sc_GaussianBasisSet - Man Page

class ValueData
This holds scratch data needed to compute basis function values.

enum UnitType { Unit }
This can be given to a CTOR to construct a unit basis function.

GaussianBasisSet (const Ref< KeyVal > &)
The KeyVal constructor.
GaussianBasisSet (UnitType)
This can be given GaussianBasisSet::Unit to construct a basis set with a single basis function that is one everywhere.
GaussianBasisSet (StateIn &)
Ref< GaussianBasisSet > operator+ (const Ref< GaussianBasisSet > &B)
Returns a GaussianBasisSet object that consists of the basis functions for each atom in this followed by the basis functions in B for the corresponding atom.
void save_data_state (StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
const char * name () const
Return the name of the basis set (is nonnull only if keyword 'name' was provided)
const char * label () const
Return the label of the basis set.
Ref< Molecule > molecule () const
Return the Molecule object.
Ref< SCMatrixKit > matrixkit ()
Returns the SCMatrixKit that is to be used for AO bases.
Ref< SCMatrixKit > so_matrixkit ()
Returns the SCMatrixKit that is to be used for SO bases.
RefSCDimension basisdim ()
Returns the SCDimension object for the dimension.
int ncenter () const
Return the number of centers.
int nshell () const
Return the number of shells.
int nshell_on_center (int icenter) const
Return the number of shells on the given center.
int shell_on_center (int icenter, int shell) const
Return an overall shell number, given a center and the shell number on that center.
int shell_to_center (int ishell) const
Return the center on which the given shell is located.
int shell_to_primitive (int ishell) const
Return the overall index of the first primitive from the given shell.
int nbasis () const
Return the number of basis functions.
int nbasis_on_center (int icenter) const
Return the number of basis functions on the given center.
int nprimitive () const
Return the number of primitive Gaussians.
int has_pure () const
Return true if basis contains solid harmonics Gaussians.
int max_nfunction_in_shell () const
Return the maximum number of functions that any shell has.
int max_ncartesian_in_shell (int aminc=0) const
Return the maximum number of Cartesian functions that any shell has.
int max_nprimitive_in_shell () const
Return the maximum number of primitive Gaussian that any shell has.
int max_angular_momentum () const
Return the highest angular momentum in any shell.
int max_ncontraction () const
Return the maximum number of Gaussians in a contraction in any shell.
int max_am_for_contraction (int con) const
Return the maximum angular momentum found in the given contraction number for any shell.
int max_cartesian () const
Return the maximum number of Cartesian functions in any shell.
int shell_to_function (int i) const
Return the number of the first function in the given shell.
int function_to_shell (int i) const
Return the shell to which the given function belongs.
const GaussianShell & operator() (int i) const
Return a reference to GaussianShell number i.
GaussianShell & operator() (int i)
Return a reference to GaussianShell number i.
const GaussianShell & operator[] (int i) const
Return a reference to GaussianShell number i.
GaussianShell & operator[] (int i)
Return a reference to GaussianShell number i.
const GaussianShell & shell (int i) const
Return a reference to GaussianShell number i.
GaussianShell & shell (int i)
Return a reference to GaussianShell number i.
const GaussianShell & operator() (int icenter, int ishell) const
Return a reference to GaussianShell number ishell on center icenter.
GaussianShell & operator() (int icenter, int ishell)
Return a reference to GaussianShell number ishell on center icenter.
const GaussianShell & shell (int i, int j) const
Return a reference to GaussianShell number j on center i.
GaussianShell & shell (int i, int j)
Return a reference to GaussianShell number j on center i.
double r (int icenter, int xyz) const
The location of center icenter.
int values (const SCVector3 &r, ValueData *, double *basis_values) const
Compute the values for this basis set at position r.
int grad_values (const SCVector3 &r, ValueData *, double *g_values, double *basis_values=0) const
Like values(...), but computes gradients of the basis function values, too.
int hessian_values (const SCVector3 &r, ValueData *, double *h_values, double *g_values=0, double *basis_values=0) const
Like values(...), but computes first and second derivatives of the basis function values, too.
int shell_values (const SCVector3 &r, int sh, ValueData *, double *basis_values) const
Compute the values for the given shell functions at position r.
int grad_shell_values (const SCVector3 &r, int sh, ValueData *, double *g_values, double *basis_values=0) const
Like values(...), but computes gradients of the shell function values, too.
int hessian_shell_values (const SCVector3 &r, int sh, ValueData *, double *h_values, double *g_values=0, double *basis_values=0) const
Like values(...), but computes first and second derivatives of the shell function values, too.
int equiv (const Ref< GaussianBasisSet > &b)
Returns true if this and the argument are equivalent.
void print_brief (std::ostream &=ExEnv::out0()) const
Print a brief description of the basis set.
void print (std::ostream &=ExEnv::out0()) const
Print a detailed description of the basis set.

