diff --git a/.other_libs/build_fcns/configure.ac_MatrixFile b/.other_libs/build_fcns/configure.ac_MatrixFile index c684d563..c5e54ad4 100644 --- a/.other_libs/build_fcns/configure.ac_MatrixFile +++ b/.other_libs/build_fcns/configure.ac_MatrixFile @@ -1,4 +1,4 @@ -AC_INIT([MQC_Pack], [0.1.1], [hhratchian@ucmerced.edu]) +AC_INIT([MQC_Pack], [24.3.1], [hhratchian@ucmerced.edu]) AM_INIT_AUTOMAKE([foreign]) AC_CONFIG_SRCDIR([src/mqc_general.F03]) AC_LANG([Fortran]) diff --git a/README.md b/README.md index 467ad828..47307e50 100644 --- a/README.md +++ b/README.md @@ -15,8 +15,8 @@ ** ** ** The Merced Quantum Chemistry Package ** ** (MQCPack) ** - ** Version 24.3.0 ** - ** March 29, 2024 ** + ** Version 24.3.1 ** + ** March 30, 2024 ** ** ** ** ** ** Written By: ** diff --git a/releaseNotes.txt b/releaseNotes.txt index f82a4e54..f051516e 100644 --- a/releaseNotes.txt +++ b/releaseNotes.txt @@ -8,6 +8,11 @@ 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. +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. diff --git a/src/mqc_FullWavefunction.F03 b/src/mqc_FullWavefunction.F03 index 177f6589..4f31d06d 100644 --- a/src/mqc_FullWavefunction.F03 +++ b/src/mqc_FullWavefunction.F03 @@ -11,8 +11,8 @@ module MQC_FullWavefunction ! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. ** ! ** Hratchian ** ! ** ** -! ** Version 24.3.0 ** -! ** March 29, 2024 ** +! ** Version 24.3.1 ** +! ** March 30, 2024 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_algebra.F03 b/src/mqc_algebra.F03 index 46380fb1..5f1ff078 100644 --- a/src/mqc_algebra.F03 +++ b/src/mqc_algebra.F03 @@ -43,8 +43,8 @@ Module MQC_Algebra ! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. ** ! ** Hratchian ** ! ** ** -! ** Version 24.3.0 ** -! ** March 29, 2024 ** +! ** Version 24.3.1 ** +! ** March 30, 2024 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_algebra2.F03 b/src/mqc_algebra2.F03 index a3ffd092..e40819bb 100644 --- a/src/mqc_algebra2.F03 +++ b/src/mqc_algebra2.F03 @@ -12,8 +12,8 @@ Module MQC_Algebra2 ! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. ** ! ** Hratchian ** ! ** ** -! ** Version 24.3.0 ** -! ** March 29, 2024 ** +! ** Version 24.3.1 ** +! ** March 30, 2024 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_binary.F03 b/src/mqc_binary.F03 index 3e7a29ed..831e4a0d 100644 --- a/src/mqc_binary.F03 +++ b/src/mqc_binary.F03 @@ -10,8 +10,8 @@ module MQC_Binary ! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. ** ! ** Hratchian ** ! ** ** -! ** Version 24.3.0 ** -! ** March 29, 2024 ** +! ** Version 24.3.1 ** +! ** March 30, 2024 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_datastructures.F03 b/src/mqc_datastructures.F03 index 6c4b0758..ea7c71c2 100644 --- a/src/mqc_datastructures.F03 +++ b/src/mqc_datastructures.F03 @@ -10,8 +10,8 @@ Module MQC_DataStructures ! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. ** ! ** Hratchian ** ! ** ** -! ** Version 24.3.0 ** -! ** March 29, 2024 ** +! ** Version 24.3.1 ** +! ** March 30, 2024 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_est.F03 b/src/mqc_est.F03 index f1dc9fe6..8ae94950 100644 --- a/src/mqc_est.F03 +++ b/src/mqc_est.F03 @@ -38,8 +38,8 @@ Module MQC_EST ! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. ** ! ** Hratchian ** ! ** ** -! ** Version 24.3.0 ** -! ** March 29, 2024 ** +! ** Version 24.3.1 ** +! ** March 30, 2024 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** @@ -210,7 +210,7 @@ Module MQC_EST End Type MQC_Determinant_String ! ! Parent Type -!> \brief Binary strings reresenting occupation number vectors +!