From d210592fc5d40bf0eedbe0a157f36b18cc2fdc39 Mon Sep 17 00:00:00 2001 From: "Hrant P. Hratchian" Date: Sat, 8 Nov 2025 16:57:35 -0800 Subject: [PATCH 1/4] Added contraction of function for intrinsic real matrices. --- src/mqc_general.F03 | 41 ++++++++++++++++++++++++++++++++++++++--- 1 file changed, 38 insertions(+), 3 deletions(-) diff --git a/src/mqc_general.F03 b/src/mqc_general.F03 index 3d08cd5a..cbf52201 100644 --- a/src/mqc_general.F03 +++ b/src/mqc_general.F03 @@ -152,6 +152,11 @@ Module MQC_General module procedure mqc_flattenR4Real end interface ! +! Interface intrinsic full contraction. + interface contraction + module procedure mqc_contraction_full_real + end interface +! ! ! Subroutines/Functions... ! @@ -179,9 +184,9 @@ subroutine mqc_version(major,minor,revision,versionString) character(len=*),OPTIONAL,intent(out)::versionString ! if(PRESENT(major)) major = 25 - if(PRESENT(minor)) minor = 9 + if(PRESENT(minor)) minor = 10 if(PRESENT(revision)) revision = 0 - if(PRESENT(versionString)) versionString = '25.9.0' + if(PRESENT(versionString)) versionString = '25.10.0' ! return end subroutine mqc_version @@ -1939,7 +1944,37 @@ Subroutine mqc_matrixTrimZero(matrixIn,matrixOut,small) ! return end Subroutine mqc_matrixTrimZero - +! +! +!PROCEDURE mqc_contraction_full_real + function mqc_contraction_full_real(a1,a2) result(a1a2) +! +! This function carries out full contraction of two matrices. +! +! +! H. P. Hratchian, 2025. +! +! +! Variable Declarations. + real(kind=real64),dimension(:,:),intent(in)::a1,a2 + real(kind=real64)::a1a2 + integer(kind=int64)::n,m +! +! Start by ensuring the two matrices are conformable. +! + n = SIZE(a1,1) + m = SIZE(a1,2) + if(n.ne.SIZE(a2,1)) call mqc_error( & + 'mqc_contraction_full_real: Matrices are not conformable!') + if(m.ne.SIZE(a2,2)) call mqc_error( & + 'mqc_contraction_full_real: Matrices are not conformable!') +! +! Carry out the contraction. +! + a1a2 = dot_product(RESHAPE(a1,[ n*m ]),RESHAPE(a2,[n*m])) +! + return + end function mqc_contraction_full_real ! !PROCEDURE mqc_packedSymmetricMatrix2FullMatrix_integer Subroutine mqc_packedSymmetricMatrix2FullMatrix_integer(matrixSymmetric, & From 2efb89a3cd55b615e8ba34c6856520c571983620 Mon Sep 17 00:00:00 2001 From: "Hrant P. Hratchian" Date: Sat, 8 Nov 2025 16:58:17 -0800 Subject: [PATCH 2/4] Updates to mqc_script. --- mqc_script | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/mqc_script b/mqc_script index be662ce5..3bc74db5 100755 --- a/mqc_script +++ b/mqc_script @@ -182,7 +182,7 @@ do fi MQC_L_INTEGER_Compiler_Flag="-i8" else - echo "Cannot use NVidia option. nvfortran/pgfortran not found in path" + echo "Cannot use NVidia option: nvfortran not found in path" fi fi elif [ "${MQC_Compiler}" = "I" ] || [ "${MQC_Compiler}" = "i" ]; then From ab3a233445b8cf3a6e0530f126e4957fa42de932 Mon Sep 17 00:00:00 2001 From: "Hrant P. Hratchian" Date: Sat, 8 Nov 2025 19:17:17 -0800 Subject: [PATCH 3/4] Added nuclear repulsion energy in getValReal for MQC_Gaussian. --- src/mqc_gaussian.F03 | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/mqc_gaussian.F03 b/src/mqc_gaussian.F03 index a403d77e..5c3c5eb6 100644 --- a/src/mqc_gaussian.F03 +++ b/src/mqc_gaussian.F03 @@ -5772,6 +5772,7 @@ Function MQC_Gaussian_Unformatted_Matrix_Get_Value_Real(fileinfo,label,fileName) ! energy ! scfenergy ! scfs2 +! nuclearRepulsion ! ! ! H. P. Hratchian, 2023. @@ -5841,6 +5842,8 @@ Function MQC_Gaussian_Unformatted_Matrix_Get_Value_Real(fileinfo,label,fileName) value_out = fileinfo%gaussianScalars(32) case('scfs2') value_out = fileinfo%gaussianScalars(44) + case('nuclearrepulsion') + value_out = fileinfo%gaussianScalars(41) case default call mqc_error_A('Failure finding requested real value in Gaussian matrix file', 6, & 'mylabel', mylabel ) From 8905abb0070693a72321b6453e7115ccc940a5af Mon Sep 17 00:00:00 2001 From: "Hrant P. Hratchian" Date: Sat, 8 Nov 2025 20:11:34 -0800 Subject: [PATCH 4/4] Updated the version to 25.11.0. --- .other_libs/build_fcns/configure.ac_FormCHK | 2 +- .other_libs/build_fcns/configure.ac_MatrixFile | 2 +- releaseNotes.txt | 8 +++++++- 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 | 8 ++++---- 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 ++-- 17 files changed, 39 insertions(+), 33 deletions(-) diff --git a/.other_libs/build_fcns/configure.ac_FormCHK b/.other_libs/build_fcns/configure.ac_FormCHK index bc31c484..5b9fc0e7 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], [25.9.0], [hhratchian@ucmerced.edu]) +AC_INIT([MQC_Pack], [25.11.0], [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 