Psi4
wavefunction.h
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28 
29 #ifndef _psi_src_lib_libmints_wavefunction_h
30 #define _psi_src_lib_libmints_wavefunction_h
31 
32 #include "typedefs.h"
35 
36 #include <cstddef>
37 #include <vector>
38 #include <array>
39 #include <memory>
40 #include <map>
41 
42 #define MAX_IOFF 30000
43 extern size_t ioff[MAX_IOFF];
44 
45 #define MAX_DF 500
46 extern double df[MAX_DF];
47 
48 #define MAX_BC 20
49 extern double bc[MAX_BC][MAX_BC];
50 
51 #define MAX_FAC 100
52 extern double fac[MAX_FAC];
53 
54 #if !defined(EXPLICIT_IOFF)
55 #define EXPLICIT_IOFF(i) ((i) * ((i) + 1) / 2)
56 #endif
57 
58 #if !defined(INDEX2)
59 #define INDEX2(i, j) ((i) >= (j) ? EXPLICIT_IOFF(i) + (j) : EXPLICIT_IOFF(j) + (i))
60 #endif
61 
62 #if !defined(INDEX4)
63 #define INDEX4(i, j, k, l) (INDEX2(INDEX2((i), (j)), INDEX2((k), (l))))
64 #endif
65 
66 namespace psi {
67 
68 class Molecule;
69 class BasisSet;
70 class IntegralFactory;
71 class Matrix;
72 class Vector;
73 class MatrixFactory;
74 class Options;
75 class SOBasisSet;
76 class PCM;
77 class PSIO;
78 class OrbitalSpace;
79 class ExternalPotential;
80 
85 class PSI_API Wavefunction : public std::enable_shared_from_this<Wavefunction> {
86  protected:
88  std::string name_;
89 
91  std::map<std::string, std::shared_ptr<BasisSet>> basissets_;
92 
94  std::shared_ptr<BasisSet> basisset_;
95 
97  std::shared_ptr<SOBasisSet> sobasisset_;
98 
101 
103  std::shared_ptr<Molecule> molecule_;
104 
107 
108  // PSI file access variables
109  std::shared_ptr<PSIO> psio_;
110 
112  std::shared_ptr<IntegralFactory> integral_;
113 
115  std::shared_ptr<MatrixFactory> factory_;
116 
117  std::shared_ptr<Wavefunction> reference_wavefunction_;
118 
120  long int memory_;
121 
125  enum FieldType { nothing, dipole_x, dipole_y, dipole_z, dipole, embpot, dx, sphere };
128  std::array<double, 3> dipole_field_strength_;
129 
131  size_t debug_;
133  size_t print_;
134 
136  int nalpha_, nbeta_;
137 
139  int nfrzc_;
140 
153 
158 
161 
163  double energy_;
164 
166  double efzc_;
167 
169  int nso_;
171  int nmo_;
173  int nirrep_;
174 
177 
180 
185 
190 
193 
198 
203 
206 
209 
211  SharedMatrix C_subset_helper(SharedMatrix C, const Dimension& noccpi, SharedVector epsilon,
212  const std::string& basis, const std::string& subset) const;
213  SharedVector epsilon_subset_helper(SharedVector epsilon, const Dimension& noccpi, const std::string& basis,
214  const std::string& subset) const;
215  std::vector<std::vector<int>> subset_occupation(const Dimension& noccpi, const std::string& subset) const;
216 
218  std::shared_ptr<std::vector<double>> esp_at_nuclei_;
219 
221  std::vector<SharedVector> mo_extents_;
222 
224  std::shared_ptr<std::vector<double>> atomic_point_charges_;
225 
227  std::vector<std::vector<std::tuple<double, int, int>>> no_occupations_;
228 
231 
235 
236  // The external potential
237  std::shared_ptr<ExternalPotential> external_pot_;
238 
239  // Collection of variables
240  std::map<std::string, double> variables_;
241  std::map<std::string, SharedMatrix> arrays_;
242 
243  // Polarizable continuum model
245  std::shared_ptr<PCM> PCM_;
246 
247  private:
248  // Wavefunction() {}
249  void common_init();
250 
251  public:
253  Wavefunction(std::shared_ptr<Molecule> molecule, std::shared_ptr<BasisSet> basis, Options& options);
254 
256  Wavefunction(std::shared_ptr<Molecule> molecule, std::shared_ptr<BasisSet> basis);
257 
259  Wavefunction(SharedWavefunction reference_wavefunction, Options& options);
260 
262  Wavefunction(Options& options);
263 
272  void shallow_copy(SharedWavefunction other);
273  void shallow_copy(const Wavefunction* other);
274 
282  void deep_copy(SharedWavefunction other);
