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Release Notes for MQCPack
This file is meant to document key functionality changes developers
implement within MQCPack and push into our public repositories. Whenever
the list of new/modified/changes features/options becomes meaningful, Hrant
(hhratchian@ucmerced.edu) will update the version numbers. Such version
number updates will be documented here. Note that the minor version number
will often be updated near the start of the month and the revision number
in that case will be set to 0.
July 13, 2026
* MQCPack version set to 26.7.1.
* Added support for writing character scalar and fixed-width vector
MQC_Variable objects to Gaussian FAF/MatrixFile files through
MQC_Gaussian_Unformatted_Matrix_File%writeArray2.
* Added support for reading character scalar and fixed-width vector
MQC_Variable objects from Gaussian FAF/MatrixFile files through
MQC_Gaussian_Unformatted_Matrix_File%getArray.
* Added character scalar and vector support to the mqc_print and
mqc_print_mqcvariable interfaces.
* Added defined assignment for MQC_Gaussian_Unformatted_Matrix_File objects,
copying persistent metadata while leaving the destination disconnected.
* Improved FAF character-record compatibility, layout handling, file-unit
cleanup, and Gaussian-scalar caching.
July 13, 2026
* MQCPack version set to 26.7.0.
* Added character handling to MQC_Variable objects in MQC_Algebra2.
* Several minor code clean-ups and minor feature extensions.
November 10, 2025
* MQCPack version set to 25.11.1.
* Added a wrapper in MQC_General_LAPack for DGESV, which is used for linear
equation solving.
November 8, 2025
* MQCPack version set to 25.11.0.
* Added Contraction function for intrinsic real matrices.
* Added 'NuclearRepulsion' to the tokens available in getValReal in
MQC_Gaussian.
September 10, 2025
* MQCPack version set to 25.9.0.
* Added initial support for symmetric matrices stored in MQC variables to
be written in linear packed form to FAFs.
August 16, 2025
* MQCPack version set to 25.8.0.
* Minor updates for printing logical arrays made to MQC_General.
* Merged in updates from the Thompson Group.
July 30, 2025
* MQCPack version set to 25.7.3.
* Several updates to MQC_Integrals.
July 24, 2025
* MQCPack version set to 25.7.2.
* A couple of small updates to MQC_General.
July 6, 2025
* MQCPack version set to 25.7.1.
* Added cross product to MQC_General.
* Added matrix trim procedure to MQC_General.
July 1, 2025
* MQCPack version set to 25.7.0.
* Added functionality to MQC_Gaussian to load XC quadrature from FAFs.
June 18, 2025
* MQCPack version set to 25.6.3.
* Removed nmPeV in MQC_General. This is NOT a proper conversion factor.
June 16, 2025
* MQCPack version set to 25.6.2.
* Added a couple of debug flag fixes that were hardwired to TRUE.
* Added new routines for linear least squares fitting.
* Added additional functionality to MQC_Integrals.
June 2, 2025
* MQCPack version set to 25.6.0.
* Added a fix for the rpower function in MQC_Algebra2 that was causing some
matrix exponentiation cases to result in inf's and nan's.
May 28, 2025
* MQCPack version set to 25.5.1.
* Added a fix for l>=2 in the OS overlap recursions in MQC_Integrals.
* Added functionality in MQC_Integrals to evaluate basis functions at a
point in space.
May 26, 2025
* MQCPack version set to 25.5.0.
* Added major updates to MQC_Integrals for OS recursion solver for overlap
integrals.
* Added a general MQC_Float wrapper in MQC_General.
March 25, 2025
* MQCPack version set to 25.3.0.
* Added matrix-vector MatMul functionality to MQC_Algebra2.
* Added REHAPE functionality to MQC_Algebra2.
* Updated the build scripts to refer to the NVidia compiler in the user
interface rather than PGI.
January 6, 2025
* MQCPack version set to 25.1.1.
* The determinant object now uses the MQC_Bits object to store binary
strings. All routines that use determinant strings have been updated
to use the new object.
* Extensive change have been made to the CI operator matrix builder.
First, a new indexing routine using a genetic tree has been developed.
Second, new substitution level inputs have been developed so it is
possible to return only substitutions of specific spin combinations.
Third, a new routine had been written to allow for determinants
representing orbital subspaces to be combined, allowing for RAS or
MRPT2 etc.
January 4, 2025
* MQCPack version set to 25.1.0.
* Some new functionality added to MQC_Files to provide ability to have a
file unit number assigned by MQCPack so a main program or routine doesn't
need to keep track of which unit numbers should or shouldn't be
available. Note that GauOpen does this already and MQCPack has been
set-up to use GauOpen's assignment when working with Gaussian array
files.
* Some debug print routines have been added to a couple of the MQCPack
modules.
October 27, 2024
* MQCPack version set to 24.10.3.
* Added mqc_integrals.F03 to MQCPack.
October 22, 2024
* MQCPack version set to 24.10.2.
* Added factorial (MQC_dactorial) and double factorial
(MQC_doubleFactorial) functions have been added to MQC_General.
October 26, 2024
* MQCPack version set to 24.10.1.
* Began planning and structure preparation for building integral module.
September 9, 2024
* MQCPack version set to 24.9.1
* Added MQC_Binary to the build list.
* Fixed a bug in MQC_Binary that caused a compile-time error with gfortran.
* Updated the version number in $mqcroot/.other_libs/build_fcns/configure.ac_Makefile.
August 26, 2024
* MQCPack version set to 24.8.1
* Fixed an erroneous assumption in procedures mqc_dgeev_eigensystem_Full
and MQC_Variable_Matrix_Determinant that used on the real part of the
eigenvalues list and completely ignored the imaginary part. Now, these
routines evaluate the complex values and, because we are only concerned
with real determinants, tests if the determinant has an imaginery
component. In such cases, the program errors out.
June 25, 2024
* MQCPack version set to 24.6.1
* Fixed an error MQC_General whereby the Blank_At_Top argument was
effectively ignored in MQC_Print routines.
June 20, 2024
* MQCPack version set to 24.6.0.
* Small bug and minor feature updates.
* Added command line real reading function: mqc_get_command_argument_real
March 30, 2024
* MQCPack version set to 24.3.1.
* Multiple bug fixes between prior version and this one.
* Additional functionality added to CI Hamiltonian building procedures.
February 26, 2024
* MQCPack version set to 24.2.2.
* CI basis index to string subroutine implemented.
* UHF logical option has been removed from mqc_build_ci_hamiltonian and
slater_condon.
February 19, 2024
* MQCPack version set to 24.2.1.
* Top-of-file version text has been updated in all source files.
* LT has added new functionality to the CI matrix element building
procedures.
February 8, 2024
* MQCPack version set to 24.2.0.
* HPH qdded the binary object module, mqc_binary.F03, to the src directory. It
is not yet implemented with the build scripts or other code. That will come
soon.