78313dae..734a8acb 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], [25.9.0], [hhratchian@ucmerced.edu]) +AC_INIT([MQC_Pack], [25.11.0], [hhratchian@ucmerced.edu]) AM_INIT_AUTOMAKE([foreign]) AC_CONFIG_SRCDIR([src/mqc_general.F03]) AC_LANG([Fortran]) diff --git a/releaseNotes.txt b/releaseNotes.txt index 70e713a6..678f6399 100644 --- a/releaseNotes.txt +++ b/releaseNotes.txt @@ -8,10 +8,16 @@ 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. +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. + be written in linear packed form to FAFs. August 16, 2025 * MQCPack version set to 25.8.0. diff --git a/src/mqc_FullWavefunction.F03 b/src/mqc_FullWavefunction.F03 index 4425e738..6aca1f1f 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 25.9.0 ** -! ** September 10, 2025 ** +! ** Version 25.11.0 ** +! ** November 8, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_algebra.F03 b/src/mqc_algebra.F03 index 21c476c9..1ba42e58 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 25.9.0 ** -! ** September 10, 2025 ** +! ** Version 25.11.0 ** +! ** November 8, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_algebra2.F03 b/src/mqc_algebra2.F03 index 05935e26..35f00a66 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 25.9.0 ** -! ** September 10, 2025 ** +! ** Version 25.11.0 ** +! ** November 8, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_binary.F03 b/src/mqc_binary.F03 index a35aad42..8e208e6e 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 25.9.0 ** -! ** September 10, 2025 ** +! ** Version 25.11.0 ** +! ** November 8, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_datastructures.F03 b/src/mqc_datastructures.F03 index 68aad32d..bb8c14e3 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 25.9.0 ** -! ** September 10, 2025 ** +! ** Version 25.11.0 ** +! ** November 8, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_est.F03 b/src/mqc_est.F03 index fc957c22..4547217e 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 25.9.0 ** -! ** September 10, 2025 ** +! ** Version 25.11.0 ** +! ** November 8, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_files.F03 b/src/mqc_files.F03 index 0a10fba0..78ace702 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 25.9.0 ** -! ** September 10, 2025 ** +! ** Version 25.11.0 ** +! ** November 8, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_gaussian.F03 b/src/mqc_gaussian.F03 index 5c3c5eb6..6824ec78 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 25.9.0 ** -! ** September 10, 2025 ** +! ** Version 25.11.0 ** +! ** November 8, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_general.F03 b/src/mqc_general.F03 index cbf52201..c1c949ad 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 25.9.0 ** -! ** September 10, 2025 ** +! ** Version 25.11.0 ** +! ** November 8, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** @@ -184,9 +184,9 @@ subroutine mqc_version(major,minor,revision,versionString) character(len=*),OPTIONAL,intent(out)::versionString ! if(PRESENT(major)) major = 25 - if(PRESENT(minor)) minor = 10 + if(PRESENT(minor)) minor = 11 if(PRESENT(revision)) revision = 0 - if(PRESENT(versionString)) versionString = '25.10.0' + if(PRESENT(versionString)) versionString = '25.11.0' ! return end subroutine mqc_version diff --git a/src/mqc_general_lapack.F03 b/src/mqc_general_lapack.F03 index 28364887..a3986db5 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 25.9.0 ** -! ** September 10, 2025 ** +! ** Version 25.11.0 ** +! ** November 8, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_integrals.F03 b/src/mqc_integrals.F03 index 6278cf35..ee26e35d 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 25.9.0 ** -! ** September 10, 2025 ** +! ** Version 25.11.0 ** +! ** November 8, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_interface.F03 b/src/mqc_interface.F03 index 2173f9f7..7301f3e3 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 25.9.0 ** -! ** September 10, 2025 ** +! ** Version 25.11.0 ** +! ** November 8, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_matwrapper.F03 b/src/mqc_matwrapper.F03 index 10e8249d..b7792498 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 25.9.0 ** -! ** September 10, 2025 ** +! ** Version 25.11.0 ** +! ** November 8, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_molecule.F03 b/src/mqc_molecule.F03 index 0e716151..3735b3a2 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 25.9.0 ** -! ** September 10, 2025 ** +! ** Version 25.11.0 ** +! ** November 8, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: **