> \brief Binary strings representing occupation number vectors Type MQC_Determinant Type(MQC_Determinant_String)::Strings Character(Len=64)::Order !lexical,ci @@ -11983,6 +11983,8 @@ subroutine TRCI_DETS_ARR(nBasisIn,nAlphaIn,nBetaIn,substitutions,alpha_arr_hole, type(mqc_vector),intent(inOut),optional::nums_alpha_hole_out,& nums_alpha_part_out,nums_beta_hole_out,nums_beta_part_out integer::i,alpha_elems,beta_elems,arrayind +! +! select type (nBasisIn) type is (integer) nBasis = nBasisIn @@ -12009,8 +12011,10 @@ subroutine TRCI_DETS_ARR(nBasisIn,nAlphaIn,nBetaIn,substitutions,alpha_arr_hole, class default call mqc_error('NBetaIn type is not integer or MQC scalar') end select +! subs = substitutions - call subs%sort() +!hph call subs%sort() + call MQC_Vector_Sort(subs) call nums_alpha_hole%init(size(subs),0) call nums_alpha_part%init(size(subs),0) if(nAlpha.ne.nBeta) then diff --git a/src/mqc_files.F03 b/src/mqc_files.F03 index 94fdb76a..6d6101d6 100644 --- a/src/mqc_files.F03 +++ b/src/mqc_files.F03 @@ -10,8 +10,8 @@ Module MQC_Files ! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. ** ! ** Hratchian ** ! ** ** -! ** Version 24.3.0 ** -! ** March 29, 2024 ** +! ** Version 24.3.1 ** +! ** March 30, 2024 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_gaussian.F03 b/src/mqc_gaussian.F03 index edd33c36..178a3b38 100644 --- a/src/mqc_gaussian.F03 +++ b/src/mqc_gaussian.F03 @@ -10,8 +10,8 @@ Module MQC_Gaussian ! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. ** ! ** Hratchian ** ! ** ** -! ** Version 24.3.0 ** -! ** March 29, 2024 ** +! ** Version 24.3.1 ** +! ** March 30, 2024 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_general.F03 b/src/mqc_general.F03 index 6368435f..aa046f80 100644 --- a/src/mqc_general.F03 +++ b/src/mqc_general.F03 @@ -10,8 +10,8 @@ Module MQC_General ! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. ** ! ** Hratchian ** ! ** ** -! ** Version 24.3.0 ** -! ** March 29, 2024 ** +! ** Version 24.3.1 ** +! ** March 30, 2024 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_general_lapack.F03 b/src/mqc_general_lapack.F03 index 1563e99e..59d73748 100644 --- a/src/mqc_general_lapack.F03 +++ b/src/mqc_general_lapack.F03 @@ -9,8 +9,8 @@ ! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. ** ! ** Hratchian ** ! ** ** -! ** Version 24.3.0 ** -! ** March 29, 2024 ** +! ** Version 24.3.1 ** +! ** March 30, 2024 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_interface.F03 b/src/mqc_interface.F03 index 27ff8f5a..aa7df3c3 100644 --- a/src/mqc_interface.F03 +++ b/src/mqc_interface.F03 @@ -9,8 +9,8 @@ ! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. ** ! ** Hratchian ** ! ** ** -! ** Version 24.3.0 ** -! ** March 29, 2024 ** +! ** Version 24.3.1 ** +! ** March 30, 2024 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_matwrapper.F03 b/src/mqc_matwrapper.F03 index f334407f..6ce47d57 100644 --- a/src/mqc_matwrapper.F03 +++ b/src/mqc_matwrapper.F03 @@ -11,8 +11,8 @@ Module MQC_MatWrapper ! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. ** ! ** Hratchian ** ! ** ** -! ** Version 24.3.0 ** -! ** March 29, 2024 ** +! ** Version 24.3.1 ** +! ** March 30, 2024 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_molecule.F03 b/src/mqc_molecule.F03 index 1266de6c..9ffb91bf 100644 --- a/src/mqc_molecule.F03 +++ b/src/mqc_molecule.F03 @@ -10,8 +10,8 @@ Module MQC_Molecule ! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. ** ! ** Hratchian ** ! ** ** -! ** Version 24.3.0 ** -! ** March 29, 2024 ** +! ** Version 24.3.1 ** +! ** March 30, 2024 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: **