sc::UnionBasisSet Class Reference
UnionBasisSet constructs a union of two GaussianBasisSet objects. More...
#include <chemistry/qc/basis/union.h>
Inheritance diagram for sc::UnionBasisSet:
Public Types | |
| enum | Basis12 { Basis1 =1, Basis2 =2, Basis1_and_Basis2 =12 } |
Public Member Functions | |
| UnionBasisSet (const Ref< KeyVal > &) | |
| The KeyVal constructor. More... | |
| UnionBasisSet (StateIn &) | |
| UnionBasisSet (const Ref< GaussianBasisSet > &bs1, const Ref< GaussianBasisSet > &bs2) | |
| void | save_data_state (StateOut &) |
saves this to so | |
| const Ref< GaussianBasisSet > & | basis1 () const |
| return basis1 | |
| const Ref< GaussianBasisSet > & | basis2 () const |
| return basis2 | |
| Basis12 | shell_to_basis (int s) const |
| reports in which basis shell s of the union basis is found | |
| Basis12 | function_to_basis (int f) const |
| reports in which basis function f of the union basis is found | |
 Public Member Functions inherited from sc::GaussianBasisSet | |
| Ref< GaussianBasisSet > | operator+ (const Ref< GaussianBasisSet > &B) |
| Uses UnionBasisSet to construct the sum of this and B. More... | |
| GaussianBasisSet & | operator= (const GaussianBasisSet &A) |
| const std::string & | name () const |
| Return the name of the basis set (is nonnull only if keyword "name" was provided) | |
| const std::string & | label () const |
| Return the label of the basis set. More... | |
| 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. | |
| unsigned int | ncenter () const |
| Return the number of centers. | |
| unsigned 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 the overall shell number, given a center and the shell number on that center. More... | |
| int | shell_to_center (int ishell) const |
| Return the center on which the given shell is located. More... | |
| unsigned int | nbasis () const |
| Return the number of basis functions. | |
| unsigned int | nbasis_on_center (int icenter) const |
| Return the number of basis functions on the given center. | |
| unsigned int | nprimitive () const |
| Return the number of primitive Gaussians (sum of number of primitives for each Shell) | |
| bool | has_pure () const |
| Return true if basis contains solid harmonics Gaussians. | |
| unsigned int | max_nfunction_in_shell () const |
| Return the maximum number of functions that any shell has. | |
| unsigned int | max_ncartesian_in_shell (int aminc=0) const |
| Return the maximum number of Cartesian functions that any shell has. More... | |
| unsigned int | max_nprimitive_in_shell () const |
| Return the maximum number of primitive Gaussian that any shell has. | |
| unsigned int | max_angular_momentum () const |
| Return the highest angular momentum in any shell. | |
| unsigned int | max_ncontraction () const |
| Return the maximum number of Gaussians in a contraction in any shell. | |
| unsigned int | max_am_for_contraction (int con) const |
| Return the maximum angular momentum found in the given contraction number for any shell. More... | |
| unsigned 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 Shell & | operator() (int i) const |
| Return a reference to Shell number i. | |
| Shell & | operator() (int i) |
| Return a reference to Shell number i. | |
| const Shell & | operator[] (int i) const |
| Return a reference to Shell number i. | |
| Shell & | operator[] (int i) |
| Return a reference to Shell number i. | |
| const Shell & | shell (int i) const |
| Return a reference to Shell number i. | |
| Shell & | shell (int i) |
| Return a reference to Shell number i. | |
| const Shell & | operator() (int icenter, int ishell) const |
| Return a reference to Shell number ishell on center icenter. | |
| Shell & | operator() (int icenter, int ishell) |
| Return a reference to Shell number ishell on center icenter. | |
| const Shell & | shell (int i, int j) const |
| Return a reference to Shell number j on center i. | |
| Shell & | shell (int i, int j) |
| Return a reference to Shell number j on center i. | |
| int | find (int C, const GaussianShell &S) const |
| Return the absolute index of shell S located at center C in this basis. If the shell is not found, returns -1. | |
| double | r (int icenter, int xyz) const |
| The location of center icenter. More... | |
| int | values (const SCVector3 &r, ValueData *, double *basis_values) const |
| Compute the values for this basis set at position r. More... | |
| 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. More... | |
| 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. More... | |
| int | shell_values (const SCVector3 &r, int sh, ValueData *, double *basis_values) const |
| Compute the values for the given shell functions at position r. More... | |
| 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. More... | |
| 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. More... | |
| 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. | |
| virtual void | print (std::ostream &=ExEnv::out0()) const |
| Print a detailed description of the basis set. | |
| GaussianBasisSet (StateIn &si) | |
restores this from si | |
| GaussianBasisSet (const Ref< KeyVal > &) | |
| The KeyVal constructor. More... | |
| GaussianBasisSet (const Ref< Molecule > &molecule, const std::vector< GaussianShell > &shells, const std::vector< unsigned int > &shell_to_center, std::string name=std::string(), std::string label=std::string()) | |
| Constructs GaussianBasisSet from a Molecule and a vector of GaussianShells. More... | |
| GaussianBasisSet (const GaussianBasisSet &) | |
| 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. More... | |
| 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. More... | |
| virtual void | save_vbase_state (StateOut &) |
| Save the virtual bases for the object. More... | |
| Public Member Functions inherited from sc::DescribedClass | |
| DescribedClass (const DescribedClass &) | |
| DescribedClass & | operator= (const DescribedClass &) |
| ClassDesc * | class_desc () const MPQC__NOEXCEPT |
| This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More... | |
| const char * | class_name () const |
| Return the name of the object's exact type. | |
| int | class_version () const |
| Return the version of the class. | |
| Ref< DescribedClass > | ref () |
| Return this object wrapped up in a Ref smart pointer. More... | |
| Public Member Functions inherited from sc::RefCount | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More... | |
| 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. More... | |
Additional Inherited Members | |
| Static Public Member Functions inherited from sc::GaussianBasisSet | |
| static Ref< GaussianBasisSet > | unit () |
| This will produce a GaussianBasisSet object composed of a a single "unit" basis function, i.e. More... | |
| 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. More... | |
| 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) |
| Protected Member Functions inherited from sc::GaussianBasisSet | |
| virtual void | set_matrixkit (const Ref< SCMatrixKit > &) |
| void | init (std::string name, std::string label, const Ref< Molecule > &molecule, const std::vector< Shell > &shell) |
| Initializes everything. More... | |
| 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. More... | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
| Protected Attributes inherited from sc::GaussianBasisSet | |
| Ref< Molecule > | molecule_ |
Detailed Description
UnionBasisSet constructs a union of two GaussianBasisSet objects.
The union basis on atom i includes the basis functions of A centered on i followed by the basis functions of B centered on i. Duplicate basis functions/shells are eliminated. The Molecule object for the two basis sets must be identical.
Constructor & Destructor Documentation
◆ UnionBasisSet()
The KeyVal constructor.
It does not call the basis class KeyVal constructor.
basis1- The first GaussianBasisSet object in the union.
basis2The second GaussianBasisSet object in the union.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/basis/union.h