DeePMD-kit-Fortran-C-interface

For C++ Interface, please refer to here.

A Test Code for constructing Fortran/C Interface of DeePMD-kit

Overall

Fortran provide direct C interface through ISO_C_BINDING module, so it would be convinient to compile interface support DeePMD-kit computation.

First, user should download libdeepmd_c from DeePMD-kit release page, and uncompress it into some place. In the following, the path of libdeepmd_c is noted as <libdeepmd_c>.

cd /some/place
wget https://github.com/deepmodeling/deepmd-kit/releases/download/v2.2.2/libdeepmd_c.tar.gz
tar xf libdeepmd_c.tar.gz

C Interface

This Interface includes file: call_potential.c

call_potential.c: a simple C program for testing C/C++ Interface.

The compilation

Compile the c program

gcc -o call call_potential.c -I <libdeepmd_c>/include -lstdc++ -L <libdeepmd_c>/lib -Wl,--no-as-needed -ldeepmd_op -ldeepmd_c -Wl,-rpath,<libdeepmd_c>/lib

The PATH is set according to your installation path. Use the program "call" to call the deepmd through C. The graph.pb is DPA-1 OC2M potential as an example to be used by C program.

Fortran/C Interface coding

This Interface includes file: deepmd_wrapper.f90 fortran_call.f90

deepmd_wrapper.f90: Fortran wrapper for c function

fortran_call.f90: Fortran test program to call C(of course, finally call deepmd)

The compilation

Compile the fortran test program

gfortran -o fortran_call deepmd_wrapper.f90 fortran_call.f90 -I <libdeepmd_c>/include -lstdc++ -L <libdeepmd_c>/lib -ldeepmd_op -ldeepmd_c -Wl,-rpath,<libdeepmd_c>/lib