1 // 2 // gaussbas.h 3 // 4 // Copyright (C) 1996 Limit Point Systems, Inc. 5 // 6 // Author: Curtis Janssen <cljanss@limitpt.com> 7 // Maintainer: LPS 8 // 9 // This file is part of the SC Toolkit. 10 // 11 // The SC Toolkit is free software; you can redistribute it and/or modify 12 // it under the terms of the GNU Library General Public License as published by 13 // the Free Software Foundation; either version 2, or (at your option) 14 // any later version. 15 // 16 // The SC Toolkit is distributed in the hope that it will be useful, 17 // but WITHOUT ANY WARRANTY; without even the implied warranty of 18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 19 // GNU Library General Public License for more details. 20 // 21 // You should have received a copy of the GNU Library General Public License 22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to 23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA. 24 // 25 // The U.S. Government is granted a limited license as per AL 91-7. 26 // 27 28 #ifndef _chemistry_qc_basis_gaussbas_h 29 #define _chemistry_qc_basis_gaussbas_h 30 31 #ifdef __GNUC__ 32 #pragma interface 33 #endif 34 35 #include <vector> 36 #include <iostream> 37 38 #include <util/state/state.h> 39 #include <util/keyval/keyval.h> 40 #include <math/scmat/matrix.h> 41 #include <math/scmat/vector3.h> 42 #include <chemistry/molecule/molecule.h> 43 44 namespace sc { 45 46 class GaussianShell; 47 class BasisFileSet; 48 class Integral; 49 50 class CartesianIter; 51 class SphericalTransformIter; 52 53 /** The GaussianBasisSet class is used describe a basis set composed of 54 atomic gaussian orbitals. Inputs for common basis sets are included in the 55 MPQC distribution. They have been obtained from the EMSL Basis Set 56 Database and translated into the MPQC format. The citation for this 57 database is below. The technical citation for each basis set is listed in 58 the individual basis set data files, in MPQC's <tt>lib/basis</tt> 59 directory. 60 61 Following is a table with available basis sets listing the supported 62 elements for each basis and the number of basis functions for H, \f$n_0\f$, 63 first row, \f$n_1\f$, and second row, \f$n_2\f$, atoms. Basis sets with 64 non-alpha-numerical characters in their name must be given in quotes. 65 66 <table> 67 <tr><td>Basis Set<td>Elements<td>\f$n_0\f$<td>\f$n_1\f$<td>\f$n_2\f$ 68 <tr><td><tt>STO-2G</tt><td>H-Ca<td>1<td>5<td>9 69 <tr><td><tt>STO-3G</tt><td>H-Kr<td>1<td>5<td>9 70 <tr><td><tt>STO-3G*</tt><td>H-Ar<td>1<td>5<td>14 71 <tr><td><tt>STO-6G</tt><td>H-Kr<td>1<td>5<td>9 72 <tr><td><tt>MINI (Huzinaga)</tt><td>H-Ca<td>1<td>5<td>9 73 <tr><td><tt>MINI (Scaled)</tt><td>H-Ca<td>1<td>5<td>9 74 <tr><td><tt>MIDI (Huzinaga)</tt><td>H-Na, Al-K<td>2<td>9<td>13 75 <tr><td><tt>DZ (Dunning)</tt><td>H, Li, B-Ne, Al-Cl<td>2<td>10<td>18 76 <tr><td><tt>DZP (Dunning)</tt><td>H, Li, B-Ne, Al-Cl<td>5<td>16<td>24 77 <tr><td><tt>DZP + Diffuse (Dunning)</tt><td>H, B-Ne<td>6<td>19<td> 78 <tr><td><tt>3-21G</tt><td>H-Kr<td>2<td>9<td>13 79 <tr><td><tt>3-21G*</tt><td>H-Ar<td>2<td>9<td>19 80 <tr><td><tt>3-21++G</tt><td>H-Ar<td>3<td>13<td>17 81 <tr><td><tt>3-21++G*</tt><td>H-Ar<td>3<td>13<td>23 82 <tr><td><tt>4-31G</tt><td>H-Ne, P-Cl<td>2<td>9<td>13 83 <tr><td><tt>6-31G</tt><td>H-Zn<td>2<td>9<td>13 84 <tr><td><tt>6-31G*</tt><td>H-Zn<td>2<td>15<td>19 