The WriteElectrostaticPotential class writes the electrostatic potential at user defined grid points to the standard output or to a separate file. More...
#include <chemistry/qc/wfn/esp.h>
Public Member Functions | |
| WriteElectrostaticPotential (const Ref< KeyVal > &) | |
| The KeyVal constructor. More... | |
 Public Member Functions inherited from sc::WriteGrid | |
| WriteGrid (const Ref< KeyVal > &) | |
| The KeyVal constructor. More... | |
| void | run () |
| Writes the grid data. | |
| 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. | |
| virtual void | print (std::ostream &=ExEnv::out0()) const |
| Print the object. | |
| 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... | |
Protected Member Functions | |
| void | initialize () |
| Prepares some pre-caculated values before the repetitive grid calculations are perfomed. | |
| void | label (char *buffer) |
| A label that identifies the scalar function evaluated at the grid points, is written to the buffer argument. More... | |
| Ref< Molecule > | get_molecule () |
| Returns the molecule around which the grid values are calculated. | |
| double | calculate_value (SCVector3 point) |
| Returns the value of the scalar function at the given coordinate. | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Protected Attributes | |
| Ref< Wavefunction > | wfn_ |
| Ref< SymmSCMatrix > | ao_density_ |
| Ref< SymmSCMatrix > | pc_mat_ |
| bool | electronic_ |
| bool | nuclear_ |
| Protected Attributes inherited from sc::WriteGrid | |
| std::string | filename_ |
| Ref< Grid > | grid_ |
| std::string | format_ |
| void(WriteGrid::* | write_format_ )(std::ostream &out) |
Detailed Description
The WriteElectrostaticPotential class writes the electrostatic potential at user defined grid points to the standard output or to a separate file.
Constructor & Destructor Documentation
◆ WriteElectrostaticPotential()
The KeyVal constructor.
wfnThe Wavefunction of which the electrostatic potential is calculated. There is no default for this option.
nuclearWether the nuclear terms should be included in the electrostatic potential. The default is yes.
electronicWether the electronic terms should be included in the electrostatic potential. The default is yes.
Member Function Documentation
◆ label()
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protectedvirtual |
A label that identifies the scalar function evaluated at the grid points, is written to the buffer argument.
The classname, concatenated with some important properties should be sufficient. No whitespace allowed, length of the string is limited to 256 characters.
Implements sc::WriteGrid.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/wfn/esp.h