Public Member Functions inherited from sc::SavableState
SavableState & operator= (const SavableState &)
void save_state (StateOut &)
Save the state of the object as specified by the StateOut object.
void save_object_state (StateOut &)
This can be used for saving state when the exact type of the object is known for both the save and the restore.
virtual void save_vbase_state (StateOut &)
Save the virtual bases for the object.

Public Member Functions inherited from sc::DescribedClass
DescribedClass (const DescribedClass &)
DescribedClass & operator= (const DescribedClass &)
ClassDesc * class_desc () const  throw ()
This returns the unique pointer to the ClassDesc corresponding to the given type_info object.
const char * class_name () const
Return the name of the object's exact type.
int class_version () const
Return the version of the class.

Public Member Functions inherited from sc::RefCount
int lock_ptr () const
Lock this object.
int unlock_ptr () const
Unlock this object.
void use_locks (bool inVal)
start and stop using locks on this object
refcount_t nreference () const
Return the reference count.
refcount_t reference ()
Increment the reference count and return the new count.
refcount_t dereference ()
Decrement the reference count and return the new count.
int managed () const
void unmanage ()
Turn off the reference counting mechanism for this object.
int managed () const
Return 1 if the object is managed. Otherwise return 0.

Public Member Functions inherited from sc::Identity
Identifier identifier ()
Return the Identifier for this argument.

GaussianBasisSet (const GaussianBasisSet &)
virtual void set_matrixkit (const Ref< SCMatrixKit > &)

Protected Member Functions inherited from sc::SavableState
SavableState (const SavableState &)
SavableState (StateIn &)
Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above.

Protected Member Functions inherited from sc::RefCount
RefCount (const RefCount &)
RefCount & operator= (const RefCount &)

Static Public Member Functions inherited from sc::SavableState

static void save_state (SavableState *s, StateOut &)
static SavableState * restore_state (StateIn &si)
Restores objects saved with save_state.
static SavableState * key_restore_state (StateIn &si, const char *keyword)
Like restore_state, but keyword is used to override values while restoring.
static SavableState * dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)

The KeyVal constructor.

molecule

The gives a Molecule object. The is no default.

puream

If this boolean parameter is true then 5D, 7F, etc. will be used. Otherwise all cartesian functions will be used. The default depends on the particular basis set.

name

This is a string giving the name of the basis set. The above table of basis sets gives some of the recognized basis set names. It may be necessary to put the name in double quotes. There is no default.

basis

This is a vector of basis set names that can give a different basis set to each atom in the molecule. If the element vector is given, then it gives different basis sets to different elements. The default is to give every atom the basis set specified in name.

element

This is a vector of elements. If it is given then it must have the same number of entries as the basis vector.

basisdir

A string giving a directory where basis set data files are to be sought. See the text below for a complete description of what directories are consulted.

basisfiles

Each keyword in this vector of files is appended to the directory specified with basisdir and basis set data is read from them.

matrixkit

Specifies a SCMatrixKit object. It is usually not necessary to give this keyword, as the default action should get the correct SCMatrixKit.

Several files in various directories are checked for basis set data. First, basis sets can be given by the user in the basis section at the top level of the main input file. Next, if a path is given with the basisdir keyword, then all of the files given with the basisfiles keyword are read in after appending their names to the value of basisdir. Basis sets can be given in these files in the basis section at the top level as well. If the named basis set still cannot be found, then GaussianBasisSet will try convert the basis set name to a file name and check first in the directory given by basisdir. Next it checks for the environment variable SCLIBDIR. If it is set it will look for the basis file in $SCLIBDIR/basis. Otherwise it will look in the source code distribution in the directory SC/lib/basis. If the executable has changed machines or the source code has be moved, then it may be necessary to copy the library files to your machine and set the SCLIBDIR environmental variable.

