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Merged
hphratchian merged 1 commit into from
Jul 7, 2025
Merged

Updated the version to 25.7.1. A few new functions and routines have … #109

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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], [25.7.0], [hhratchian@ucmerced.edu])
AC_INIT([MQC_Pack], [25.7.1], [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], [25.7.0], [hhratchian@ucmerced.edu])
AC_INIT([MQC_Pack], [25.7.1], [hhratchian@ucmerced.edu])
AM_INIT_AUTOMAKE([foreign])
AC_CONFIG_SRCDIR([src/mqc_general.F03])
AC_LANG([Fortran])
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4 changes: 2 additions & 2 deletions README.md
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Expand Up @@ -16,8 +16,8 @@
** **
** The Merced Quantum Chemistry Package **
** (MQCPack) **
** Version 25.7.0 **
** July 1, 2025 **
** Version 25.7.1 **
** July 6, 2025 **
** **
** **
** Written By: **
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5 changes: 5 additions & 0 deletions releaseNotes.txt
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Expand Up @@ -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.

July 6, 2025
* MQCPack version set to 25.7.1.
* Added cross product to MQC_General.
* Added matrix trim procedure to MQC_General.

July 1, 2025
* MQCPack version set to 25.7.0.
* Added functionality to MQC_Gaussian to load XC quadrature from FAFs.
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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 25.7.0 **
! ** July 1, 2025 **
! ** Version 25.7.1 **
! ** July 6, 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 25.7.0 **
! ** July 1, 2025 **
! ** Version 25.7.1 **
! ** July 6, 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 25.7.0 **
! ** July 1, 2025 **
! ** Version 25.7.1 **
! ** July 6, 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 25.7.0 **
! ** July 1, 2025 **
! ** Version 25.7.1 **
! ** July 6, 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 25.7.0 **
! ** July 1, 2025 **
! ** Version 25.7.1 **
! ** July 6, 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 25.7.0 **
! ** July 1, 2025 **
! ** Version 25.7.1 **
! ** July 6, 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 25.7.0 **
! ** July 1, 2025 **
! ** Version 25.7.1 **
! ** July 6, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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4 changes: 2 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 25.7.0 **
! ** July 1, 2025 **
! ** Version 25.7.1 **
! ** July 6, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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105 changes: 100 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 25.7.0 **
! ** July 1, 2025 **
! ** Version 25.7.1 **
! ** July 6, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down Expand Up @@ -180,8 +180,8 @@ subroutine mqc_version(major,minor,revision,versionString)
!
if(PRESENT(major)) major = 25
if(PRESENT(minor)) minor = 7
if(PRESENT(revision)) revision = 0
if(PRESENT(versionString)) versionString = '25.7.0'
if(PRESENT(revision)) revision = 1
if(PRESENT(versionString)) versionString = '25.7.1'
!
return
end subroutine mqc_version
Expand Down Expand Up @@ -1761,7 +1761,37 @@ Subroutine mqc_vectorPhase(vector,largestPositive,trimZero)
!
return
end subroutine mqc_vectorPhase

!
!PROCEDURE mqc_crossProduct3D_real
function mqc_crossProduct3D_real(vector1,vector2) result(vectorOut)
!
! This function forms the 3D vector cross product between two vectors --
! vector1 and vector2. The result is vector vectorOut.
!
!
! H. P. Hratchian, 2025.
!
!
! Variable Declarations.
implicit none
real(kind=real64),dimension(:),intent(in)::vector1,vector2
real(kind=real64),allocatable,dimension(:)::vectorOut
!
integer(kind=int64)::n1,n2,i,j
!
! Do the work...
!
n1 = SIZE(vector1)
n2 = SIZE(vector2)
if((n1.ne.3).or.(n2.ne.3)) &
call mqc_error('MQC_CrossProduct3D: Vectors are not length 3.')
Allocate(vectorOut(n1))
vectorOut(1) = vector1(2)*vector2(3)-vector1(3)*vector2(2)
vectorOut(2) = vector1(3)*vector2(1)-vector1(1)*vector2(3)
vectorOut(3) = vector1(1)*vector2(2)-vector1(2)*vector2(1)
!
return
end function mqc_crossProduct3D_real
!
!PROCEDURE mqc_outerProduct_real
Function mqc_outerProduct_real(vector1,vector2,scalar) result(matrixOut)
Expand Down Expand Up @@ -1804,6 +1834,71 @@ Function mqc_outerProduct_real(vector1,vector2,scalar) result(matrixOut)
!
return
end function mqc_outerProduct_real
!
!
!PROCEDURE mqc_matrixTrimZero
Subroutine mqc_matrixTrimZero(matrixIn,matrixOut,small)
!
! This subroutine accepts a vector, <matrixIn>, and sets all entries that
! have absolute values below a threshold to float(0). Arguments <matrixIn>
! and <matrixOut> CANNOT be the same.
!
! If the optional dummy argument <matrixOut> is sent, then <matrixIn> is
! left unchanged and the zero-d version of the vector is returned in
! <matrixOut>. Otherwise, the zero-ing is done in place in <matrixIn>.
!
! The optional dummy argument <small> may be sent with a user specified
! threshold. Otherwise, the threshold is set to the MQC system value of
! <MQC_small>.
!
!
! H. P. Hratchian, 2025.
!
!
! Variable Declarations.
implicit none
real(kind=real64),dimension(:,:),intent(inOut)::matrixIn
real(kind=real64),dimension(:,:),allocatable,optional,intent(Out)::matrixOut
real(kind=real64),optional,intent(in)::small
integer(kind=int64)::i,j
real(kind=real64)::mySmall,zero=0.0
!
!
! Initial set-up code...
!
mySmall = MQC_small
if(PRESENT(small)) mySmall = small
if(PRESENT(matrixOut)) then
if(Allocated(matrixOut)) then
if((SIZE(matrixOut,1).ne.SIZE(matrixIn,1)).or. &
(SIZE(matrixOut,2).ne.SIZE(matrixIn,2))) then
DeAllocate(matrixOut)
Allocate(matrixOut(size(matrixIn,1),size(matrixIn,2)))
endIf
else
Allocate(matrixOut(size(matrixIn,1),size(matrixIn,2)))
endIf
endIf
!
! Do trim work.
!
if(PRESENT(matrixOut)) then
matrixOut = matrixIn
do j = 1,SIZE(matrixIn,2)
do i = 1,SIZE(matrixIn,1)
if(abs(matrixOut(i,j)).lt.mySmall) matrixOut(i,j) = zero
endDo
endDo
else
do j = 1,SIZE(matrixIn,2)
do i = 1,SIZE(matrixIn,1)
if(abs(matrixIn(i,j)).lt.mySmall) matrixIn(i,j) = zero
endDo
endDo
endIf
!
return
end Subroutine mqc_matrixTrimZero

!
!PROCEDURE mqc_packedSymmetricMatrix2FullMatrix_integer
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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 25.7.0 **
! ** July 1, 2025 **
! ** Version 25.7.1 **
! ** July 6, 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 25.7.0 **
! ** July 1, 2025 **
! ** Version 25.7.1 **
! ** July 6, 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 25.7.0 **
! ** July 1, 2025 **
! ** Version 25.7.1 **
! ** July 6, 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 25.7.0 **
! ** July 1, 2025 **
! ** Version 25.7.1 **
! ** July 6, 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 25.7.0 **
! ** July 1, 2025 **
! ** Version 25.7.1 **
! ** July 6, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down
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