Merge pull request #150 from leethomo86/master

Binary objects and subroutines

releaseNotes.txt

@@ -0,0 +1,23 @@
+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.
+
+
+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.

src/mqc_FullWavefunction.F03

@@ -1,22 +1,18 @@
 ! A generic linked list object
 module MQC_FullWavefunction
-!                                                                           
+!
 !     **********************************************************************
 !     **********************************************************************
 !     **                                                                  **
 !     **               The Merced Quantum Chemistry Package               **
 !     **                            (MQCPack)                             **
-!     **                       Development Version                        **
-!     **                            Based On:                             **
-!     **                     Development Version 0.1                      **
-!     **                                                                  **
 !     **                                                                  **
 !     ** Written By:                                                      **
-!     **    Lee M. Thompson, Xianghai Sheng, and Hrant P. Hratchian       ** 
-!     **                                                                  **
+!     **    Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P.   **
+!     **    Hratchian                                                     **
 !     **                                                                  **
-!     **                      Version 1.0 Completed                       **
-!     **                           May 1, 2017                            **
+!     **                         Version 24.02.1                          **
+!     **                        Feburary 19, 2024                         **
 !     **                                                                  **
 !     **                                                                  **
 !     ** Modules beloning to MQCPack:                                     **

src/mqc_algebra.F03

@@ -38,17 +38,13 @@ Module MQC_Algebra
 !     **                                                                  **
 !     **               The Merced Quantum Chemistry Package               **
 !     **                            (MQCPack)                             **
-!     **                       Development Version                        **
-!     **                            Based On:                             **
-!     **                     Development Version 0.1                      **
-!     **                                                                  **
 !     **                                                                  **
 !     ** Written By:                                                      **
-!     **    Lee M. Thompson, Xianghai Sheng, and Hrant P. Hratchian       **
-!     **                                                                  **
+!     **    Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P.   **
+!     **    Hratchian                                                     **
 !     **                                                                  **
-!     **                      Version 1.0 Completed                       **
-!     **                           May 1, 2017                            **
+!     **                         Version 24.02.1                          **
+!     **                        Feburary 19, 2024                         **
 !     **                                                                  **
 !     **                                                                  **
 !     ** Modules beloning to MQCPack:                                     **

src/mqc_algebra2.F03

@@ -7,17 +7,13 @@ Module MQC_Algebra2
 !     **                                                                  **
 !     **               The Merced Quantum Chemistry Package               **
 !     **                            (MQCPack)                             **
-!     **                       Development Version                        **
-!     **                            Based On:                             **
-!     **                     Development Version 0.1                      **
-!     **                                                                  **
 !     **                                                                  **
 !     ** Written By:                                                      **
-!     **    Lee M. Thompson, Xianghai Sheng, and Hrant P. Hratchian       **
-!     **                                                                  **
+!     **    Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P.   **
+!     **    Hratchian                                                     **
 !     **                                                                  **
-!     **                      Version 1.0 Completed                       **
-!     **                           May 1, 2017                            **
+!     **                         Version 24.02.1                          **
+!     **                        Feburary 19, 2024                         **
 !     **                                                                  **
 !     **                                                                  **
 !     ** Modules beloning to MQCPack:                                     **