85 <tr><td><tt>6-31G**</tt><td>H-Zn<td>5<td>15<td>19 86 <tr><td><tt>6-31+G*</tt><td>H-Ar<td>2<td>19<td>23 87 <tr><td><tt>6-31++G</tt><td>H-Ca<td>3<td>13<td>17 88 <tr><td><tt>6-31++G*</tt><td>H-Ar<td>3<td>19<td>23 89 <tr><td><tt>6-31++G**</tt><td>H-Ar<td>6<td>19<td>23 90 <tr><td><tt>6-311G</tt><td>H-Ca, Ga-Kr<td>3<td>13<td>21 91 <tr><td><tt>6-311G*</tt><td>H-Ca, Ga-Kr<td>3<td>18<td>26 92 <tr><td><tt>6-311G**</tt><td>H-Ca, Ga-Kr<td>6<td>18<td>26 93 <tr><td><tt>6-311G(2df,2pd)</tt><td>H-Ne, K, Ca<td>14<td>30<td> 94 <tr><td><tt>6-311++G**</tt><td>H-Ne<td>7<td>22<td> 95 <tr><td><tt>6-311++G(2d,2p)</tt><td>H-Ca<td>10<td>27<td>35 96 <tr><td><tt>6-311++G(3df,3pd)</tt><td>H-Ar<td>18<td>39<td>47 97 <tr><td><tt>cc-pVDZ</tt><td>H-Ar, Ca, Ga-Kr<td>5<td>14<td>18 98 <tr><td><tt>cc-pVTZ</tt><td>H-Ar, Ca, Ga-Kr<td>14<td>30<td>34 99 <tr><td><tt>cc-pVQZ</tt><td>H-Ar, Ca, Ga-Kr<td>30<td>55<td>59 100 <tr><td><tt>cc-pV5Z</tt><td>H-Ar, Ca, Ga-Kr<td>55<td>91<td>95 101 <tr><td><tt>cc-pV6Z</tt><td>H, He, B-Ne, Al-Ar<td>91<td>140<td>144 102 <tr><td><tt>aug-cc-pVDZ</tt><td>H, He, B-Ne, Al-Ar, Ga-Kr<td>9<td>23<td>27 103 <tr><td><tt>aug-cc-pVTZ</tt><td>H, He, B-Ne, Al-Ar, Ga-Kr<td>23<td>46<td>50 104 <tr><td><tt>aug-cc-pVQZ</tt><td>H, He, B-Ne, Al-Ar, Ga-Kr<td>46<td>80<td>84 105 <tr><td><tt>aug-cc-pV5Z</tt><td>H, He, B-Ne, Al-Ar, Ga-Kr<td>80<td>127<td>131 106 <tr><td><tt>aug-cc-pV6Z</tt><td>H, He, B-Ne, Al-Ar<td>127<td>189<td>193 107 <tr><td><tt>cc-pCVDZ</tt><td>Li, B-Ar<td><td>18<td>27 108 <tr><td><tt>cc-pCVTZ</tt><td>Li, B-Ar<td><td>43<td>59 109 <tr><td><tt>cc-pCVQZ</tt><td>Li, B-Ar<td><td>84<td>109 110 <tr><td><tt>cc-pCV5Z</tt><td>B-Ne<td><td>145<td> 111 <tr><td><tt>aug-cc-pCVDZ</tt><td>B-F, Al-Ar<td><td>27<td>36 112 <tr><td><tt>aug-cc-pCVTZ</tt><td>B-Ne, Al-Ar<td><td>59<td>75 113 <tr><td><tt>aug-cc-pCVQZ</tt><td>B-Ne, Al-Ar<td><td>109<td>134 114 <tr><td><tt>aug-cc-pCV5Z</tt><td>B-F<td><td>181<td> 115 <tr><td><tt>NASA Ames ANO</tt><td>H, B-Ne, Al, P, Ti, Fe, Ni<td>30<td>55<td>59 116 <tr><td><tt>pc-0</tt><td>H, C-F, Si-Cl<td>2<td>9<td>13 117 <tr><td><tt>pc-1</tt><td>H, C-F, Si-Cl<td>5<td>14<td>18 118 <tr><td><tt>pc-2</tt><td>H, C-F, Si-Cl<td>14<td>30<td>34 119 <tr><td><tt>pc-3</tt><td>H, C-F, Si-Cl<td>34<td>64<td>64 120 <tr><td><tt>pc-4</tt><td>H, C-F, Si-Cl<td>63<td>109<td>105 121 <tr><td><tt>pc-0-aug</tt><td>H, C-F, Si-Cl<td>3<td>13<td>17 122 <tr><td><tt>pc-1-aug</tt><td>H, C-F, Si-Cl<td>9<td>23<td>27 123 <tr><td><tt>pc-2-aug</tt><td>H, C-F, Si-Cl<td>23<td>46<td>50 124 <tr><td><tt>pc-3-aug</tt><td>H, C-F, Si-Cl<td>50<td>89<td>89 125 <tr><td><tt>pc-4-aug</tt><td>H, C-F, Si-Cl<td>88<td>145<td>141 126 </table> 127 128 All basis sets except for the pc-<i>n</i> and pc-<i>n</i>-aug basis sets 129 were obtained from the Extensible Computational Chemistry 130 Environment Basis Set Database, Version 12/03/03, as developed and 131 distributed by the Molecular Science Computing Facility, Environmental and 132 Molecular Sciences Laboratory which is part of the Pacific Northwest 133 Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by 134 the U.S. Department of Energy. The Pacific Northwest Laboratory is a 135 multi-program laboratory operated by Battelle Memorial Institute for the 136 U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David 137 Feller or Karen Schuchardt for further information. 