283  void deep_copy(const Wavefunction* other);
284 
292  std::shared_ptr<Wavefunction> c1_deep_copy(std::shared_ptr<BasisSet> basis);
293 
294  virtual ~Wavefunction();
295 
297  virtual double compute_energy() {
298  throw PSIEXCEPTION("Compute energy has not been implemented for this wavefunction.");
299  }
300 
303  throw PSIEXCEPTION("Analytic gradients are not available for this wavefunction.");
304  }
305 
308  throw PSIEXCEPTION("Analytic Hessians are not available for this wavefunction.");
309  }
310 
312  bool same_a_b_orbs() const { return same_a_b_orbs_; }
313  bool same_a_b_dens() const { return same_a_b_dens_; }
314 
317  Dimension map_irreps(const Dimension& dimpi);
318 
320  std::shared_ptr<Molecule> molecule() const;
321  std::shared_ptr<PSIO> psio() const;
322  Options& options() const;
323 
325  std::shared_ptr<IntegralFactory> integral() const;
327  std::shared_ptr<BasisSet> basisset() const;
329  std::shared_ptr<SOBasisSet> sobasisset() const;
330 
332  std::shared_ptr<BasisSet> get_basisset(std::string label);
333  void set_basisset(std::string label, std::shared_ptr<BasisSet> basis);
334  bool basisset_exists(std::string label);
335 
337  std::shared_ptr<MatrixFactory> matrix_factory() const;
339  std::shared_ptr<Wavefunction> reference_wavefunction() const;
341  void set_reference_wavefunction(const std::shared_ptr<Wavefunction> wfn);
342 
344  bool density_fitted() const { return density_fitted_; }
345 
347  int get_print() const { return print_; }
348  static void initialize_singletons();
349 
351  const Dimension& doccpi() const { return doccpi_; }
353  const Dimension& soccpi() const { return soccpi_; }
355  const Dimension& nsopi() const { return nsopi_; }
357  const Dimension& nmopi() const { return nmopi_; }
359  const Dimension& nalphapi() const { return nalphapi_; }
361  const Dimension& nbetapi() const { return nbetapi_; }
363  const Dimension& frzcpi() const { return frzcpi_; }
365  const Dimension& frzvpi() const { return frzvpi_; }
366 
367  /* Return the magnitude of the dipole perturbation strength in the x,y,z direction */
368  std::array<double, 3> get_dipole_field_strength() const;
369  FieldType get_dipole_perturbation_type() const;
370 
376  void force_doccpi(const Dimension& doccpi);
382  void force_soccpi(const Dimension& soccpi);
383 
385  void set_frzvpi(const Dimension& frzvpi);
386 
388  int nfrzc() const { return nfrzc_; }
390  int nalpha() const { return nalpha_; }
392  int nbeta() const { return nbeta_; }
394  int nso() const { return nso_; }
396  int nmo() const { return nmo_; }
398  int nirrep() const { return nirrep_; }
400  double reference_energy() const { return energy_; }
402  double efzc() const { return efzc_; }
404  void set_efzc(double efzc) { efzc_ = efzc; }
405 
407  SharedMatrix S() const { return S_; }
408 
410  SharedMatrix H() const { return H_; }
411 
413  SharedMatrix Ca() const;
415  SharedMatrix Cb() const;
417  SharedMatrix Fa() const;
419  SharedMatrix Fb() const;
421  SharedVector epsilon_a() const;
423  SharedVector epsilon_b() const;
425  SharedMatrix Lagrangian() const;
426 
427  SharedMatrix aotoso() const { return AO2SO_; }
428 
430  const SharedMatrix Da() const;
432  SharedMatrix Db() const;
433 
442  SharedMatrix Ca_subset(const std::string& basis = "SO", const std::string& subset = "ALL") const;
443 
452  SharedMatrix Cb_subset(const std::string& basis = "SO", const std::string& subset = "ALL") const;
453 
463  OrbitalSpace alpha_orbital_space(const std::string& id, const std::string& basis = "SO",
464  const std::string& subset = "ALL");
474  OrbitalSpace beta_orbital_space(const std::string& id, const std::string& basis = "SO",
475  const std::string& subset = "ALL");
476 
