From d91377bb04a599d775ca7cbffaf7a28d9650cef2 Mon Sep 17 00:00:00 2001 From: "Hrant P. Hratchian" Date: Wed, 18 Jun 2025 12:27:59 -0700 Subject: [PATCH] Removed an erroneous conversion constant in MQC_General and also increase the revision number. --- .other_libs/build_fcns/configure.ac_FormCHK | 2 +- .other_libs/build_fcns/configure.ac_MatrixFile | 2 +- README.md | 4 ++-- releaseNotes.txt | 4 ++++ src/mqc_FullWavefunction.F03 | 4 ++-- src/mqc_algebra.F03 | 4 ++-- src/mqc_algebra2.F03 | 4 ++-- src/mqc_binary.F03 | 4 ++-- src/mqc_datastructures.F03 | 4 ++-- src/mqc_est.F03 | 4 ++-- src/mqc_files.F03 | 4 ++-- src/mqc_gaussian.F03 | 4 ++-- src/mqc_general.F03 | 7 +++---- src/mqc_general_lapack.F03 | 4 ++-- src/mqc_integrals.F03 | 4 ++-- src/mqc_interface.F03 | 4 ++-- src/mqc_matwrapper.F03 | 4 ++-- src/mqc_molecule.F03 | 4 ++-- 18 files changed, 37 insertions(+), 34 deletions(-) diff --git a/.other_libs/build_fcns/configure.ac_FormCHK b/.other_libs/build_fcns/configure.ac_FormCHK index 4bff0252..d55a5ce4 100644 --- a/.other_libs/build_fcns/configure.ac_FormCHK +++ b/.other_libs/build_fcns/configure.ac_FormCHK @@ -1,4 +1,4 @@ -AC_INIT([MQC_Pack], [25.6.2], [hhratchian@ucmerced.edu]) +AC_INIT([MQC_Pack], [25.6.3], [hhratchian@ucmerced.edu]) AM_INIT_AUTOMAKE([foreign]) AC_CONFIG_SRCDIR([src/mqc_general.F03]) AC_PROG_CPP diff --git a/.other_libs/build_fcns/configure.ac_MatrixFile b/.other_libs/build_fcns/configure.ac_MatrixFile index ac183b8a..a61bad8c 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], [25.6.2], [hhratchian@ucmerced.edu]) +AC_INIT([MQC_Pack], [25.6.3], [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 fc1f97f8..a70c3715 100644 --- a/README.md +++ b/README.md @@ -16,8 +16,8 @@ ** ** ** The Merced Quantum Chemistry Package ** ** (MQCPack) ** - ** Version 25.6.2 ** - ** June 16,2025 ** + ** Version 25.6.3 ** + ** June 18,2025 ** ** ** ** ** ** Written By: ** diff --git a/releaseNotes.txt b/releaseNotes.txt index 0e043c19..b7126cdd 100644 --- a/releaseNotes.txt +++ b/releaseNotes.txt @@ -8,6 +8,10 @@ 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. +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. diff --git a/src/mqc_FullWavefunction.F03 b/src/mqc_FullWavefunction.F03 index c1895d0b..1476f702 100644 --- a/src/mqc_FullWavefunction.F03 +++ b/src/mqc_FullWavefunction.F03 @@ -11,8 +11,8 @@ module MQC_FullWavefunction ! ** Lee M. Thompson, Xianghai Sheng, Andrew D. Mahler, Dave ** ! ** Mullally, and Hrant P. Hratchian ** ! ** ** -! ** Version 25.6.2 ** -! ** June 16, 2025 ** +! ** Version 25.6.3 ** +! ** June 18, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_algebra.F03 b/src/mqc_algebra.F03 index 8c3121e8..a8d7d5db 100644 --- a/src/mqc_algebra.F03 +++ b/src/mqc_algebra.F03 @@ -43,8 +43,8 @@ Module MQC_Algebra ! ** Lee M. Thompson, Xianghai Sheng, Andrew D. Mahler, Dave ** ! ** Mullally, and Hrant P. Hratchian ** ! ** ** -! ** Version 25.6.2 ** -! ** June 16, 2025 ** +! ** Version 25.6.3 ** +! ** June 18, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_algebra2.F03 