Skip to content

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.
Loading