483  SharedMatrix Da_subset(const std::string& basis = "SO") const;
484 
491  SharedMatrix Db_subset(const std::string& basis = "SO") const;
492 
501  SharedMatrix D_subset_helper(SharedMatrix D, SharedMatrix C, const std::string& basis) const;
502 
509  SharedMatrix Fa_subset(const std::string& basis = "SO") const;
510 
517  SharedMatrix Fb_subset(const std::string& basis = "SO") const;
518 
527  SharedMatrix F_subset_helper(SharedMatrix F, SharedMatrix C, const std::string& basis) const;
528 
537  SharedMatrix matrix_subset_helper(SharedMatrix M, SharedMatrix C, const std::string& basis,
538  const std::string matrix_basename) const;
539 
547  SharedVector epsilon_a_subset(const std::string& basis = "SO", const std::string& subset = "ALL") const;
548 
556  SharedVector epsilon_b_subset(const std::string& basis = "SO", const std::string& subset = "ALL") const;
557 
566  SharedMatrix basis_projection(SharedMatrix Cold, Dimension noccpi, std::shared_ptr<BasisSet> old_basis,
567  std::shared_ptr<BasisSet> new_basis);
568 
570  SharedMatrix X() const;
571 
573  SharedMatrix gradient() const;
575  void set_gradient(SharedMatrix& grad);
576 
578  SharedMatrix hessian() const;
580  void set_hessian(SharedMatrix& hess);
581 
583  std::shared_ptr<std::vector<double>> esp_at_nuclei() const { return esp_at_nuclei_; }
584 
586  std::shared_ptr<Vector> get_esp_at_nuclei() const;
587 
589  void set_esp_at_nuclei(const std::shared_ptr<std::vector<double>>& nesps) { esp_at_nuclei_ = nesps; }
590 
592  std::vector<SharedVector> mo_extents() const { return mo_extents_; }
593 
595  std::vector<SharedVector> get_mo_extents() const;
596 
598  void set_mo_extents(const std::vector<SharedVector> mo_es) { mo_extents_ = mo_es; }
599 
601  std::shared_ptr<std::vector<double>> atomic_point_charges() const { return atomic_point_charges_; }
603  SharedVector get_atomic_point_charges() const;
604 
606  void set_atomic_point_charges(const std::shared_ptr<std::vector<double>>& apcs) { atomic_point_charges_ = apcs; }
607 
609  std::vector<std::vector<std::tuple<double, int, int>>> no_occupations() const { return no_occupations_; }
610 
612  std::vector<std::vector<std::tuple<double, int, int>>> get_no_occupations() const;
613 
615  void set_no_occupations(const std::vector<std::vector<std::tuple<double, int, int>>> no_ocs) {
616  no_occupations_ = no_ocs;
617  }
618 
620  SharedVector frequencies() const;
622  void set_frequencies(std::shared_ptr<Vector>& freqs);
623 
625  void set_name(const std::string& name) { name_ = name; }
626 
628  const std::string& name() const { return name_; }
629 
630  // Set the print flag level
631  void set_print(size_t print) { print_ = print; }
632 
633  // Set the debug flag level
634  void set_debug(size_t debug) { debug_ = debug; }
635 
637  virtual void save() const;
638 
639  // Set the external potential
640  void set_external_potential(std::shared_ptr<ExternalPotential> external) { external_pot_ = external; }
641 
643  double get_variable(const std::string key);
644  void set_variable(const std::string key, double value) { variables_[key] = value; }
645  std::map<std::string, double> variables() { return variables_; }
646 
648  SharedMatrix get_array(const std::string key);
649  void set_array(const std::string key, SharedMatrix value) { arrays_[key] = value; }
650  std::map<std::string, SharedMatrix> arrays() { return arrays_; }
651 
653  void set_PCM(const std::shared_ptr<PCM>& pcm);
655  std::shared_ptr<PCM> get_PCM() const;
656  bool PCM_enabled() const { return PCM_enabled_; }
657 };
658 
659 } // namespace psi
660 
661 #endif
FieldType dipole_field_type_
Definition: wavefunction.h:126
#define MAX_BC
Definition: wavefunction.h:48
double reference_energy() const
Returns the reference energy.
