3BB;
324  double Emp3AA;
325  double Emp3AB;
326  double Emp3L;
327  double Emp3L_old;
328  double Escsmp3BB;
329  double Escsmp3AA;
330  double Escsmp3AB;
331  double Escsmp3;
332  double Esosmp3AB;
333  double Esosmp3;
334  double Escsnmp3;
335  double Escsmimp3;
336  double Escsmp3vdw;
337  double Esospimp3;
339  // OCEPA
340  double Ecepa;
341  double Ecepa_old;
342  double EcepaAA;
343  double EcepaBB;
344  double EcepaAB;
345  double EcepaL;
346  double EcepaL_old;
347  double EscscepaBB;
348  double EscscepaAA;
349  double EscscepaAB;
350  double Escscepa;
351  double EsoscepaAB;
352  double Esoscepa;
353  double Escsncepa;
354  double Escsmicepa;
355  double Escscepavdw;
356  double Esospicepa;
362  string wfn;
363  string reference;
364  string reference_;
365  string jobtype;
366  string dertype;
367  string basis;
368  string level_shift;
369  string lineq;
370  string orth_type;
371  string natorb;
372  string semicanonic;
373  string opt_method;
374  string hess_type;
376  string do_scs; // Spin-Component-Scaling
377  string do_sos; // Spin-Opposite-Scaling
378  string write_mo_coeff; // Write CmoA to CmoA.psi and CmoB to CmoB.psi
379  string read_mo_coeff; // Read CmoA from CmoA.psi and CmoB from CmoB.psi
380  string scs_type_;
381  string sos_type_;
383  string compute_mp3l; // Do compute mp3l energy during iterations?
384  string compute_cepal; // Do compute cepal energy during iterations?
385  string twopdm_abcd_type; // How to handle G_abcd
386  string wfn_type_;
387  string compute_ccl;
389  string ip_poles;
390  string ea_poles;
391  string ep_ip_poles;
392  string ep_ea_poles;
393  string ekt_ip_;
394  string ekt_ea_;
395  string orb_opt_;
396  string relaxed_;
397  string sym_gfm_;
398  string oeprop_;
399  string comput_s2_;
402  int *mopi; /* number of all MOs per irrep */
403  int *sopi; /* number of all SOs per irrep */
404  int *occpi;
405  int *doccpi; /* number of doubly occupied MOs per irrep */
406  int *occpiA; /* number of alpha occupied MOs per irrep */
407  int *occpiB; /* number of beta occupied MOs per irrep */
408  int *soccpi; /* number of all singly occupied MOs per irrep */
409  int *virtpiA; /* number of alpha virtual MOs per irrep */
410  int *virtpiB; /* number of beta virtual MOs per irrep */
411  int *frzcpi; /* number of frozen occupied MOs per irrep */
412  int *frzvpi; /* number of frozen virtual MOs per irrep */
413  int *adoccpi; /* number of active doubly occupied MOs per irrep */
414  int *aoccpiA; /* number of active alpha occupied MOs per irrep */
415  int *aoccpiB; /* number of active beta occupied MOs per irrep */
416  int *avirtpiA; /* number of active alpha virtual MOs per irrep */
417  int *avirtpiB; /* number of active beta virtual MOs per irrep */
418  int *mosym; /* symmetry of all MOs in pitzer order */
419  int *sosym; /* symmetry of all SOs in pitzer order */
420  int *mosym_c1; /* symmetry of all MOs in energy order */
421  int *PitzerOffset; /* block offset */
422  int *pitzer2symblk; // convert Pitzer index to sym block index
423  int *pitzer2symirrep; // Return irrep of given SO in Pitzer order
424  int *occ2symblkA; // convert OCC index to sym block index
425  int *occ2symblkB; // convert OCC index to sym block index
426  int *virt2symblkA; // convert VIR index to sym block index
427  int *virt2symblkB; // convert VIR index to sym block index
428  int *qt2pitzerA; // Convert the index of given orbital in QT order to symmetric subgroup (pitzer ordered)
429  int *qt2pitzerB; // Convert the index of given orbital in QT order to symmetric subgroup (pitzer ordered)
430  int *pitzer2qtA; // Convert the index of given orbital in symmetric subgroup to QT order
431  int *pitzer2qtB; // Convert the index of given orbital in symmetric subgroup to QT order
432  int *occ_offA; /* Alpha OCC block offset */
433  int *occ_offB; /* Beta OCC block offset */
434  int *vir_offA; /* Alpha VIR block offset */
435  int *vir_offB; /* Alpha VIR block offset */
436  int *idprowA;
437  int *idprowB;
438  int *idpcolA;
439  int *idpcolB;
440  int *idpirrA;
441  int *idpirrB;
455  double *evalsA;
456  double *evalsB;
457  double *evals_c1A;
458  double *evals_c1B;
466  Array1d *kappa; // where kappa = kappaA + kappaB
491  Array1d *zvector; // where zvector = zvectorA + zvectorB
505  double **C_pitzerA;
506  double **C_pitzerB;
