Version 2.7.2

Minor update to version 2.7.2. This release backports some critical fixes from the version 3 series (#231).

Version 3.1.0

Features:

• Small benchmark driver
• Some automatic convergence detection
• Rudimentary method to estimate homo-lumo gap
• Python documentation

Improvements:

• Memory optimizations in multiply
• Early exit for WOM
• Intermediate energies printed by WOM (for heat capacity estimate)
• Write comment feature for the logger
• Merge triplet lists function

Bug Fixes:

• Fix use of fractional charge in dense eigensolver
• Extra warnings added to the debug setting, with appropriate fixes
• When number of matrix elements couldn't fit in int4, there was a bug
• TRS4 had some issues with division by zero for the exact solution
• Enforce F2003 standard

Check BigDFT 3.1.0 Pre-release

Pre-release for testing with BigDFT

Version 3.0.0

Version upped to 3 because of a significant change to the density matrix solver interfaces (not because there are a ton of new features). Basically, instead of an integer for the number of electrons, it now takes in a float which is the trace of the density matrix you want. This clarifies some of the factors of two issues, and leaves room for partial occupancy.

Features:

• Floating point number for number of electrons
• IsIdentity routine
• Similarity transform helper
• McWeeny step helper
• Reduce dimension feature
• Maps with integer optional data
• Should avoid assign alloc everywhere, including data types, using proper copy routines for all derived types.
• Print the process grid information.
• Fix integer out of bounds potential issue in I/O.
• Eigensolver based dense fallback for most routines.
• Wave operator minimization method.

Check BigDFT 2.8-4

Code uniformity changes (#200)

* Cleanup for triplets/timers/loggins/errors

Credit to ChatGPT

* Copy/construct pattern for solver parameters and permutations

* Cleanup + Examples

* Linting

* Example fixes

* Variable fixes

* Remove unused variable

* Comment typo fix

credit chatgpt

* Fix interface issue

* Additional cleanup

* Remove timers

* Fix missing in/out intent

* Explicit copy routine for triplet lists

* Additional include

* Don't used fixed shape

* Split up the multiply

* Generic error should be public

* Cleaner implementation of dense conversion

* Spacing

* Cleanup the matrix reduction module

* More assorted cleanup

* More cleanup

* Spacing fixes

* Last set of spacing issues

* lint

* lint

Check bigdft 2.8-3

ntpoly_2.8_bigdft3

Reinforce the pattern of destructing at the start of a constructor

Check bigdft 2.8-2

ntpoly_2.8_bigdft_2

Fix cmake

Version 2.7.1

Minor update to version 2.7.1. To be synchronized with ELSI.

Features:

• Utilities for generating ELSI releases
• Export pkg-conf
• Fill dense matrix of 1s

Bug Fixes:

• MPI datatypes fixes

check bigdft 2.8

This is a test release to help understand the role of finite temperature in BigDFT calculations.

Version 2.7.0

Since 2.6.0 never got past beta, this wraps in those changes.

Features:

• Logger can now print to a file, or an open file stream, so you can integrate it into your code
• Pivoted cholesky decomposition for generating localized orbitals

Bug Fixes:

• Fixed code hang when openmp threads are capped to 1
• Fixed a bug that can emerge in the PM solver when exact convergence leads to division by zero