138 139 The pc-<i>n</i> and pc-<i>n</i>-aug basis sets are the polarization 140 consistent basis sets of Frank Jensen. See J. Chem. Phys. 115 (2001) 9113; 141 J. Chem. Phys. 116 (2002) 7372; J. Chem. Phys. 117 (2002) 9234; and 142 J. Chem. Phys. 121 (2004) 3463. 143 144 */ 145 class GaussianBasisSet: public SavableState 146 { 147 private: 148 // nonnull if keyword "name" was provided 149 char* name_; 150 // same as name_ if name_!=0, else something else 151 char* label_; 152 GaussianShell** shell_; 153 std::vector<int> shell_to_function_; 154 std::vector<int> function_to_shell_; 155 156 Ref<Molecule> molecule_; 157 158 Ref<SCMatrixKit> matrixkit_; 159 Ref<SCMatrixKit> so_matrixkit_; 160 RefSCDimension basisdim_; 161 162 int ncenter_; 163 164 std::vector<int> shell_to_center_; 165 std::vector<int> shell_to_primitive_; 166 std::vector<int> center_to_shell_; 167 std::vector<int> center_to_nshell_; 168 std::vector<int> center_to_nbasis_; 169 170 int nshell_; 171 int nbasis_; 172 int nprim_; 173 bool has_pure_; 174 175 GaussianBasisSet(const char* name, const char* label, const Ref<Molecule>& molecule, 176 const Ref<SCMatrixKit>& matrixkit, 177 const RefSCDimension& basisdim, 178 const int ncenter, const int nshell, 179 GaussianShell** shell, 180 const std::vector<int>& center_to_nshell); 181 182 // Counts shells in this basis for this chemical element 183 int count_shells_(Ref<KeyVal>& keyval, const char* elemname, const char* sbasisname, BasisFileSet& bases, 184 int havepure, int pure, bool missing_ok); 185 // Constructs this basis 186 void get_shells_(int& ishell, Ref<KeyVal>& keyval, const char* elemname, const char* sbasisname, BasisFileSet& bases, 187 int havepure, int pure, bool missing_ok); 188 // Counts shells in an even-tempered primitive basis 189 int count_even_temp_shells_(Ref<KeyVal>& keyval, const char* elemname, const char* sbasisname, 190 int havepure, int pure); 191 // Constructs an even-tempered primitive basis 192 void get_even_temp_shells_(int& ishell, Ref<KeyVal>& keyval, const char* elemname, const char* sbasisname, 193 int havepure, int pure); 194 // Constructs basis set specified as an array of shells 195 void recursively_get_shell(int&,Ref<KeyVal>&, 196 const char*,const char*,BasisFileSet&, 197 int,int,int,bool missing_ok); 198 199 void init(Ref<Molecule>&,Ref<KeyVal>&, 200 BasisFileSet&, 201 int have_userkeyval, 202 int pure); 203 void init2(int skip_ghosts=0,bool include_q=0); 204 205 protected: 206 GaussianBasisSet(const GaussianBasisSet&); 207 virtual void set_matrixkit(const Ref<SCMatrixKit>&); 208 209 public: 210 /** This holds scratch data needed to compute basis function values. */ 211 class ValueData { 212 protected: 213 CartesianIter **civec_; 214 SphericalTransformIter **sivec_; 215 int maxam_; 216 public: 217 ValueData(const Ref<GaussianBasisSet> &, const Ref<Integral> &); 218 ~ValueData(); civec()219 CartesianIter **civec() { return civec_; } sivec()220 SphericalTransformIter **sivec() { return sivec_; } 221 }; 222 223 /// This can be given to a CTOR to construct a unit basis function. 224 enum UnitType {Unit}; 225 226 /** The KeyVal constructor. 227 228 <dl> 229 230 <dt><tt>molecule</tt><dd> The gives a Molecule object. The is no 231 default. 