508  SharedMatrix Ca_new; // New Alpha MO coeff.
509  SharedMatrix Cb_new; // New Beta MO coeff.
510  SharedMatrix Ca_ref; // Ref Alpha MO coeff.
511  SharedMatrix Cb_ref; // Ref Beta MO coeff.
565 };
567 } }
569 #endif // occwave_h
SharedMatrix t1B
Definition: occwave.h:561
Array2d * errvecsA
Definition: occwave.h:495
SharedMatrix HCA
Definition: occwave.h:550
int * ov_pairpiAA
Definition: occwave.h:445
Array1d * kappaA
Definition: occwave.h:464
double os_scale
Definition: occwave.h:298
double sum
Definition: occwave.h:234
double e3_scale
Definition: occwave.h:321
SharedMatrix Cb_new
Definition: occwave.h:509
int * occpiB
Definition: occwave.h:407
double Emp2_t1
Definition: occwave.h:240
int exp_idp_cutoff
Definition: occwave.h:190
void title(void)
double sos_scale_ocepa
Definition: occwave.h:360
int nhessroot
Definition: occwave.h:194
int * idpcolB
Definition: occwave.h:439
int * qt2pitzerB
Definition: occwave.h:429
int exp_mograd_max
Definition: occwave.h:191
int * occ_offB
Definition: occwave.h:433
Array2d * AorbAA
Definition: occwave.h:497
double Emp3BB
Definition: occwave.h:323
int pcg_maxiter
Definition: occwave.h:212
string orb_opt_
Definition: occwave.h:395
Array1d * Minv_pcgA
Definition: occwave.h:479
string twopdm_abcd_type
Definition: occwave.h:385
int nacooA
Definition: occwave.h:172
Array1d * p_pcgB
Definition: occwave.h:476
double cutoff
Definition: occwave.h:297
int idp_return
Definition: occwave.h:195
Array1d * r_pcg_newB
Definition: occwave.h:482
int * adoccpi
Definition: occwave.h:413
int * oo_pairpiAA
Definition: occwave.h:442
Array1d * kappa_barA
Definition: occwave.h:467
double Eref
Definition: occwave.h:238
ULI memory
Definition: occwave.h:227
double omega
Definition: occwave.h:311
int nvar
Definition: occwave.h:199
int * vv_pairpiBB
Definition: occwave.h:450
ULI cost_abcd_
Definition: occwave.h:230
string comput_s2_
Definition: occwave.h:399
double rms_t2AA
Definition: occwave.h:290
int ep_maxiter
Definition: occwave.h:225
SharedMatrix g1symm
Definition: occwave.h:541
double Escsmimp2AB
Definition: occwave.h:261
int nidpB
Definition: occwave.h:207
string wfn_type_
Definition: occwave.h:386
string scs_type_
Definition: occwave.h:380
double Escsnmp2
Definition: occwave.h:255
double a_pcgA
Definition: occwave.h:302
double biggest_mogradA
Definition: occwave.h:283
SharedMatrix GvvB
Definition: occwave.h:557
double Emp2AA
Definition: occwave.h:242
SharedMatrix GooB
Definition: occwave.h:555
double Emp2
Definition: occwave.h:239
SharedMatrix G1tildeA
Definition: occwave.h:545
int * oo_pairpiAB
Definition: occwave.h:443
SharedMatrix GFock
Definition: occwave.h:521
double Escsmp2vdw
Definition: occwave.h:262
double Escsmp2vdwAA
Definition: occwave.h:264
double ss_scale
Definition: occwave.h:299
int * frzvpi
Definition: occwave.h:412
Array1d * sigma_pcgA
Definition: occwave.h:477
int exp_tol_Eod
Definition: occwave.h:187
SharedMatrix ZmatB
Definition: occwave.h:559
int * sosym
Definition: occwave.h:419
SharedMatrix WorbB
Definition: occwave.h:549
SharedMatrix HG1B
Definition: occwave.h:537
double sos_scale
Definition: occwave.h:300
double Escsmp2AA
Definition: occwave.h:251
double EcepaBB
Definition: occwave.h:343
int exp_tol_grad
