Library ModeΒΆ

Source directory: examples/library_mode

This example demonstrates calling the DMFT library interface from Fortran. It is intended for developers integrating DMFTwDFT into a DFT code for charge self-consistency.

Included files,

  • test.F90

  • Makefile

  • make.inc

  • dmft_params.dat

  • sig.inp

  • wannier90.eig

  • DMFT_mu.out

  • INFO_DFT_loop

The example program builds an 8 \(\times\) 8 \(\times\) 8 uniform k-mesh, assigns normalized k-point weights, calls Compute_DMFT, and prints representative band_win, DMFT_eval, and DMFT_evec values.

The core call in test.F90 is,

call Compute_DMFT(nkpts, num_wann, kpts, wght, band_win, DMFT_eval, DMFT_evec)

Before compiling,

  • Build DMFTwDFT so libdmft.a is available.

  • Generate or provide the matching wannier90.chk file.

  • Ensure make.inc points to the same compiler, MPI, and library stack used to build DMFTwDFT.

  • Make libdmft.a visible to the link line, for example by copying it into the example directory or editing LIBS/library paths.

Compile and run from a copied and edited example directory,

make
mpirun -np 4 ./test.x

For a detailed overview on the DMFTwDFT library mode, see Library Mode.