Library mode

DMFTwDFT consists of a library mode that can be used to interface other DFT codes to the framework to enable full charge self-consistent DFT+DMFT calculations. This calls Fortran subroutines to obtain information to update charge density within the DFT+DMFT loop. Specifically, one can pass the \(k\)-points information within DFT to the subroutine dmft_nkij() and can obtain the DMFT Occupancy matrix matrix at each \(k\)-point, \(n_{kij}\) for computing the charge density \(\rho(r)\). The example of using this library can be found in library-mode-test directory. Instructions on how to compile this mode is provided in the installation section.

For a detailed explanation of DMFTwDFT please refer to the documents in the manuals directory and the articles DMFTwDFT and PhysRevB.90.235103.