23 #ifndef _chemistry_qc_wfn_esp_h
24 #define _chemistry_qc_wfn_esp_h
26 #include <chemistry/qc/wfn/wfn.h>
27 #include <chemistry/molecule/molecule.h>
28 #include <math/mmisc/grid.h>
43 void label(
char* buffer);
A template class that maintains references counts.
Definition: ref.h:361
The WriteElectrostaticPotential class writes the electrostatic potential at user defined grid points ...
Definition: esp.h:34
WriteElectrostaticPotential(const Ref< KeyVal > &)
The KeyVal constructor.
double calculate_value(SCVector3 point)
Returns the value of the scalar function at the given coordinate.
The abstract WriteGrid class provides an interface for writing the value of a scalar function evaluat...
Definition: grid.h:85
void label(char *buffer)
A label that identifies the scalar function evaluated at the grid points, is written to the buffer ar...
a 3-element version of SCVector
Definition: vector3.h:43
Ref< Molecule > get_molecule()
Returns the molecule around which the grid values are calculated.
void initialize()
Prepares some pre-caculated values before the repetitive grid calculations are perfomed.
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14
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