232 233 <dt><tt>puream</tt><dd> If this boolean parameter is true then 5D, 234 7F, etc. will be used. Otherwise all cartesian functions will be 235 used. The default depends on the particular basis set. 236 237 <dt><tt>name</tt><dd> This is a string giving the name of the basis 238 set. The above table of basis sets gives some of the recognized 239 basis set names. It may be necessary to put the name in double 240 quotes. There is no default. 241 242 <dt><tt>basis</tt><dd> This is a vector of basis set names that can 243 give a different basis set to each atom in the molecule. If the 244 element vector is given, then it gives different basis sets to 245 different elements. The default is to give every atom the basis 246 set specified in name. 247 248 <dt><tt>element</tt><dd> This is a vector of elements. If it is 249 given then it must have the same number of entries as the basis 250 vector. 251 252 <dt><tt>basisdir</tt><dd> A string giving a directory where basis 253 set data files are to be sought. See the text below for a complete 254 description of what directories are consulted. 255 256 <dt><tt>basisfiles</tt><dd> Each keyword in this vector of files is 257 appended to the directory specified with basisdir and basis set 258 data is read from them. 259 260 <dt><tt>matrixkit</tt><dd> Specifies a SCMatrixKit object. It is 261 usually not necessary to give this keyword, as the default action 262 should get the correct SCMatrixKit. 263 264 </dl> 265 266 Several files in various directories are checked for basis set 267 data. First, basis sets can be given by the user in the basis 268 section at the top level of the main input file. Next, if a path 269 is given with the basisdir keyword, then all of the files given 270 with the basisfiles keyword are read in after appending their names 271 to the value of basisdir. Basis sets can be given in these files 272 in the basis section at the top level as well. If the named basis 273 set still cannot be found, then GaussianBasisSet will try convert 274 the basis set name to a file name and check first in the directory 275 given by basisdir. Next it checks for the environment variable 276 SCLIBDIR. If it is set it will look for the basis file in 277 $SCLIBDIR/basis. Otherwise it will look in the source code 278 distribution in the directory SC/lib/basis. If the executable has 279 changed machines or the source code has be moved, then it may be 280 necessary to copy the library files to your machine and set the 281 SCLIBDIR environmental variable. 282 283 The basis set itself is also given in the ParsedKeyVal format. There are two 284 recognized formats for basis sets: 285 <dl> 286 287 <dt>array of shells<dd> One must specify the keyword :basis: followed by the 288 lowercase atomic name followed by : followed by the basis set name 289 (which may need to be placed inside double quotes). The value for the keyword 290 is an array of shells. Each shell 291 reads the following keywords: 292 293 <dl> 294 295 <dt><tt>type</tt><dd> This is a vector that describes each 296 component of this shell. For each element the following two 297 keywords are read: 298 299 <dl> 300 301 <dt><tt>am</tt><dd> The angular momentum of the component. This 302 can be given as the letter designation, s, p, d, etc. There is 303 no default. 