Definition: occwave.h:189
double tol_Eod
Definition: occwave.h:271
int nvoB
Definition: occwave.h:171
int nidpA
Definition: occwave.h:206
double step_max
Definition: occwave.h:280
double Escsmp2AB
Definition: occwave.h:252
int nfrzv
Definition: occwave.h:180
double Esospimp2AB
Definition: occwave.h:266
int * occpi
Definition: occwave.h:404
Array1d * kappa_barB
Definition: occwave.h:468
int * vir_offB
Definition: occwave.h:435
int * pitzer2symblk
Definition: occwave.h:422
int pcg_conver
Definition: occwave.h:213
double Emp2L
Definition: occwave.h:244
int charge
Definition: occwave.h:201
string sym_gfm_
Definition: occwave.h:397
double Esospimp2
Definition: occwave.h:267
double sc_ls
Definition: occwave.h:295
string reference
Definition: occwave.h:363
int cc_maxiter
Definition: occwave.h:185
double EscscepaAB
Definition: occwave.h:349
double Emp2L_old
Definition: occwave.h:245
double rms_t2AB
Definition: occwave.h:291
SharedMatrix GFockA
Definition: occwave.h:522
double EcorrL
Definition: occwave.h:247
SharedMatrix WorbA
Definition: occwave.h:548
int mo_maxiter
Definition: occwave.h:186
double rms_t1A
Definition: occwave.h:313
double * evalsA
Definition: occwave.h:455
int * frzcpi
Definition: occwave.h:411
SharedMatrix t1newB
Definition: occwave.h:563
double Escsmp3AB
Definition: occwave.h:330
Array3i * oo_pairidxAA
Definition: occwave.h:502
int npop
Definition: occwave.h:181
string orth_type
Definition: occwave.h:370
string compute_mp3l
Definition: occwave.h:383
Array1d * p_pcg_newA
Definition: occwave.h:485
int ntri_so
Definition: occwave.h:184
Array2d * Aorb
Definition: occwave.h:500
int orbs_already_opt
Definition: occwave.h:221
int * idprowA
Definition: occwave.h:436
Array1d * dr_pcgB
Definition: occwave.h:488
SharedMatrix FsoA
Definition: occwave.h:517
double s2_ref
Definition: occwave.h:318
int * sopi
Definition: occwave.h:403
int * soccpi
Definition: occwave.h:408
int nirreps
Definition: occwave.h:177
int dimtei
Definition: occwave.h:182
unsigned long int ULI
Definition: libpsio/config.h:62
Enter brief description of file here.
string dertype
Definition: occwave.h:366
double EsoscepaAB
Definition: occwave.h:351
int print_
Definition: occwave.h:202
int nooA
Definition: occwave.h:168
int * aoccpiA
Definition: occwave.h:414
int * PitzerOffset
Definition: occwave.h:421
void diis(int iter, int L_irr)
Definition: cclambda/
Array1d * wog_intA
Definition: occwave.h:462
SharedMatrix FockA
Definition: occwave.h:519
string ekt_ip_
Definition: occwave.h:393
double Escsnmp2BB
Definition: occwave.h:256
int nacooB
Definition: occwave.h:173
int incore_iabc_
Definition: occwave.h:219
SharedMatrix g1symmB
Definition: occwave.h:543
string ep_ea_poles
Definition: occwave.h:392
int * occpiA
Definition: occwave.h:406
double s2_lag
Definition: occwave.h:317
double Escsncepa
Definition: occwave.h:353
string ep_ip_poles
Definition: occwave.h:391
double rms_l2
Definition: occwave.h:293
Array1d * r_pcg_newA
Definition: occwave.h:481
int * occ_offA
Definition: occwave.h:432
Array1d * zvectorA
Definition: occwave.h:489
double biggest_mogradB
Definition: occwave.h:284
Array1d * kappaB
Definition: occwave.h:465
SharedMatrix g1symmA
Definition: occwave.h:542
int * oo_pairpiBB
