LIO release 2.0
Past due by about 7 years
92% complete
The following improvements need to be ready for the upcoming release:
- Openshell working, both with CPU and GPU.
- Variable RMM removed from the whole program.
- SCF routine splitted up in several subroutines.
- Directory restructuration.
- File reformatting into F90 code.
- Proper output writing.
- Remove commented code.
- Test fixing.
- Remove MAGMA options for GPU mat…
The following improvements need to be ready for the upcoming release:
- Openshell working, both with CPU and GPU.
- Variable RMM removed from the whole program.
- SCF routine splitted up in several subroutines.
- Directory restructuration.
- File reformatting into F90 code.
- Proper output writing.
- Remove commented code.
- Test fixing.
- Remove MAGMA options for GPU matrix diagonalization; check if CUBLAS is usable instead.
- User Manual.
Other desired but not-that-necessary features include:
- Force/gradient calculation with ECP.
- Ehrenfest dynamics.