b/src/mqc_algebra2.F03 index 617b05dc..8d0acd9c 100644 --- a/src/mqc_algebra2.F03 +++ b/src/mqc_algebra2.F03 @@ -12,8 +12,8 @@ Module MQC_Algebra2 ! ** Lee M. Thompson, Xianghai Sheng, Andrew D. Mahler, Dave ** ! ** Mullally, and Hrant P. Hratchian ** ! ** ** -! ** Version 25.6.2 ** -! ** June 16, 2025 ** +! ** Version 25.6.3 ** +! ** June 18, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_binary.F03 b/src/mqc_binary.F03 index 9567e6e7..05c23f4d 100644 --- a/src/mqc_binary.F03 +++ b/src/mqc_binary.F03 @@ -10,8 +10,8 @@ module MQC_Binary ! ** Lee M. Thompson, Xianghai Sheng, Andrew D. Mahler, Dave ** ! ** Mullally, and Hrant P. Hratchian ** ! ** ** -! ** Version 25.6.2 ** -! ** June 16, 2025 ** +! ** Version 25.6.3 ** +! ** June 18, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_datastructures.F03 b/src/mqc_datastructures.F03 index e5812527..15dd4237 100644 --- a/src/mqc_datastructures.F03 +++ b/src/mqc_datastructures.F03 @@ -10,8 +10,8 @@ Module MQC_DataStructures ! ** Lee M. Thompson, Xianghai Sheng, Andrew D. Mahler, Dave ** ! ** Mullally, and Hrant P. Hratchian ** ! ** ** -! ** Version 25.6.2 ** -! ** June 16, 2025 ** +! ** Version 25.6.3 ** +! ** June 18, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_est.F03 b/src/mqc_est.F03 index 5b8c8c93..b072c478 100644 --- a/src/mqc_est.F03 +++ b/src/mqc_est.F03 @@ -38,8 +38,8 @@ Module MQC_EST ! ** Lee M. Thompson, Xianghai Sheng, Andrew D. Mahler, Dave ** ! ** Mullally, and Hrant P. Hratchian ** ! ** ** -! ** Version 25.6.2 ** -! ** June 16, 2025 ** +! ** Version 25.6.3 ** +! ** June 18, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_files.F03 b/src/mqc_files.F03 index f82a508d..cef4c00b 100644 --- a/src/mqc_files.F03 +++ b/src/mqc_files.F03 @@ -10,8 +10,8 @@ Module MQC_Files ! ** Lee M. Thompson, Xianghai Sheng, Andrew D. Mahler, Dave ** ! ** Mullally, and Hrant P. Hratchian ** ! ** ** -! ** Version 25.6.2 ** -! ** June 16, 2025 ** +! ** Version 25.6.3 ** +! ** June 18, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_gaussian.F03 b/src/mqc_gaussian.F03 index 02a18435..d6ad127a 100644 --- a/src/mqc_gaussian.F03 +++ b/src/mqc_gaussian.F03 @@ -10,8 +10,8 @@ Module MQC_Gaussian ! ** Lee M. Thompson, Xianghai Sheng, Andrew D. Mahler, Dave ** ! ** Mullally, and Hrant P. Hratchian ** ! ** ** -! ** Version 25.6.2 ** -! ** June 16, 2025 ** +! ** Version 25.6.3 ** +! ** June 18, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_general.F03 b/src/mqc_general.F03 index 0635d7ee..347845a2 100644 --- a/src/mqc_general.F03 +++ b/src/mqc_general.F03 @@ -10,8 +10,8 @@ Module MQC_General ! ** Lee M. Thompson, Xianghai Sheng, Andrew D. Mahler, Dave ** ! ** Mullally, and Hrant P. Hratchian ** ! ** ** -! ** Version 25.6.2 ** -! ** June 16, 2025 ** +! ** Version 25.6.3 ** +! ** June 18, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** @@ -54,13 +54,12 @@ Module MQC_General implicit none real(kind=real64),public,parameter::angPBohr=0.52917706d0 ! Angstom per Bohr