GitLab

Occ number non aufbau

See merge request elsi_project/elsi_interface!270

Frozen core fixes

See merge request elsi_project/elsi_interface!269

Compute "+V" in frozen core more efficiently

See merge request elsi_project/elsi_interface!268

Frozen core

See merge request elsi_project/elsi_interface!267

In principle the code as written can be used with any eigensolver. Currently
it is only enabled for ELPA.

Use OpenMPI 4.1.0 in CI

See merge request elsi_project/elsi_interface!266

Update year to 2021

See merge request elsi_project/elsi_interface!265

Add missing BibTeX entry

See merge request elsi_project/elsi_interface!264

Update density matrix build

See merge request elsi_project/elsi_interface!263

Do not consider basis functions removed due to ill-conditioning.

Simplify complex density matrix build

See merge request elsi_project/elsi_interface!262

In the complex case, it is ok to take the square root of negative
numbers. Therefore, there is no need to check whether or not all
the occupation numbers are non-negative.

Update density matrix build

See merge request elsi_project/elsi_interface!261

The code now handles occupation numbers that are all zero.

Update EigenExa url and version in doc

See merge request elsi_project/elsi_interface!260

Update density matrix build

See merge request elsi_project/elsi_interface!259

The code should now be able to handle a special case where the occupation
numbers are like 0, ..., 0, 1, ..., 1, 0, ..., 0.

Occupation numbers

See merge request elsi_project/elsi_interface!258

Before using bisection to find the chemical potential, first check
if one of the interval bounds is already a solution.

Update CMakeLists.txt for SCOTCH

See merge request elsi_project/elsi_interface!257