/usr/include/libmoinfo/moinfo.h is in libpsi3-dev 3.4.0-6+b1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 | #ifndef _psi_src_lib_libmoinfo_moinfo_h_
#define _psi_src_lib_libmoinfo_moinfo_h_
#include <bitset>
#include <string>
#include <vector>
#include <utility>
#include "moinfo_base.h"
#define size_det 2048
#define MRCC_ON_DISK 100
#define MRCC_SO_INTS 101
namespace psi {
enum spin {alpha, beta};
enum scftype {rhf,uhf,rohf,tcscf};
class MOInfo : public MOInfoBase
{
typedef std::vector<std::string> strvec;
typedef std::vector<int> intvec;
typedef std::vector<std::pair<int,int> > intpairvec;
public:
/*********************************************************
SlaterDeterminant Class
1) Purpose
This class is used to store all the information that
belongs to a Slater Determinant
2) Use
3) Details
The MOs that describe the reference are stored in the
arrays aocc,bocc,avir and bvir. These refer to the MOs
in Pitzer order with the frozen occupied and virtual
already excluded. Therefore this code assumes that the
integral transformation code has already eliminated
the frozen integrals and relabeled them.
type stores the type of reference
type = 0 -> closed-shell determinant
type = 2 -> open-shell determinant
number stores the ID of this reference
4) Uses
STL vector
*********************************************************/
class SlaterDeterminant{
public:
typedef std::bitset<size_det> bitdet;
SlaterDeterminant();
~SlaterDeterminant();
void print();
void print_occ();
void set(int n) {bits.set(n);}
bool test(int n) const {return(bits.test(n));}
bool is_closed_shell();
bool is_spin_flipped(SlaterDeterminant& det);
bitdet& get_bits() {return(bits);}
void get_internal_excitations(SlaterDeterminant& det, double& sign,
std::vector<std::pair<int,int> >& alpha_operators,
std::vector<std::pair<int,int> >& beta_operators);
char get_occupation_symbol(int i);
intvec get_aocc();
intvec get_bocc();
intvec get_avir();
intvec get_bvir();
private:
double annihilate(bitdet& bits_det,int so);
double create(bitdet& bits_det,int so);
int range;
bitdet bits;
std::string type;
};
public:
friend class SlaterDeterminant;
MOInfo();
~MOInfo();
// DGEMM timing
void set_dgemm_timing(double value) {dgemm_timing=value;}
void add_dgemm_timing(double value) {dgemm_timing+=value;}
double get_dgemm_timing() const {return(dgemm_timing);}
// Convergency Options
double get_no_damp_convergence() const {return(no_damp_convergence);}
int get_mo_sym(int i) const {return(mo_irr[i]);}
int get_root() const {return(root);}
int get_nmo() const {return(nmo);}
int get_norbs() const {return(norbs);}
int get_nactive_ael() const {return(nactive_ael);}
int get_nactive_bel() const {return(nactive_bel);}
int get_nael() const {return(nael);}
int get_nbel() const {return(nbel);}
int get_nfocc() const {return(nfocc);}
int get_navir() const {return(navir);}
int get_nfvir() const {return(nfvir);}
int get_nocc() const {return(nocc);}
int get_nvir() const {return(nvir);}
int* get_orbspi() const {return(orbspi);}
int* get_focc() const {return(focc);}
int* get_sopi() const {return(sopi);}
int* get_docc() const {return(docc);}
int* get_actv() const {return(actv);}
int* get_avir() const {return(avir);}
int* get_fvir() const {return(fvir);}
int* get_occ() const {return(occ);}
int* get_vir() const {return(vir);}
int get_sopi(int i) const {return(sopi[i]);}
int get_orbspi(int i) const {return(orbspi[i]);}
int get_focc(int i) const {return(focc[i]);}
int get_docc(int i) const {return(docc[i]);}
int get_actv(int i) const {return(actv[i]);}
int get_avir(int i) const {return(avir[i]);}
int get_fvir(int i) const {return(fvir[i]);}
int* get_clsdpi() const {return(clsdpi);}
int* get_openpi() const {return(openpi);}
// Mapping functions
int get_nonfrozen_to_all(int i) const {return(nonfrozen_to_all[i]);}
int get_all_to_nonfrozen(int i) const {return(all_to_nonfrozen[i]);}
int* get_first_so_pitzer() const {return(first_so_pitzer);}
int* get_last_so_pitzer() const {return(last_so_pitzer);}
int* get_first_orbs_pitzer() const {return(first_orbs_pitzer);}
int* get_last_orbs_pitzer() const {return(last_orbs_pitzer);}
int get_first_orbs_pitzer(int i) const {return(first_orbs_pitzer[i]);}
int get_last_orbs_pitzer(int i) const {return(last_orbs_pitzer[i]);}
int* get_first_occupied_pitzer(int i) const {return(first_occupied_pitzer[i]);}
int* get_first_active_pitzer(int i) const {return(first_active_pitzer[i]);}
int* get_first_virtual_pitzer(int i) const {return(first_virtual_pitzer[i]);}
int* get_last_occupied_pitzer(int i) const {return(last_occupied_pitzer[i]);}