real(kind=real64),public,parameter::kGPAMU=1.660538921d-27 ! Kilograms per atomic mass unit - real(kind=real64),public,parameter::planck=6.62606957d-34 ! Planck constant + real(kind=real64),public,parameter::planck=6.62606957d-34 ! Planck constant (J.s) real(kind=real64),public,parameter::avogadro=6.02214129d+23 ! Avogadro's number real(kind=real64),public,parameter::jPCal=4.184d00 ! Joules per calorie real(kind=real64),public,parameter::jPHartree=4.35974434d-18 ! Joules per Hartree real(kind=real64),public,parameter::evPHartree=27.211399d0 ! eV per Hartree real(kind=real64),public,parameter::cmM1PHartree=219474.63d0 ! cm^-1 per Hartree - real(kind=real64),public,parameter::nmPev=1239.831765d0 ! nm per eV real(kind=real64),public,parameter::sLight=2.99792458d10 ! Speed of light real(kind=real64),public,parameter::boltzman=1.3806488d-23 ! Boltzman Constant real(kind=real64),public,parameter::molVol=22.4139679d-3 ! Molar volume of ideal gass in m**3 at 273.15 K diff --git a/src/mqc_general_lapack.F03 b/src/mqc_general_lapack.F03 index 24c59256..3843b5fb 100644 --- a/src/mqc_general_lapack.F03 +++ b/src/mqc_general_lapack.F03 @@ -9,8 +9,8 @@ ! ** Lee M. Thompson, Xianghai Sheng, Andrew D. Mahler, Dave ** ! ** Mullally, and Hrant P. Hratchian ** ! ** ** -! ** Version 25.6.2 ** -! ** June 16, 2025 ** +! ** Version 25.6.3 ** +! ** June 18, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_integrals.F03 b/src/mqc_integrals.F03 index cbaa0928..ee9e3552 100644 --- a/src/mqc_integrals.F03 +++ b/src/mqc_integrals.F03 @@ -10,8 +10,8 @@ module MQC_Integrals ! ** Lee M. Thompson, Xianghai Sheng, Andrew D. Mahler, Dave ** ! ** Mullally, and Hrant P. Hratchian ** ! ** ** -! ** Version 25.6.2 ** -! ** June 16, 2025 ** +! ** Version 25.6.3 ** +! ** June 18, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_interface.F03 b/src/mqc_interface.F03 index c5e409ef..ba38add3 100644 --- a/src/mqc_interface.F03 +++ b/src/mqc_interface.F03 @@ -9,8 +9,8 @@ ! ** Lee M. Thompson, Xianghai Sheng, Andrew D. Mahler, Dave ** ! ** Mullally, and Hrant P. Hratchian ** ! ** ** -! ** Version 25.6.2 ** -! ** June 16, 2025 ** +! ** Version 25.6.3 ** +! ** June 18, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_matwrapper.F03 b/src/mqc_matwrapper.F03 index a581b5e4..01fe2bb5 100644 --- a/src/mqc_matwrapper.F03 +++ b/src/mqc_matwrapper.F03 @@ -11,8 +11,8 @@ Module MQC_MatWrapper ! ** Lee M. Thompson, Xianghai Sheng, Andrew D. Mahler, Dave ** ! ** Mullally, and Hrant P. Hratchian ** ! ** ** -! ** Version 25.6.2 ** -! ** June 16, 2025 ** +! ** Version 25.6.3 ** +! ** June 18, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_molecule.F03 b/src/mqc_molecule.F03 index 8aee00a4..b66d9f03 100644 --- a/src/mqc_molecule.F03 +++ b/src/mqc_molecule.F03 @@ -31,8 +31,8 @@ Module MQC_Molecule ! ** Lee M. Thompson, Xianghai Sheng, Andrew D. Mahler, Dave ** ! ** Mullally, and Hrant P. Hratchian ** ! ** ** -! ** Version 25.6.2 ** -! ** June 16, 2025 ** +! ** Version 25.6.3 ** +! ** June 18, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: **