For details on how to obtain a copy, see https://onetep.org/code.
To find out what’s new, see the release notes below:
ONETEP 7.2 Academic Release
===========================
2024.08.06.
New features:
* Spin-dependent NGWFs. Allow NGWFs to be optimised separately for each spin channel.
Use NGWFS_SPIN_POLARISED or NGWFS_SPIN_POLARIZED to activate.
* Fast calculation of density. For more information, see
https://docs.onetep.org/performance.html#fast-density-calculation-for-users
* Fast calculation of local potential integrals. For more information, see
https://docs.onetep.org/performance.html#fast-local-potential-integrals-for-users
* Experimental GPU support using OpenACC (not documented yet).
Pass -DGPU_ACC at compile time to activate.
A compiler supporting OpenACC is required.
Ported features:
– Hartree-Fock exchange (partially),
– Structure factor (fully ported),
– Direct ion-ion summation (fully ported),
– Fast density (method 3 fully ported),
– Fast local potential integrals (basic port).
* Experimental GPU port of FFT-box interpolations and filtering (not documented yet).
Pass -DGPU_FFT_CUFFT_ACC or -DGPU_FFT_CUFFT_CUDA, in addition to -DGPU_ACC,
to select a cuFFT backend (OpenACC or CUDA). A compiler supporting OpenACC and
the cuFFT library are required for both backends. The CUDA backend additionally
requires CUDA Fortran.
These are only used in fast density and fast local potential integrals for now.
* UPF PAW pseudopotentials are now recognized.
* Band structure (spectral function) unfolding including perturbative treatment
of the spin-orbit interaction now available using relativistic (j-dependent)
norm-conserving pseudopotentials. Details on this task are given in
https://docs.onetep.org/spectral_function_unfolding.html
* Updated single k-point method.
Minor improvements:
* Wigner-Seitz convention for PBCs in DFTB.
* Force-test is now compatible with DFTB.
* Methfessel-Paxton and Gaussian smearing in EDFT.
* Modern FFTW interface. For more information, see
https://fftw.org/doc/Calling-FFTW-from-Modern-Fortran.html
Pass -DUSE_MODERN_FFTW at compile time to activate.
* Compatibility with NAG Fortran.
* Compatibility with Intel Fortran ifx 2024.1.0.
* Multiple bug fixes.