OCEAN v2 beta 2

Some updates to the FFT/FFTW handling.

OCEAN v2 beta 1

v. 2.0

Major Features:

1. RIXS! The valence BSE code (formerly AI2NBSE by Hadley Lawler, et al) is now included, allowing for direct RIXS calculations with a relatively simple workflow. See the diamond example.
2. The optimal basis functions (PAW-style reconstruction) has been improved. Thanks to Eric Shirley for these changes.

Minor Features:

1. Changes under the hood to MPI calls in the BSE.
2. More consistent determination of the Fermi level for metallic systems.

Bug fixes

1. Some bugs that surfaced with MPI calls, see Makefile.arch.example for new -D__OLD_MPI flag.

OCEAN v1.2.0

v. 1.2.0

Major Feature: LDA+U

Fixed up LDA+U support (QuantumEspresso only). Thanks to Yufeng Liang for
spearheading this effort.

Minor Features:

1. Improvements to the parsing of QE wavefunctions
2. More consistent determination of the Fermi level for metallic systems.

Bug fixes

1. Some bugs that surfaced with MPICH
2. Cleaned up the OCEAN2/Makefile

OCEAN v.1.1.5

v. 1.1.5

Bug Fix

Changed mpi_double to mpi_double_precision in several files.
Thanks to Liang Li at ANL for the bug report.

OCEAN v1.1.4

v. 1.1.4

Bug Fix

The array ordering of calls to FFTW was switched (C/Fort). Only compilations using FFTW (-D__FFTW3 in Makefile.arch) would have been affected.

OCEAN v1.1.3

​## v. 1.1.3​​

Minor feature updates:​

1. Option to disable spin-orbit splitting from the input file
2. Code can generate its own cnbse.spect_range
3. Code detects when number of xpoints is too small compared to bands​

Under the hood​:

1. Some checks for NaN cropping up in BSE
2. Some support for FFTW instead of legacy FFT in OBF pathway
3. Some support for RIXS workflows

OCEAN v1.1

Version 1.1

Major features include:

1. Parallel BSE
2. Core-level shifts
3. Improvements to the input and defaults
4. Bug fixes

OCEAN v1.0.0

Version 1.0.0

v1.0.0 rc1

This is release candidate 1 for 1.0.0

OCEAN beta v0.9.0

Merge branch 'develop'