| Module | Source File | Description |
|---|---|---|
| dftd3 | dftd3.f90 | |
| dftd3_accuracy | accuracy.f90 | Translation of accuracy targets into summation parameters. |
| dftd3_api | api.f90 | Definition of the public C-API of s-dftd3 |
| dftd3_app_argument | argument.f90 | Implementation of the argument list processor. |
| dftd3_app_cli | cli.f90 | |
| dftd3_app_driver | driver.f90 | |
| dftd3_app_help | help.f90 | |
| dftd3_app_toml | toml.f90 | Implementation of a parameter database for damping parameters |
| dftd3_citation | citation.f90 | Module for handling citation data |
| dftd3_cutoff | cutoff.f90 | |
| dftd3_damping | damping.f90 | |
| dftd3_damping_atm | atm.f90 | |
| dftd3_damping_cso | cso.f90 | |
| dftd3_damping_mzero | mzero.f90 | |
| dftd3_damping_optimizedpower | optimizedpower.f90 | |
| dftd3_damping_rational | rational.f90 | |
| dftd3_damping_z | z.f90 | |
| dftd3_damping_zero | zero.f90 | |
| dftd3_data | data.f90 | |
| dftd3_data_r4r2 | r4r2.f90 | |
| dftd3_data_vdwrad | vdwrad.f90 | |
| dftd3_disp | disp.f90 | |
| dftd3_feature | feature.F90 | Query the optional features s-dftd3 was built with |
| dftd3_fourier_decomposition | decomposition.f90 | Separable low-rank representation of the environment dependent C6 coefficients. |
| dftd3_fourier_ewald | ewald.f90 | Reciprocal space evaluation of the two-body dispersion energy. |
| dftd3_fourier_fft | fft.f90 | Complex fast Fourier transform on a three-dimensional mesh. |
| dftd3_fourier_jacobi | jacobi.f90 | Eigensolver for small dense symmetric matrices. |
| dftd3_fourier_kernel | kernel.f90 | Reciprocal space representation of the damped dispersion potential. |
| dftd3_fourier_spme | spme.f90 | Smooth particle mesh evaluation of the two-body dispersion energy. |
| dftd3_gcp | gcp.f90 | calculates the s-type overlap integral over 1s, 2s and 3s slater functions added support for 3s functions ovl = overlap integral za = slater exponent atom A zb = slater exponent atom B R = distance between atom A and B Inspired by mopac7.0 |
| dftd3_gcp_param | param.f90 | |
| dftd3_model | model.f90 | |
| dftd3_mpi | mpi.f90 | MPI aware entry points of the dispersion calculation. |
| dftd3_mpi_utils | mpi_utils.F90 | Thin wrappers around the MPI calls used by s-dftd3. |
| dftd3_ncoord | ncoord.f90 | |
| dftd3_output | output.f90 | |
| dftd3_param | param.f90 | |
| dftd3_partition | partition.f90 | Work partitioning for externally distributed dispersion calculations |
| dftd3_reference | reference.f90 | |
| dftd3_utils | utils.f90 | |
| dftd3_version | version.f90 | Versioning information on this library. |