Perturbo uses the results of SCF and nSCF Quantum Espresso calculations, as well as some subroutines from this package. As a result, different versions of Perturbo are compatible with specific versions of Quantum Espresso. In the table below you can check which version of Quantum Espresso you need for your version of Perturbo.
In addition, the table shows the types of compilers for which each version of Perturbo was tested (specific MPI versions and implementations are shown in parentheses).
| PERTURBO | Quantum Espresso | Compiler | Parallization | GPU | Remarks |
|---|---|---|---|---|---|
| 3.0 | 7.3.1 7.3 |
Intel Compiler (2023.0.0) Intel Compiler Classic (2023.0.0) GCC (9.4.0) NVIDIA (23.1) |
MPI (MVAPICH2 2.3.7, Intel MPI 2021.8.0) OpenMP(OpenMP 5.2) OpenACC | ✔️ | NVIDIA (23.9-24.5) is not suggested due to the known bug (TPR #35668) |
| 2.1 | 7.2 | Intel Compiler (2023.0.0) Intel Compiler Classic (2023.0.0) GCC (9.4.0) |
MPI (MVAPICH2 2.3.7, Intel MPI 2021.8.0) OpenMP(OpenMP 5.2) | ❌ | |
| 2.0 | 7.0 | Intel Compiler (2023.0.0) Intel Compiler Classic (2023.0.0) GCC (9.4.0) |
MPI (MVAPICH2 2.3.7, Intel MPI 2021.8.0) OpenMP(OpenMP 5.2) | ❌ | |
| 1.0 | 6.5 6.4: For compatibility with 6.4 add in the make.sys file: FFLAGS += -D__QE64 |
Intel Compiler Classic (2022.0.0) | MPI (MVAPICH2 2.3.7) OpenMP(OpenMP 5.2) | ❌ |