Definition: wavefunction.h:400
SharedVector epsilon_a_
Alpha orbital eneriges.
Definition: wavefunction.h:200
SharedMatrix S_
Overlap matrix.
Definition: wavefunction.h:176
const Dimension & frzvpi() const
Returns the frozen virtual orbitals per irrep array.
Definition: wavefunction.h:365
const Dimension & nsopi() const
Returns the number of SOs per irrep array.
Definition: wavefunction.h:355
std::shared_ptr< std::vector< double > > esp_at_nuclei() const
Returns electrostatic potentials at nuclei.
Definition: wavefunction.h:583
SharedMatrix AO2SO_
AO2SO conversion matrix (AO in rows, SO in cols)
Definition: wavefunction.h:100
std::shared_ptr< PSIO > psio_
Definition: wavefunction.h:109
SharedMatrix S() const
Returns the overlap matrix.
Definition: wavefunction.h:407
int nmo_
Total number of MOs.
Definition: wavefunction.h:171
Dimension soccpi_
Number of singly occupied per irrep.
Definition: wavefunction.h:144
int nbeta_
Definition: wavefunction.h:136
std::shared_ptr< BasisSet > basis
Definition: dx_write.cc:59
void set_no_occupations(const std::vector< std::vector< std::tuple< double, int, int >>> no_ocs)
Sets the NO occupations.
Definition: wavefunction.h:615
SharedMatrix H_
Core Hamiltonian matrix.
Definition: wavefunction.h:179
void set_name(const std::string &name)
Set the wavefunction name (e.g. &quot;RHF&quot;, &quot;ROHF&quot;, &quot;UHF&quot;, &quot;CCEnergyWavefunction&quot;)
Definition: wavefunction.h:625
void set_print(size_t print)
Definition: wavefunction.h:631
Dimension frzcpi_
Number of frozen core per irrep.
Definition: wavefunction.h:146
void set_array(const std::string key, SharedMatrix value)
Definition: wavefunction.h:649
bool same_a_b_dens() const
Definition: wavefunction.h:313
std::shared_ptr< MatrixFactory > factory_
Matrix factory for creating standard sized matrices.
Definition: wavefunction.h:115
double efzc_
Frozen-core energy associated with this wavefunction.
Definition: wavefunction.h:166
double df[MAX_DF]
Definition: wavefunction.cc:66
const Dimension & soccpi() const
Returns the SOCC per irrep array.
Definition: wavefunction.h:353
size_t print_
Print flag.
Definition: wavefunction.h:133
std::shared_ptr< std::vector< double > > atomic_point_charges() const
Returns the atomic point charges.
Definition: wavefunction.h:601
SharedMatrix Lagrangian_
Lagrangian matrix.
Definition: wavefunction.h:192
double efzc() const
Returns the frozen-core energy.
Definition: wavefunction.h:402
bool PCM_enabled() const
Definition: wavefunction.h:656
long int memory_
How much memory you have access to.
Definition: wavefunction.h:120
std::shared_ptr< PCM > PCM_
Definition: wavefunction.h:245
std::shared_ptr< IntegralFactory > integral_
Integral factory.
Definition: wavefunction.h:112
void set_debug(size_t debug)
Definition: wavefunction.h:634
void set_efzc(double efzc)
Sets the frozen-core energy.
Definition: wavefunction.h:404
double energy_
The energy associated with this wavefunction.
Definition: wavefunction.h:163
bool PCM_enabled_
Definition: wavefunction.h:244
#define MAX_FAC
Definition: wavefunction.h:51
int get_print() const
Returns the print level.