The basis set itself is also given in the ParsedKeyVal format. There are two recognized formats for basis sets:

array of shells

One must specify the keyword :basis: followed by the lowercase atomic name followed by : followed by the basis set name (which may need to be placed inside double quotes). The value for the keyword is an array of shells. Each shell reads the following keywords:

type

This is a vector that describes each component of this shell. For each element the following two keywords are read:

am

The angular momentum of the component. This can be given as the letter designation, s, p, d, etc. There is no default.

puream

If this boolean parameter is true then 5D, 7F, etc. shells are used. The default is false. This parameter can be overridden in the GaussianBasisSet specification.

exp

This is a vector giving the exponents of the primitive Gaussian functions.

coef

This is a matrix giving the coeffients of the primitive Gaussian functions. The first index gives the component number of the shell and the second gives the primitive number.

An example might be easier to understand. This is a basis set specificition for STO-2G carbon:

basis: (
 carbon: 'STO-2G': [
  (type: [(am = s)]
   {      exp      coef:0 } = {
      27.38503303 0.43012850
       4.87452205 0.67891353
   })
  (type: [(am = p) (am = s)]
   {     exp      coef:1     coef:0 } = {
       1.13674819 0.04947177 0.51154071
       0.28830936 0.96378241 0.61281990
   })
 ]
)

basis set of even-tempered primitive Gaussians

Such basis set format is given as a group of keywords. The name of the group is :basis: followed by the lowercase atomic name followed by : followed by the basis set name (which may need to be placed inside double quotes). The group of keywords must contain vectors am and nprim, which specify the angular momentum and the number of shells in each block of even-tempered primitives. In addition, one must provide any two of the following vectors:

first_exp

The exponent of the 'tightest' primitive Gaussian in the block.

last_exp

The exponent of the most 'diffuse' primitive Gaussian in the block.

exp_ratio

The ratio of exponents of consecutive primitive Gaussians in the block.

Note that the dimensions of each vector must be the same.

Here's an example of a basis set composed of 2 blocks of even-tempered s-functions and 1 block of even-tempered p-functions.

basis: (
 neon: '20s5s13p':(

   am = [ 0 0 1 ]
   nprim = [ 20 5 13 ]
   first_exp = [ 1000.0 0.1  70.0 ]
   last_exp =  [    1.0 0.01  0.1 ]

 )
)

This can be given GaussianBasisSet::Unit to construct a basis set with a single basis function that is one everywhere. This can be used with integral evaluators to compute certain classes of integrals, with limitations.

Like values(...), but computes gradients of the shell function values, too. See the other grad_values(...) members for more information.

Like values(...), but computes gradients of the basis function values, too. The g_values argument must be vector of length 3*nbasis. The data will be written in the order bf1_x, bf1_y, bf1_z, ...

Like values(...), but computes first and second derivatives of the shell function values, too. See the other hessian_values(...) members for more information.

Like values(...), but computes first and second derivatives of the basis function values, too. h_values must be vector of length 6*nbasis. The data will be written in the order bf1_xx, bf1_yx, bf1_yy, bf1_zx, bf1_zy, bf1_zz, ...

Return the label of the basis set. label() return the same string as name() if keyword 'name' was provided, otherwise it is a unique descriptive string which can be arbitrarily long.

References name().

Return the maximum angular momentum found in the given contraction number for any shell.

Return the maximum number of Cartesian functions that any shell has. The optional argument is an angular momentum increment.

Returns a GaussianBasisSet object that consists of the basis functions for each atom in this followed by the basis functions in B for the corresponding atom. The Molecule object for the two basis sets must be identical.

Print a detailed description of the basis set.

Reimplemented from sc::DescribedClass.

The location of center icenter. The xyz argument is 0 for x, 1 for y, and 2 for z.

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::SavableState.

Compute the values for the given shell functions at position r. See the other values(...) members for more information.

Compute the values for this basis set at position r. The basis_values argument must be vector of length nbasis.