304 305 <dt><tt>puream</tt><dd> If this boolean parameter is true then 306 5D, 7F, etc. shells are used. The default is false. This 307 parameter can be overridden in the GaussianBasisSet 308 specification. 309 310 </dl> 311 312 <dt><tt>exp</tt><dd> This is a vector giving the exponents of the 313 primitive Gaussian functions. 314 315 <dt><tt>coef</tt><dd> This is a matrix giving the coeffients of the 316 primitive Gaussian functions. The first index gives the component 317 number of the shell and the second gives the primitive number. 318 319 </dl> 320 321 <dt><dd>An example might be easier to understand. This is a basis set 322 specificition for STO-2G carbon: 323 324 <pre> 325 basis: ( 326 carbon: "STO-2G": [ 327 (type: [(am = s)] 328 { exp coef:0 } = { 329 27.38503303 0.43012850 330 4.87452205 0.67891353 331 }) 332 (type: [(am = p) (am = s)] 333 { exp coef:1 coef:0 } = { 334 1.13674819 0.04947177 0.51154071 335 0.28830936 0.96378241 0.61281990 336 }) 337 ] 338 ) 339 </pre> 340 341 <dt>basis set of even-tempered primitive Gaussians<dd> 342 Such basis set format is given as a group of keywords. The name of the group is :basis: followed by the 343 lowercase atomic name followed by : followed by the basis set name 344 (which may need to be placed inside double quotes). 345 The group of keywords must contain vectors <tt>am</tt> and <tt>nprim</tt>, 346 which specify the angular momentum and the number of shells in each 347 block of even-tempered primitives. In addition, one must provide any 348 two of the following vectors: 349 350 <dl> 351 <dt><tt>first_exp</tt><dd> The exponent of the "tightest" primitive Gaussian in the block. 352 353 <dt><tt>last_exp</tt><dd> The exponent of the most "diffuse" primitive Gaussian in the block. 354 355 <dt><tt>exp_ratio</tt><dd> The ratio of exponents of consecutive primitive Gaussians 356 in the block. 357 358 </dl> 359 360 <dt><dd>Note that the dimensions of each vector must be the same. 361 362 Here's an example of a basis set composed of 2 blocks of even-tempered s-functions 363 and 1 block of even-tempered p-functions. 364 365 <pre> 366 basis: ( 367 neon: "20s5s13p":( 368 369 am = [ 0 0 1 ] 370 nprim = [ 20 5 13 ] 371 first_exp = [ 1000.0 0.1 70.0 ] 372 last_exp = [ 1.0 0.01 0.1 ] 373 374 ) 375 ) 376 </pre> 377 378 </dl> 379 380 */ 381 GaussianBasisSet(const Ref<KeyVal>&); 382 /** This can be given GaussianBasisSet::Unit to construct a basis 383 set with a single basis function that is one everywhere. This 384 can be used with integral evaluators to compute certain classes 385 of integrals, with limitations. */ 386 GaussianBasisSet(UnitType); 387 GaussianBasisSet(StateIn&); 388 virtual ~GaussianBasisSet(); 389 390 /** Returns a GaussianBasisSet object that consists of the basis 391 functions for each atom in this followed by the basis functions in 392 B for the corresponding atom. The Molecule object for the two 393 basis sets must be identical. */ 394 Ref<GaussianBasisSet> operator+(const Ref<GaussianBasisSet>& B); 395 396 void save_data_state(StateOut&); 397 398 /// Return the name of the basis set (is nonnull only if keyword "name" was provided) name()399 const char* name() const { return name_; } 400 /** Return the label of the basis set. label() return the same string as name() if 401 keyword "name" was provided, otherwise it is a unique descriptive string which 402 can be arbitrarily long. */ label()403 const char* label() const { if (name()) { return name(); } else { return label_; } } 404 405 /// Return the Molecule object. molecule()406 Ref<Molecule> molecule() const { return molecule_; } 407 /// Returns the SCMatrixKit that is to be used for AO bases. matrixkit()408 Ref<SCMatrixKit> matrixkit() { return matrixkit_; } 409 /// Returns the SCMatrixKit that is to be used for SO bases. so_matrixkit()410 Ref<SCMatrixKit> so_matrixkit() { return so_matrixkit_; } 411 /// Returns the SCDimension object for the dimension. basisdim()412 RefSCDimension basisdim() { return basisdim_; } 413 414 /// Return the number of centers. 415 int ncenter() const; 416 /// Return the number of shells. nshell()417 int nshell() const { return nshell_; } 418 /// Return the number of shells on the given center. 419 int nshell_on_center(int icenter) const; 420 /** Return an overall shell number, given a center and the shell number 421 on that center. */ 422 int shell_on_center(int icenter, int shell) const; 423 /// Return the center on which the given shell is located. shell_to_center(int ishell)424 int shell_to_center(int ishell) const { return shell_to_center_[ishell]; } 425 /// Return the overall index of the first primitive from the given shell shell_to_primitive(int ishell)426 int shell_to_primitive(int ishell) const {return shell_to_primitive_[ishell]; } 427 /// Return the number of basis functions. nbasis()428 int nbasis() const { return nbasis_; } 429 /// Return the number of basis functions on the given center. 430 int nbasis_on_center(int icenter) const; 431 /// Return the number of primitive Gaussians. nprimitive()432 int nprimitive() const { return nprim_; } 433 /// Return true if basis contains solid harmonics Gaussians has_pure()434 int has_pure() const { return has_pure_; } 435 436 /// Return the maximum number of functions that any shell has. 437 int max_nfunction_in_shell() const; 438 /** Return the maximum number of Cartesian functions that any shell has. 439 The optional argument is an angular momentum increment. */ 440 int max_ncartesian_in_shell(int aminc=0) const; 441 /// Return the maximum number of primitive Gaussian that any shell has. 442 int max_nprimitive_in_shell() const; 443 /// Return the highest angular momentum in any shell. 444 int max_angular_momentum() const; 445 /// Return the maximum number of Gaussians in a contraction in any shell. 446 int max_ncontraction() const; 447 /** Return the maximum angular momentum found in the given contraction 448 number for any shell. */ 449 int max_am_for_contraction(int con) const; 450 /// Return the maximum number of Cartesian functions in any shell. 451 int max_cartesian() const; 452 453 /// Return the number of the first function in the given shell. shell_to_function(int i)454 int shell_to_function(int i) const { return shell_to_function_[i]; } 455 /// Return the shell to which the given function belongs. 