PDE.h File Reference

Input file generation for NGSolve. More...

#include "Residue.h"
#include <vector>
#include "Defs.h"

Go to the source code of this file.

Classes
class	PDE
	This class holds the information to generate PDE files which can are used to compute potential energies. More...

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Detailed Description

Input file generation for NGSolve.

Depending on the mode mFES is, here PDE files are generated for potential energy difference compuations or for generation of PKINT files to compute pKA values and W-matrix elements to be used by Karlsberg2 program.

Author:

Ilkay Sakalli