Compile Options

Overview

Option	Type	Default
USE_LIBRI	Bool	OFF
USE_CMAKE_INC	Bool	OFF
USE_GREENX_API	Bool	OFF
ENABLE_FORTRAN_BIND	Bool	OFF
ENABLE_DRIVER	Bool	ON
ENABLE_TEST	Bool	ON
LIBRI_INCLUDE_DIR	String	empty
LIBCOMM_INCLUDE_DIR	String	empty

The options should be parsed as cmake command line options, for example, -DUSE_LIBRI=ON.

USE_LIBRI

When switching on, the code will be compiled with LibRI to handle contraction of RI tensors.

Note that the GW and EXX functionality requires the code compiled with LibRI, i.e. -DUSE_LIBRI=ON. RPA correlation energy can be computed without this flag on.

USE_CMAKE_INC

When switched on, the cmake.inc file will be used to initialize the compilers and other options.

This option would be deprecated in the future because it can be replaced by parsing cmake.inc to the command line option -C of cmake.

USE_GREENX_API

The minimax grids are part of the Green X library. When OFF, the plain-text minimax grids stored under src/minimax_grid/GreenX will be used. The transform coefficients are then calculated by calling an Python script. Switching to ON will make the code link to the GreenX library and call the API to generate the minimax grids and transform matrices.

In principle these two ways to get the minimax grids should be essentially the same. However, the plain-text grids were extracted at the early stage of the Green X library, and the grids can be missing for certain energy range and number of grid points. Thus it is recommended to use the API.

ENABLE_FORTRAN_BIND

When swicthed on, the Fortran binding for LibRPA will be built.

ENABLE_DRIVER

When swicthed on, the driver executable of LibRPA will be built.

ENABLE_TEST

When swicthed on, the unit tests of LibRPA will be built. After successful compile of LibRPA, one can issue make test under the build directory to perform the unit tests.

Note

At present the unit tests do not cover the whole code base. We are still working on it.

LIBRI_INCLUDE_DIR

The path to the include directory of LibRI. When empty, the internal LibRI will be used. Otherwise it will search for RI/ri/RI_Tools.h under the specified directory. Error will be raised if the search fails.

LIBCOMM_INCLUDE_DIR

The path to the include directory of LibComm. When empty, the internal LibComm will be used. Otherwise it will search for Comm/Comm_Tools.h under the specified directory. Error will be raised if the search fails.