interfacing.rst

Interfacing a QM program and PCMSolver

For the impatients: tl;dr

In these examples, we want to show how every function in the API works. If your program is written in Fortran, head over to fortran-example If your program is written in C/C++, head over to C-example

How PCMSolver handles potentials and charges: surface functions

Electrostatic potential vectors and the corresponding apparent surface charge vectors are handled internally as surface functions. The actual values are stored into Eigen vectors and saved into a map. The mapping is between the name of the surface function, given by the programmer writing the interface to the library, and the vector holding the values.

What you should care about: API functions

These are the contents of the pcmsolver.h file defining the public API of the PCMSolver library. The Fortran bindings for the API are in the pcmsolver.F90 file. The indexing of symmetry operations and their mapping to a bitstring is explained in the following Table. This is important when passing symmetry information to the :cpppcmsolver_new function.

Index	zyx	Generator	Parity
0	000	E	1.0
1	001	Oyz	-1.0
2	010	Oxz	-1.0
3	011	C2z	1.0
4	100	Oxy	-1.0
5	101	C2y	1.0
6	110	C2x	1.0
7	111	i	-1.0

mock_pcmsolver.h

Host input forwarding

PCMInput

Internal details of the API

Meddle