Definition: occwave.h:444
int ntri
Definition: occwave.h:183
SharedMatrix GooA
Definition: occwave.h:554
double lambda_damping
Definition: occwave.h:310
SharedMatrix UorbB
Definition: occwave.h:528
string ekt_ea_
Definition: occwave.h:394
int time4grad
Definition: occwave.h:216
int ep_conver
Definition: occwave.h:223
double Esosmp2AB
Definition: occwave.h:253
SharedMatrix HmoB
Definition: occwave.h:516
SharedMatrix FockB
Definition: occwave.h:520
double ** C_pitzerB
Definition: occwave.h:506
Array3i * vv_pairidxAA
Definition: occwave.h:503
string relaxed_
Definition: occwave.h:396
double lshift_parameter
Definition: occwave.h:296
SharedMatrix Tso
Definition: occwave.h:512
double Esoscepa
Definition: occwave.h:352
double Emp2AB
Definition: occwave.h:243
double Esospimp3
Definition: occwave.h:337
double rms_wogA
Definition: occwave.h:278
double Escsmicepa
Definition: occwave.h:354
Array2d * vecsA
Definition: occwave.h:493
Array1d * p_pcg_newB
Definition: occwave.h:486
string semicanonic
Definition: occwave.h:372
double cepa_os_scale_
Definition: occwave.h:357
double Escsmimp3
Definition: occwave.h:335
SharedMatrix GFockB
Definition: occwave.h:523
int * pitzer2symirrep
Definition: occwave.h:423
SharedWavefunction occwave(SharedWavefunction, Options &)
Definition: occ/
double EcepaAA
Definition: occwave.h:342
double mograd_max
Definition: occwave.h:281
Array1d * zvector
Definition: occwave.h:491
SharedMatrix G1tilde
Definition: occwave.h:544
string ip_poles
Definition: occwave.h:389
SharedMatrix HG1
Definition: occwave.h:535
double Emp3AA
Definition: occwave.h:324
double rms_kappaB
Definition: occwave.h:276
SharedMatrix KsqrA
Definition: occwave.h:533
Array1d * z_pcg_newB
Definition: occwave.h:484
int * idprowB
Definition: occwave.h:437
double Escsmimp2BB
Definition: occwave.h:259
int exp_tol_t2
Definition: occwave.h:188
SharedMatrix Cb_ref
Definition: occwave.h:511
int nvoA
Definition: occwave.h:170
int * idpcolA
Definition: occwave.h:438
Array2d * AorbBB
Definition: occwave.h:498
SharedMatrix KsqrB
Definition: occwave.h:534
int * ov_pairpiAB
Definition: occwave.h:446
SharedMatrix Hso
Definition: occwave.h:514
Definition: occwave.h:44
Array1d * kappa_newA
Definition: occwave.h:469
double ** C_pitzerA
Definition: occwave.h:505
double Esosmp3AB
Definition: occwave.h:332
double Esosmp2
Definition: occwave.h:254
double Escf
Definition: occwave.h:237
SharedMatrix Ftilde
Definition: occwave.h:524
SharedMatrix gamma1corrA
Definition: occwave.h:539
string compute_ccl
Definition: occwave.h:387
double biggest_kappaB
Definition: occwave.h:287
int idp_returnB
Definition: occwave.h:197
int cachelev
Definition: occwave.h:203
SharedMatrix Worb
Definition: occwave.h:547
string level_shift
Definition: occwave.h:368
double Escsmp3AA
Definition: occwave.h:329
double Esospicepa
Definition: occwave.h:356
SharedMatrix Ca_ref
Definition: occwave.h:510
double EscscepaAA
Definition: occwave.h:348
double DE
Definition: occwave.h:270
void get_moinfo(std::shared_ptr< Wavefunction > wfn)
Definition: ccdensity/
int exp_cutoff
Definition: occwave.h:192
double EcepaL
Definition: occwave.h:345
int * vv_pairpiAA
Definition: occwave.h:448
double EcepaAB
Definition: occwave.h:344
