| Module | Source File | Description |
|---|---|---|
| class_molecule | compat.f90 | |
| class_param | compat.f90 | |
| class_results | compat.f90 | |
| class_set | compat.f90 | |
| class_wsc | compat.f90 | |
| dftd4 | dftd4.f90 | |
| dftd4_api | api.f90 | Definition of the public C-API of dftd4 |
| dftd4_blas | blas.F90 | Interface to BLAS library |
| dftd4_charge | charge.f90 | Interface to the charge model |
| dftd4_compat | compat.f90 | This is a compatibility module for dftd4 2.5.0 reproducing enough of the old API to compile the interface with Vasp. |
| dftd4_cutoff | cutoff.f90 | Realspace cutoff and lattice point generator utilities |
| dftd4_damping | damping.f90 | Generic interface to define damping functions for the DFT-D4 model |
| dftd4_damping_atm | atm.f90 | Implementation of the Axilrod-Teller-Muto triple dipole dispersion contribution with a modified zero (Chai–Head-Gordon) damping together with the critical radii from the rational (Becke–Johnson) damping. |
| dftd4_damping_rational | rational.f90 | Implementation of the rational (Becke–Johnson) damping function. |
| dftd4_data | data.f90 | Element specific data needed for the DFT-D4 model |
| dftd4_data_covrad | covrad.f90 | |
| dftd4_data_en | en.f90 | |
| dftd4_data_hardness | hardness.f90 | |
| dftd4_data_r4r2 | r4r2.f90 | |
| dftd4_data_wfpair | wfpair.f90 | |
| dftd4_data_zeff | zeff.f90 | |
| dftd4_disp | disp.f90 | High-level wrapper to obtain the dispersion energy for a DFT-D4 calculation |
| dftd4_model | model.f90 | Re-export of all dispersion models |
| dftd4_model_d4 | d4.f90 | Definition of the D4 dispersion model for the evaluation of C6 coefficients. |
| dftd4_model_d4s | d4s.f90 | Definition of the D4S dispersion model for the evaluation of C6 coefficients. |
| dftd4_model_type | type.f90 | Definition of the abstract base dispersion model for the evaluation of C6 coefficients. |
| dftd4_model_utils | utils.f90 | Utility functions for the dispersion models |
| dftd4_ncoord | ncoord.f90 | |
| dftd4_numdiff | numdiff.f90 | Numerical differentation of DFT-D4 model |
| dftd4_output | output.f90 | |
| dftd4_param | param.f90 | |
| dftd4_reference | reference.f90 | |
| dftd4_utils | utils.f90 | |
| dftd4_version | version.f90 | Versioning information on this library. |
| dfuncpar | compat.f90 | |
| dispersion_calculator | compat.f90 | |
| mctc_environment | compat.f90 | |
| pbc_tools | compat.f90 |