Definition: wavefunction.h:347
std::map< std::string, double > variables_
Definition: wavefunction.h:240
int perturb_h_
Perturb the Hamiltonian?
Definition: wavefunction.h:123
std::vector< SharedVector > mo_extents() const
Returns Molecular orbital extents.
Definition: wavefunction.h:592
double bc[MAX_BC][MAX_BC]
Definition: wavefunction.cc:67
bool same_a_b_dens_
Same orbs or dens.
Definition: wavefunction.h:233
const Dimension & nmopi() const
Returns the number of MOs per irrep array.
Definition: wavefunction.h:357
#define MAX_DF
Definition: wavefunction.h:45
int nfrzc_
Total frozen core orbitals.
Definition: wavefunction.h:139
int nalpha() const
Return the number of alpha electrons.
Definition: wavefunction.h:390
int nso_
Total number of SOs.
Definition: wavefunction.h:169
std::shared_ptr< std::vector< double > > atomic_point_charges_
If atomic point charges are available they will be here.
Definition: wavefunction.h:224
FieldType
With what...
Definition: wavefunction.h:125
SharedMatrix Ca_
Alpha MO coefficients.
Definition: wavefunction.h:182
SharedMatrix Cb_
Beta MO coefficients.
Definition: wavefunction.h:184
std::array< double, 3 > dipole_field_strength_
How big of a field perturbation to apply.
Definition: wavefunction.h:128
size_t debug_
Debug flag.
Definition: wavefunction.h:131
std::string name_
Name of the wavefunction.
Definition: wavefunction.h:88
const Dimension & doccpi() const
Returns the DOCC per irrep array.
Definition: wavefunction.h:351
bool density_fitted_
Whether this wavefunction was obtained using density fitting.
Definition: wavefunction.h:160
SharedMatrix hessian_
Hessian, if available, as natom_*3 x natom_*3 SharedMatrix (NOT mass-weighted!)
Definition: wavefunction.h:208
std::shared_ptr< Wavefunction > reference_wavefunction_
Definition: wavefunction.h:117
Options & options_
Options object.
Definition: wavefunction.h:106
std::map< std::string, double > variables()
Definition: wavefunction.h:645
Definition: dimension.h:40
std::shared_ptr< Molecule > molecule
Definition: dx_write.cc:58
virtual SharedMatrix compute_hessian()
Compute Hessian. Subclasses override this function to compute the Hessian.
Definition: wavefunction.h:307
SharedMatrix H() const
Returns the core Hamiltonian matrix.
Definition: wavefunction.h:410
Definition: liboptions.h:353
int nso() const
Returns the number of SOs.
Definition: wavefunction.h:394
virtual double compute_energy()
Compute energy. Subclasses override this function to compute its energy.
Definition: wavefunction.h:297
std::shared_ptr< BasisSet > basisset_
The ORBITAL basis.
Definition: wavefunction.h:94
void set_external_potential(std::shared_ptr< ExternalPotential > external)
Definition: wavefunction.h:640
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:49
std::shared_ptr< Wavefunction > wfn
Definition: dx_write.cc:60
double fac[MAX_FAC]
Definition: wavefunction.cc:68
Simple wavefunction base class.
Definition: wavefunction.h:85
#define PSI_API
Definition: pragma.h:155
bool same_a_b_orbs_
Definition: wavefunction.h:234
#define MAX_IOFF
Definition: wavefunction.h:42
std::map< std::string, std::shared_ptr< BasisSet > > basissets_
DF/RI/F12/etc basis sets.
Definition: wavefunction.h:91
Dimension frzvpi_
Number of frozen virtuals per irrep.
Definition: wavefunction.h:148
std::shared_ptr< Molecule > molecule_
Molecule that this wavefunction is run on.
Definition: wavefunction.h:103
int nfrzc() const
Return the number of frozen core orbitals.
Definition: wavefunction.h:388
int nmo() const
Returns the number of MOs.
Definition: wavefunction.h:396
std::vector< std::vector< std::tuple< double, int, int > > > no_occupations() const
Returns NO occupations.