SharedMatrix t1newA
Definition: occwave.h:562
string do_scs
Definition: occwave.h:376
SharedMatrix UorbrotA
Definition: occwave.h:529
int * mosym_c1
Definition: occwave.h:420
string compute_cepal
Definition: occwave.h:384
string lineq
Definition: occwave.h:369
int * mosym
Definition: occwave.h:418
int num_vecs
Definition: occwave.h:198
int itr_diis
Definition: occwave.h:215
double rms_t1B
Definition: occwave.h:314
int * pitzer2qtB
Definition: occwave.h:431
int * virtpiA
Definition: occwave.h:409
double Emp3AB
Definition: occwave.h:325
int itr_ep
Definition: occwave.h:224
int * occ2symblkB
Definition: occwave.h:425
Array1d * p_pcgA
Definition: occwave.h:475
int multp
Definition: occwave.h:200
int * avirtpiB
Definition: occwave.h:417
Definition: liboptions.h:359
int * pitzer2qtA
Definition: occwave.h:430
SharedMatrix Vso
Definition: occwave.h:513
SharedMatrix KorbA
Definition: occwave.h:531
double b_pcgB
Definition: occwave.h:305
double Emp3L
Definition: occwave.h:326
Array1d * Minv_pcgB
Definition: occwave.h:480
int * aoccpiB
Definition: occwave.h:415
double rms_kappa
Definition: occwave.h:274
double Escsmp2
Definition: occwave.h:249
double Escsnmp2AA
Definition: occwave.h:257
double Escsmp2vdwAB
Definition: occwave.h:265
int nao
Definition: occwave.h:166
double Escsmp3BB
Definition: occwave.h:328
SharedMatrix GvvA
Definition: occwave.h:556
double tol_pcg
Definition: occwave.h:309
SharedMatrix FtildeB
Definition: occwave.h:526
Array1d * r_pcgB
Definition: occwave.h:472
int nso
Definition: occwave.h:167
double tol_grad
Definition: occwave.h:272
string natorb
Definition: occwave.h:371
double Ecorr
Definition: occwave.h:246
ULI cost_iabc_
Definition: occwave.h:229
double biggest_kappa
Definition: occwave.h:285
double Escsmp2vdwBB
Definition: occwave.h:263
DIISManager * t2DiisManager
Definition: occwave.h:162
int * qt2pitzerA
Definition: occwave.h:428
Array2d * vecsB
Definition: occwave.h:494
double Ecepa_old
Definition: occwave.h:341
double EscscepaBB
Definition: occwave.h:347
int * idpirrB
Definition: occwave.h:441
Definition: occ/arrays.h:269
int orbs_already_sc
Definition: occwave.h:222
double biggest_mograd
Definition: occwave.h:282
double rms_t2BB
Definition: occwave.h:292
int * avirtpiA
Definition: occwave.h:416
int nfrzc
Definition: occwave.h:179
int * vv_pairpiAB
Definition: occwave.h:449
SharedMatrix FCB
Definition: occwave.h:553
SharedMatrix gamma1corrB
Definition: occwave.h:540
SharedMatrix FtildeA
Definition: occwave.h:525
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:50
double rms_wogB
Definition: occwave.h:279
int * virt2symblkA
Definition: occwave.h:426
Array2d * AorbAB
Definition: occwave.h:499
string read_mo_coeff
Definition: occwave.h:379
double Escsmimp2
Definition: occwave.h:258
int nacvoA
Definition: occwave.h:175
string reference_
Definition: occwave.h:364
Array1d * dr_pcgA
Definition: occwave.h:487
Array1d * kappa_newB
Definition: occwave.h:470
double rms_pcg
Definition: occwave.h:308
string hess_type
Definition: occwave.h:374
double Etotal
Definition: occwave.h:235
double Enuc
Definition: occwave.h:233
int nacso
Definition: occwave.h:174
double biggest_kappaA
Definition: occwave.h:286
Simple wavefunction base class.
