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Updates from the Hratchian Group. MQCPack version 25.6.2. #171

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Merged
hphratchian merged 4 commits into from
Jun 17, 2025
Merged

Updates from the Hratchian Group. MQCPack version 25.6.2. #171

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d6a0d3e
Updated the local UC Merced flag in MQC_MatWrapper for the latest ver…
hphratchian Jun 3, 2025
8be8f0f
Updated the code to version 25.6.2. More updates in this revision to …
hphratchian Jun 16, 2025
4078a25
Updates to MQC_General to finalize the updates for revision 25.6.2.
hphratchian Jun 17, 2025
b05e08f
Merge pull request #105 from hphratchian/master
hphratchian Jun 17, 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], [25.6.0], [hhratchian@ucmerced.edu])
AC_INIT([MQC_Pack], [25.6.2], [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], [25.6.0], [hhratchian@ucmerced.edu])
AC_INIT([MQC_Pack], [25.6.2], [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 25.6.0 **
** June 2, 2025 **
** Version 25.6.2 **
** June 16,2025 **
** **
** **
** Written By: **
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6 changes: 6 additions & 0 deletions releaseNotes.txt
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Expand Up @@ -8,6 +8,12 @@ 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 16, 2025
* MQCPack version set to 25.6.2.
* Added a couple of debug flag fixes that were hardwired to TRUE.
* Added new routines for linear least squares fitting.
* Added additional functionality to MQC_Integrals.

June 2, 2025
* MQCPack version set to 25.6.0.
* Added a fix for the rpower function in MQC_Algebra2 that was causing some
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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 25.6.1 **
! ** June 2, 2025 **
! ** Version 25.6.2 **
! ** June 16, 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 25.6.1 **
! ** June 2, 2025 **
! ** Version 25.6.2 **
! ** June 16, 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 25.6.0 **
! ** June 2, 2025 **
! ** Version 25.6.2 **
! ** June 16, 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 25.6.1 **
! ** June 2, 2025 **
! ** Version 25.6.2 **
! ** June 16, 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 25.6.1 **
! ** June 2, 2025 **
! ** Version 25.6.2 **
! ** June 16, 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 25.6.1 **
! ** June 2, 2025 **
! ** Version 25.6.2 **
! ** June 16, 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 25.6.1 **
! ** June 2, 2025 **
! ** Version 25.6.2 **
! ** June 16, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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16 changes: 8 additions & 8 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 25.6.1 **
! ** June 2, 2025 **
! ** Version 25.6.2 **
! ** June 16, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down Expand Up @@ -919,7 +919,7 @@ subroutine MQC_Gaussian_Unformatted_Matrix_Write_Header(fileinfo, &
!
! Local temp variables.
character(len=256)::my_filename
logical::DEBUG=.true.,ok,openbool
logical::DEBUG=.false.,ok,openbool
!
!
! Format statements.
Expand Down Expand Up @@ -1076,11 +1076,11 @@ subroutine MQC_Gaussian_Unformatted_Matrix_Write_Header(fileinfo, &
fileinfo%CurrentlyOpen = .true.
fileinfo%header_written = .true.
!
if(DEBUG) write(IOut,1010) TRIM(fileinfo%LabFil), &
TRIM(fileinfo%GVers),TRIM(fileinfo%Title),fileinfo%natoms, &
fileinfo%NBasis,fileinfo%nbasisUse,fileinfo%ICharge, &
fileinfo%Multiplicity,fileinfo%nelectrons, &
IOpCl,fileinfo%ICGU
if(DEBUG.or.MQC_Gaussian_DEBUG) write(IOut,1010) &
TRIM(fileinfo%LabFil),TRIM(fileinfo%GVers), &
TRIM(fileinfo%Title),fileinfo%natoms,fileinfo%NBasis, &
fileinfo%nbasisUse,fileinfo%ICharge,fileinfo%Multiplicity, &
fileinfo%nelectrons,IOpCl,fileinfo%ICGU
!
return
end subroutine MQC_Gaussian_Unformatted_Matrix_Write_Header
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72 changes: 56 additions & 16 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 25.6.1 **
! ** June 2, 2025 **
! ** Version 25.6.2 **
! ** June 16, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down Expand Up @@ -181,8 +181,8 @@ subroutine mqc_version(major,minor,revision,versionString)
!
if(PRESENT(major)) major = 25
if(PRESENT(minor)) minor = 6
if(PRESENT(revision)) revision = 0
if(PRESENT(versionString)) versionString = '25.6.0'
if(PRESENT(revision)) revision = 2
if(PRESENT(versionString)) versionString = '25.6.2'
!
return
end subroutine mqc_version
Expand Down Expand Up @@ -1647,7 +1647,8 @@ end subroutine mqc_normalizeVector
Subroutine mqc_vectorTrimZero(vectorIn,vectorOut,small)
!
! This subroutine accepts a vector, <vectorIn>, and sets all entries that
! have absolute values below a threshold to float(0).
! have absolute values below a threshold to float(0). Arguments <vectorIn>
! and <vectorOut> CANNOT be the same.
!
! If the optional dummy argument <vectorOut> is sent, then <vectorIn> is
! left unchanged and the zero-d version of the vector is returned in
Expand Down Expand Up @@ -1762,7 +1763,7 @@ Subroutine mqc_vectorPhase(vector,largestPositive,trimZero)
return
end subroutine mqc_vectorPhase