int* get_last_active_pitzer(int i) const {return(last_active_pitzer[i]);}
int* get_last_virtual_pitzer(int i) const {return(last_virtual_pitzer[i]);}
int* get_so_to_pitzer() const {return(so_to_pitzer);}
int* get_orbs_to_pitzer() const {return(orbs_to_pitzer);}
int* get_docc_to_pitzer() const {return(docc_to_pitzer);}
int* get_act_to_pitzer() const {return(act_to_pitzer);}
int* get_ext_to_pitzer() const {return(ext_to_pitzer);}
int* get_occ_to_pitzer() const {return(occ_to_pitzer);}
int* get_vir_to_pitzer() const {return(vir_to_pitzer);}
int* get_all_to_pitzer() const {return(all_to_pitzer);}
int* get_qt_to_pitzer() const {return(all_to_pitzer);}
int* get_actv_to_occ() const {return(act_to_occ);}
int* get_actv_to_vir() const {return(act_to_vir);}
int* get_occ_to_actv() const {return(occ_to_act);}
int* get_vir_to_actv() const {return(vir_to_act);}
bool* get_is_act_in_occ() const {return(is_act_in_occ);}
bool* get_is_act_in_vir() const {return(is_act_in_vir);}
// vector<int> get_mapping(char* ,"pitzer") const {return(all_to_pitzer);}
int get_all_to_occ(int i) const {return(all_to_occ[i]);}
int get_all_to_vir(int i) const {return(all_to_vir[i]);}
int get_all_to_pitzer(int i) const {return(all_to_pitzer[i]);}
double* get_evals(spin s) const {return(evals[s]);}
double get_scf_energy() const {return(scf_energy);}
double get_fzcore_energy() const {return(fzcore_energy);}
void set_fzcore_energy(double efzc) {fzcore_energy=efzc;}
// Model space functions
void setup_model_space();
int get_nrefs() {return(all_refs.size());};
int get_nunique() {return(unique_refs.size());};
int get_ref_number(std::string str,int n);
int get_ref_size(std::string str);
strvec get_matrix_names(std::string str);
intvec get_aocc(std::string str,int i);
intvec get_bocc(std::string str,int i);
intvec get_avir(std::string str,int i);
intvec get_bvir(std::string str,int i);
intvec get_aocc(int i);
intvec get_bocc(int i);
intvec get_auoc(int i);
intvec get_buoc(int i);
intpairvec get_alpha_internal_excitation(int i,int j);
intpairvec get_beta_internal_excitation(int i,int j);
double get_sign_internal_excitation(int i,int j);
private:
void tuning();
void read_info();
void read_mo_spaces();
void compute_mo_mappings();
void print_info();
void print_mo();
void free_memory_info();
void free_memory_mo_spaces();
// Model space functions
void print_model_space();
void build_model_space();
void make_internal_excitations();
/////////////////////////////////////////////////////////////////////////////////////////////////
// MOInfo variables
int root;
double scf_energy;
double fzcore_energy;
/////////////////////////////////////////////////////////////////////////////////////////////////
double dgemm_timing;
// In-core/Out-of-core
// double block_size;
double no_damp_convergence;
int nel;
int reference;
// Total number of orbitals in each space
int norbs; // Psi nmo
int nfocc;
int navir;
int nfvir;
int nactv_docc;
int nocc; // Generalized occupied (docc + actv)
int nvir; // Generalized virtual (actv + ext)
// Orbitals arrays, should probably turn this into vector<int> soon.
int* focc;
int* avir;
int* fvir;
int* occ;
int* vir;
int* actv_docc;
double* evals[2]; // Fock matrix diagonal elements
int* clsdpi;
int* openpi;
int* orbspi;
// Mapping arrays
int* nonfrozen_to_all;
int* all_to_nonfrozen;
int* so_to_pitzer;
int* orbs_to_pitzer;
int* docc_to_pitzer;
int* act_to_pitzer;
int* ext_to_pitzer;
int* occ_to_pitzer;
int* vir_to_pitzer;
int* all_to_pitzer;
int* pitzer_to_occ_act;
int* pitzer_to_act_vir;
int* occ_to_vir;
int* all_to_occ;
int* all_to_vir;
int* act_to_occ;
int* act_to_vir;
int* occ_to_act;
int* vir_to_act;
bool* is_act_in_occ;
bool* is_act_in_vir;
// First-last arrays
int* first_orbs_pitzer;
int* last_orbs_pitzer;
int* first_so_pitzer;
int* last_so_pitzer;
int* first_occupied_pitzer[2];
int* first_virtual_pitzer[2];
int* first_active_pitzer[2];
int* last_occupied_pitzer[2];
int* last_active_pitzer[2];
int* last_virtual_pitzer[2];
// Symmetry
int* mo_irr;
// Model space
std::vector<SlaterDeterminant> references;
std::vector<std::vector<std::vector<std::pair<int,int> > > > alpha_internal_excitations;
std::vector<std::vector<std::vector<std::pair<int,int> > > > beta_internal_excitations;
std::vector<std::vector<double> > sign_internal_excitations;
std::vector<int> all_refs;
std::vector<int> unique_refs;
std::vector<int> closed_shell_refs;
std::vector<int> unique_open_shell_refs;
};
extern MOInfo *moinfo;
}
#endif // _psi_src_lib_libmoinfo_moinfo_h_
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