456 int function_to_shell(int i) const; 457 458 /// Return a reference to GaussianShell number i. operator()459 const GaussianShell& operator()(int i) const { return *shell_[i]; } 460 /// Return a reference to GaussianShell number i. operator()461 GaussianShell& operator()(int i) { return *shell_[i]; } 462 /// Return a reference to GaussianShell number i. 463 const GaussianShell& operator[](int i) const { return *shell_[i]; } 464 /// Return a reference to GaussianShell number i. 465 GaussianShell& operator[](int i) { return *shell_[i]; } 466 /// Return a reference to GaussianShell number i. shell(int i)467 const GaussianShell& shell(int i) const { return *shell_[i]; } 468 /// Return a reference to GaussianShell number i. shell(int i)469 GaussianShell& shell(int i) { return *shell_[i]; } 470 471 /// Return a reference to GaussianShell number ishell on center icenter. 472 const GaussianShell& operator()(int icenter,int ishell) const; 473 /// Return a reference to GaussianShell number ishell on center icenter. 474 GaussianShell& operator()(int icenter,int ishell); 475 /// Return a reference to GaussianShell number j on center i. shell(int i,int j)476 const GaussianShell& shell(int i,int j) const { return operator()(i,j); } 477 /// Return a reference to GaussianShell number j on center i. shell(int i,int j)478 GaussianShell& shell(int i,int j) { return operator()(i,j); } 479 480 /** The location of center icenter. The xyz argument is 0 for x, 1 for 481 y, and 2 for z. */ 482 double r(int icenter,int xyz) const; 483 484 /** Compute the values for this basis set at position r. The 485 basis_values argument must be vector of length nbasis. */ 486 int values(const SCVector3& r, ValueData *, double* basis_values) const; 487 /** Like values(...), but computes gradients of the basis function 488 values, too. The g_values argument must be vector of length 489 3*nbasis. The data will be written in the order bf1_x, bf1_y, 490 bf1_z, ... */ 491 int grad_values(const SCVector3& r, ValueData *, 492 double*g_values,double* basis_values=0) const; 493 /** Like values(...), but computes first and second derivatives of the 494 basis function values, too. h_values must be vector of length 495 6*nbasis. The data will be written in the order bf1_xx, bf1_yx, 496 bf1_yy, bf1_zx, bf1_zy, bf1_zz, ... */ 497 int hessian_values(const SCVector3& r, ValueData *, double *h_values, 498 double*g_values=0,double* basis_values=0) const; 499 /** Compute the values for the given shell functions at position r. 500 See the other values(...) members for more information. */ 501 int shell_values(const SCVector3& r, int sh, 502 ValueData *, double* basis_values) const; 503 /** Like values(...), but computes gradients of the shell function 504 values, too. See the other grad_values(...) 505 members for more information. */ 506 int grad_shell_values(const SCVector3& r, int sh, 507 ValueData *, 508 double*g_values, double* basis_values=0) const; 509 /** Like values(...), but computes first and second derivatives of the 510 shell function values, too. See the other hessian_values(...) 511 members for more information. */ 512 int hessian_shell_values(const SCVector3& r, int sh, 513 ValueData *, double *h_values, 514 double*g_values=0,double* basis_values=0) const; 515 516 /// Returns true if this and the argument are equivalent. 517 int equiv(const Ref<GaussianBasisSet> &b); 518 519 /// Print a brief description of the basis set. 520 void print_brief(std::ostream& =ExEnv::out0()) const; 521 /// Print a detailed description of the basis set. 522 void print(std::ostream& =ExEnv::out0()) const; 523 }; 524 525 } 526 527 #endif 528 529 // Local Variables: 530 // mode: c++ 531 // c-file-style: "CLJ" 532 // End: 533