ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

3rd variant of Fortran wrapper for DFTB+ calling LAMMPS

Browse Source
This commit is contained in:
Steve Plimpton
2017-07-03 14:24:16 -06:00
parent 6fc0a94e87
commit f670dba3d0
13 changed files with 1686 additions and 4 deletions
Download Patch File Download Diff File Expand all files Collapse all files

40
examples/COUPLE/fortran3/LAMMPS-wrapper.h Normal file
View File

@ -0,0 +1,40 @@
/* -----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ------------------------------------------------------------------------
Contributing author: Karl D. Hammond <karlh@ugcs.caltech.edu>
University of Tennessee, Knoxville (USA), 2012
------------------------------------------------------------------------- */
/* This is set of "wrapper" functions to assist LAMMPS.F90, which itself
provides a (I hope) robust Fortran interface to library.cpp and
library.h. All prototypes herein COULD be added to library.h instead of
including this as a separate file. See the README for instructions. */
#ifdef __cplusplus
extern "C" {
#endif
/* Prototypes for auxiliary functions */
void lammps_open_fortran_wrapper (int, char**, MPI_Fint, void**);
int lammps_get_ntypes (void*);
int lammps_extract_compute_vectorsize (void*, char*, int);
void lammps_extract_compute_arraysize (void*, char*, int, int*, int*);
int lammps_extract_fix_vectorsize (void*, char*, int);
void lammps_extract_fix_arraysize (void*, char*, int, int*, int*);
void lammps_error_all (void*, const char*, int, const char*);
#ifdef __cplusplus
}
#endif
/* vim: set ts=3 sts=3 expandtab: */