C++ Port of DFT-D4

This project is a port of the dftd4 project to C++ and provides the D4(EEQ)-ATM method.

Requirements

cpp-d4 depends on cblas and lapacke, the C implementation of blas and lapack.

Building This Project

This project is build with meson, to setup and perform a build run:

meson setup _build
meson compile -C _build

Run the test suite with:

meson test -C _build --print-errorlogs

In addition to meson, one can use CMake to build cpp-d4 and include it into external projects (see for example https://github.com/conradhuebler/curcuma).

cmake -DCMAKE_BUILD_TYPE=RelWithDebInfo ..
make

The tests can be started with

make test

In case, cblas and lapacke can not be found using cmake (which for example happens on Ubuntu), one can specify one include and library path for both dependencies.

cmake -DCMAKE_BUILD_TYPE=RelWithDebInfo .. -DD4LIBS_DIR=/usr/lib/ -DD4INCLUDE_DIR=/usr/include/

cmake -DCMAKE_BUILD_TYPE=RelWithDebInfo .. -DD4LIBS_DIR=$(find /usr -name 'cblas.so' |head -n1 |sed 's/cblas.so//g') -DD4INCLUDE_DIR=$(find /usr -name 'cblas.h' |head -n1 |sed 's/cblas.h//g')

Using CMake it is then easy to include cpp-d4 in an own project.

if(NOT DEFINED D4LIBS_DIR AND NOT DEFINED D4INCLUDE_DIR)
  	find_package(LAPACKE REQUIRED)
	find_package(CBLAS CONFIG REQUIRED)
else()
	include_directories(${INCLUDE_DIR})
endif(DEFINED D4LIBS_DIR AND DEFINED D4INCLUDE_DIR)

add_subdirectory(cpp-d4)

if(DEFINED D4LIBS_DIR AND DEFINED D4INCLUDE_DIR)
    target_link_libraries(yourproject PUBLIC libcpp_d4 cblas lapacke )
else()
    target_link_libraries(yourproject PUBLIC libcpp_d4 ${LAPACKE_LIBRARIES}  ${CBLAS_LIBRARIES} )
endif(DEFINED D4LIBS_DIR AND DEFINED D4INCLUDE_DIR)

Citations

• E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215
• E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222
• E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys., 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A

License

DFT-D4 is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

DFT-D4 is distributed in the hope that it will be useful, but without any warranty; without even the implied warranty of merchantability or fitness for a particular purpose. See the GNU Lesser General Public License for more details.