Definition: wavefunction.h:609
SharedMatrix Fa_
Alpha Fock matrix.
Definition: wavefunction.h:195
void set_variable(const std::string key, double value)
Definition: wavefunction.h:644
std::shared_ptr< SOBasisSet > sobasisset_
Primary basis set for SO integrals.
Definition: wavefunction.h:97
const Dimension & nbetapi() const
Returns the number of beta electrons per irrep array.
Definition: wavefunction.h:361
std::map< std::string, SharedMatrix > arrays()
Definition: wavefunction.h:650
SharedMatrix Da_
Alpha density matrix.
Definition: wavefunction.h:187
std::shared_ptr< ExternalPotential > external_pot_
Definition: wavefunction.h:237
void set_mo_extents(const std::vector< SharedVector > mo_es)
Sets molecular orbital extents.
Definition: wavefunction.h:598
const std::string & name() const
Returns the wavefunction name.
Definition: wavefunction.h:628
The OrbitalSpace class.
Definition: orbitalspace.h:48
SharedVector frequencies_
If frequencies are available, they will be here:
Definition: wavefunction.h:230
int nbeta() const
Return the number of beta electrons.
Definition: wavefunction.h:392
void set_atomic_point_charges(const std::shared_ptr< std::vector< double >> &apcs)
Sets the atomic point charges.
Definition: wavefunction.h:606
bool density_fitted() const
Returns whether this wavefunction was obtained using density fitting or not.
Definition: wavefunction.h:344
SharedVector epsilon_b_
Beta orbital energies.
Definition: wavefunction.h:202
int nirrep_
Number of irreps.
Definition: wavefunction.h:173
EXTERN int * ioff
Definition: cc/ccresponse/globals.h:48
SharedMatrix aotoso() const
Definition: wavefunction.h:427
bool same_a_b_orbs() const
Is this a restricted wavefunction?
Definition: wavefunction.h:312
const Dimension & nalphapi() const
Returns the number of alpha electrons per irrep array.
Definition: wavefunction.h:359
SharedMatrix Db_
Beta density matrix.
Definition: wavefunction.h:189
const Dimension & frzcpi() const
Returns the frozen core orbitals per irrep array.
Definition: wavefunction.h:363
std::vector< std::vector< std::tuple< double, int, int > > > no_occupations_
Should natural orbital occupations be available, they will be here.
Definition: wavefunction.h:227
Dimension nmopi_
Number of mo per irrep.
Definition: wavefunction.h:157
std::shared_ptr< Wavefunction > SharedWavefunction
Definition: typedefs.h:54
std::map< std::string, SharedMatrix > arrays_
Definition: wavefunction.h:241
SharedMatrix Fb_
Beta Fock matrix.
Definition: wavefunction.h:197
Dimension nbetapi_
Number of beta electrons per irrep.
Definition: wavefunction.h:152
#define PSIEXCEPTION(message)
Definition: exception.h:50
void set_esp_at_nuclei(const std::shared_ptr< std::vector< double >> &nesps)
Sets the electrostatic potentials at nuclei.
Definition: wavefunction.h:589
Dimension nalphapi_
Number of alpha electrons per irrep.
Definition: wavefunction.h:150
int nirrep() const
Returns the number of irreps.
Definition: wavefunction.h:398
virtual SharedMatrix compute_gradient()
Compute gradient. Subclasses override this function to compute the gradient.
Definition: wavefunction.h:302
std::shared_ptr< Vector > SharedVector
Definition: adc.h:51
Dimension nsopi_
Number of so per irrep.
Definition: wavefunction.h:155
std::shared_ptr< std::vector< double > > esp_at_nuclei_
Should nuclear electrostatic potentials be available, they will be here.
Definition: wavefunction.h:218
SharedMatrix gradient_
gradient, if available, as natom_ x 3 SharedMatrix
Definition: wavefunction.h:205
PCM_enabled_(false)
Definition: wavefunction.cc:75
std::vector< SharedVector > mo_extents_
Should molecular orbital extents be available, they will be here.
Definition: wavefunction.h:221
Dimension doccpi_
Number of doubly occupied per irrep.
Definition: wavefunction.h:142