Definition: wavefunction.h:85
int itr_occ
Definition: occwave.h:193
double * evalsB
Definition: occwave.h:456
string pcg_beta_type_
Definition: occwave.h:382
string jobtype
Definition: occwave.h:365
double Ecc_rdm
Definition: occwave.h:248
double Escsmimp2AA
Definition: occwave.h:260
Array2d * errvecsB
Definition: occwave.h:496
double tol_t2
Definition: occwave.h:288
double rms_t2
Definition: occwave.h:289
SharedMatrix ZmatA
Definition: occwave.h:558
double Escscepavdw
Definition: occwave.h:355
string opt_method
Definition: occwave.h:373
string ea_poles
Definition: occwave.h:390
Array1d * kappa
Definition: occwave.h:466
int nshell
Definition: occwave.h:178
int * virtpiB
Definition: occwave.h:410
double s2_proj
Definition: occwave.h:316
int * occ2symblkA
Definition: occwave.h:424
double mu_ls
Definition: occwave.h:294
double Eopdm
Definition: occwave.h:268
Array1d * z_pcg_newA
Definition: occwave.h:483
double rms_pcgA
Definition: occwave.h:306
int nidp
Definition: occwave.h:204
double Escscepa
Definition: occwave.h:350
double Emp3L_old
Definition: occwave.h:327
double EcepaL_old
Definition: occwave.h:346
int * doccpi
Definition: occwave.h:405
int idp_returnA
Definition: occwave.h:196
SharedMatrix FCA
Definition: occwave.h:552
Array1d * r_pcgA
Definition: occwave.h:471
double * evals_c1B
Definition: occwave.h:458
SharedMatrix t1A
Definition: occwave.h:560
string orb_resp_solver_
Definition: occwave.h:388
double cepa_sos_scale_
Definition: occwave.h:359
int cc_mindiis_
Definition: occwave.h:218
int * idpirrA
Definition: occwave.h:440
string sos_type_
Definition: occwave.h:381
ULI memory_mb_
Definition: occwave.h:228
SharedMatrix HmoA
Definition: occwave.h:515
Definition: occ/arrays.h:48
double Etpdm
Definition: occwave.h:269
Array1d * sigma_pcgB
Definition: occwave.h:478
int mo_optimized
Definition: occwave.h:209
SharedMatrix HG1A
Definition: occwave.h:536
int nmo
Definition: occwave.h:165
double Emp2BB
Definition: occwave.h:241
double Escsmp3
Definition: occwave.h:331
class IntegralTransform * ints
Definition: occwave.h:161
double rms_wog
Definition: occwave.h:277
Definition: occ/arrays.h:107
Definition: integraltransform.h:58
int idp_idx
Definition: occwave.h:211
Array1d * z_pcgA
Definition: occwave.h:473
string do_sos
Definition: occwave.h:377
SharedMatrix gamma1corr
Definition: occwave.h:538
double b_pcgA
Definition: occwave.h:304
SharedMatrix UorbrotB
Definition: occwave.h:530
string occ_orb_energy
Definition: occwave.h:375
double rms_t1
Definition: occwave.h:312
string wfn
Definition: occwave.h:362
ULI * cost_vv_
Definition: occwave.h:453
SharedMatrix FsoB
Definition: occwave.h:518
double s2_resp
Definition: occwave.h:315
Array1d * wogA
Definition: occwave.h:460
Array1d * z_pcgB
Definition: occwave.h:474
string basis
Definition: occwave.h:367
Array1d * wogB
Definition: occwave.h:461
int * vir_offA
Definition: occwave.h:434
int * ov_pairpiBB
Definition: occwave.h:447
int * virt2symblkB
Definition: occwave.h:427
int incore_abcd_
Definition: occwave.h:220
double Escsnmp3
Definition: occwave.h:334
Array1d * wog_intB
Definition: occwave.h:463
int conver
Definition: occwave.h:208
ULI * cost_ov_
Definition: occwave.h:452
SharedMatrix UorbA
Definition: occwave.h:527
string write_mo_coeff
Definition: occwave.h:378
double Ecepa
Definition: occwave.h:340
double idp_cutoff
Definition: occwave.h:273
The DIISManager class handles DIIS extrapolations.
Definition: diismanager.h:45
double Eelec
Definition: occwave.h:236
double a_pcgB
Definition: occwave.h:303
int do_diis_
Definition: occwave.h:214
SharedMatrix HCB
Definition: occwave.h:551
int nidp_tot
Definition: occwave.h:205
double cepa_ss_scale_
Definition: occwave.h:358
SharedMatrix Ca_new
Definition: occwave.h:508
string oeprop_
Definition: occwave.h:398
double sos_scale2
Definition: occwave.h:301
double rms_kappaA
Definition: occwave.h:275
int * mopi
Definition: occwave.h:402
Array1d * zvectorB
Definition: occwave.h:490
int nooB
Definition: occwave.h:169
SharedMatrix G1tildeB
Definition: occwave.h:546
int itr_pcg
Definition: occwave.h:210
double * evals_c1A
Definition: occwave.h:457
int nacvoB
Definition: occwave.h:176
double Emp3
Definition: occwave.h:322
SharedMatrix KorbB
Definition: occwave.h:532
int cc_maxdiis_
Definition: occwave.h:217
double rms_pcgB
Definition: occwave.h:307
double Escsmp2BB
Definition: occwave.h:250
double Escsmp3vdw
Definition: occwave.h:336
double Esosmp3
Definition: occwave.h:333