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Merged
hphratchian merged 4 commits into from
Nov 9, 2025
Merged

Updates for Version 25.11.0 #115

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d210592
Added contraction of function for intrinsic real matrices.
hphratchian Nov 9, 2025
2efb89a
Updates to mqc_script.
hphratchian Nov 9, 2025
ab3a233
Added nuclear repulsion energy in getValReal for MQC_Gaussian.
hphratchian Nov 9, 2025
8905abb
Updated the version to 25.11.0.
hphratchian Nov 9, 2025
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2 changes: 1 addition & 1 deletion .other_libs/build_fcns/configure.ac_FormCHK
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@@ -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
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2 changes: 1 addition & 1 deletion .other_libs/build_fcns/configure.ac_MatrixFile
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@@ -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])
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2 changes: 1 addition & 1 deletion mqc_script
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Expand Up @@ -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
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8 changes: 7 additions & 1 deletion releaseNotes.txt
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Expand Up @@ -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.
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4 changes: 2 additions & 2 deletions src/mqc_FullWavefunction.F03
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Expand Up @@ -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: **
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4 changes: 2 additions & 2 deletions src/mqc_algebra.F03
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Expand Up @@ -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: **
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4 changes: 2 additions & 2 deletions src/mqc_algebra2.F03
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Expand Up @@ -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: **
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4 changes: 2 additions & 2 deletions src/mqc_binary.F03
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Expand Up @@ -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: **
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4 changes: 2 additions & 2 deletions src/mqc_datastructures.F03
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Expand Up @@ -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: **
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4 changes: 2 additions & 2 deletions src/mqc_est.F03
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Expand Up @@ -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: **
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4 changes: 2 additions & 2 deletions src/mqc_files.F03
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Expand Up @@ -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: **
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7 changes: 5 additions & 2 deletions src/mqc_gaussian.F03
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Expand Up @@ -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: **
Expand Down Expand Up @@ -5772,6 +5772,7 @@ Function MQC_Gaussian_Unformatted_Matrix_Get_Value_Real(fileinfo,label,fileName)
! energy
! scfenergy
! scfs2
! nuclearRepulsion
!
!
! H. P. Hratchian, 2023.
Expand Down Expand Up @@ -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 )
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45 changes: 40 additions & 5 deletions src/mqc_general.F03
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Expand Up @@ -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: **
Expand Down Expand Up @@ -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...
!
Expand Down Expand Up @@ -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 = 11
if(PRESENT(revision)) revision = 0
if(PRESENT(versionString)) versionString = '25.9.0'
if(PRESENT(versionString)) versionString = '25.11.0'
!
return
end subroutine mqc_version
Expand Down Expand Up @@ -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, &
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4 changes: 2 additions & 2 deletions src/mqc_general_lapack.F03
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Expand Up @@ -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: **
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4 changes: 2 additions & 2 deletions src/mqc_integrals.F03
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Expand Up @@ -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: **
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4 changes: 2 additions & 2 deletions src/mqc_interface.F03
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Expand Up @@ -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: **
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4 changes: 2 additions & 2 deletions src/mqc_matwrapper.F03
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Expand Up @@ -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: **
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4 changes: 2 additions & 2 deletions src/mqc_molecule.F03
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Expand Up @@ -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: **
Expand Down