GitLab

Resolve "Update of omm_callback in libOMM"

Closes #7

See merge request ElectronicStructureLibrary/omm-bundle!15

Merge branch 'master' of gitlab.com:ElectronicStructureLibrary/omm-bundle into 7-update-of-omm_callback-in-libomm

Do not hardcode path for perl

See merge request ElectronicStructureLibrary/omm-bundle!14

Extension of MatrixSwitch and libOMM for linear-scaling calculations with sparse matrices

See merge request ElectronicStructureLibrary/omm-bundle!13

Several changes have been made to unify treatment of sparse and dense matrices and to speed up creation of sparse matrices: (1) Added conversion between csr and pddbc formats; (2) Conversion to/from csr format is now performed using m_copy; (3) Revised conversion and input/output of pdcsr matrices to ensure linear scaling with system size; (4) Conversion to pdcsr format and reading of pdcsr matrices has been made faster through reservation of necessary blocks beforehand; (5) Allocation of sparse and dense matrices is now performed by calling the same subroutine.

Updated input/output of matrices so that they are read/written only by the head node. The OMM calculation is now stopped if the minimum in the CG line search is not found (rescaling usually makes the calculation unstable).

Resolve "Prepare release 1.0.0"

Closes #3

See merge request ElectronicStructureLibrary/omm-bundle!12

Fix some error messages

See merge request esl/omm!11

Master

See merge request esl/omm!10