!
!PROCEDURE mqc_outerProduct_real
Function mqc_outerProduct_real(vector1,vector2,scalar) result(matrixOut)
!
Expand Down Expand Up @@ -1805,7 +1806,7 @@ Function mqc_outerProduct_real(vector1,vector2,scalar) result(matrixOut)
return
end function mqc_outerProduct_real


!
!PROCEDURE mqc_packedSymmetricMatrix2FullMatrix_integer
Subroutine mqc_packedSymmetricMatrix2FullMatrix_integer(matrixSymmetric, &
matrixFull,upperLower)
Expand Down Expand Up @@ -1883,7 +1884,7 @@ Subroutine mqc_packedSymmetricMatrix2FullMatrix_integer(matrixSymmetric, &
return
end Subroutine mqc_packedSymmetricMatrix2FullMatrix_integer


!
!PROCEDURE mqc_packedSymmetricMatrix2FullMatrix_real
Subroutine mqc_packedSymmetricMatrix2FullMatrix_real(matrixSymmetric, &
matrixFull,upperLower)
Expand Down Expand Up @@ -1961,7 +1962,7 @@ Subroutine mqc_packedSymmetricMatrix2FullMatrix_real(matrixSymmetric, &
return
end Subroutine mqc_packedSymmetricMatrix2FullMatrix_real


!
!PROCEDURE mqc_matrixSymm2Full_integer
function mqc_matrixSymm2Full_integer(matrixSymmetric,upperLower) result(matrixFull)
!
Expand Down Expand Up @@ -2003,7 +2004,7 @@ function mqc_matrixSymm2Full_integer(matrixSymmetric,upperLower) result(matrixFu
return
end Function mqc_matrixSymm2Full_integer


!
!PROCEDURE mqc_matrixSymm2Full_real
function mqc_matrixSymm2Full_real(matrixSymmetric,upperLower) result(matrixFull)
!
Expand Down Expand Up @@ -2045,7 +2046,7 @@ function mqc_matrixSymm2Full_real(matrixSymmetric,upperLower) result(matrixFull)
return
end Function mqc_matrixSymm2Full_real


!
!PROCEDURE mqc_packedDiagonalMatrix2FullMatrix_integer
Subroutine mqc_packedDiagonalMatrix2FullMatrix_integer(matrixDiagonal, &
matrixFull)
Expand Down Expand Up @@ -2080,7 +2081,7 @@ Subroutine mqc_packedDiagonalMatrix2FullMatrix_integer(matrixDiagonal, &
return
end Subroutine mqc_packedDiagonalMatrix2FullMatrix_integer


!
!PROCEDURE mqc_packedDiagonalMatrix2FullMatrix_real
subroutine mqc_packedDiagonalMatrix2FullMatrix_real(matrixDiagonal, &
matrixFull)
Expand Down Expand Up @@ -2113,7 +2114,7 @@ subroutine mqc_packedDiagonalMatrix2FullMatrix_real(matrixDiagonal, &
!
return
end Subroutine mqc_packedDiagonalMatrix2FullMatrix_real
!

!
!PROCEDURE mqc_packedSymmetricSymmetricR4Tensor2Full_real
subroutine mqc_packedSymmetricSymmetricR4Tensor2Full_real(r4TensorSymSym, &
Expand Down Expand Up @@ -2180,7 +2181,7 @@ subroutine mqc_packedSymmetricSymmetricR4Tensor2Full_real(r4TensorSymSym, &
!
return
end subroutine mqc_packedSymmetricSymmetricR4Tensor2Full_real
!

!
!PROCEDURE mqc_matrixTrace
function mqc_matrixTrace(matrix) result(trace)
Expand All @@ -2207,7 +2208,7 @@ function mqc_matrixTrace(matrix) result(trace)
!
return
end function mqc_matrixTrace
!

!
!PROCEDURE mqc_diagMatrixTimesFullMatrix
subroutine mqc_diagMatrixTimesFullMatrix(diagMatrix,fullMatrix,outputMatrix)
Expand Down Expand Up @@ -2255,7 +2256,7 @@ subroutine mqc_diagMatrixTimesFullMatrix(diagMatrix,fullMatrix,outputMatrix)
!
return
end subroutine mqc_diagMatrixTimesFullMatrix
!

!
!PROCEDURE mqc_matrixInverse_symmFull
subroutine mqc_matrixInverse_symmFull(matrix,matrixInverse, &
Expand Down Expand Up @@ -2330,6 +2331,45 @@ subroutine mqc_matrixInverse_symmFull(matrix,matrixInverse, &
end subroutine mqc_matrixInverse_symmFull
!

!
!PROCEDURE MQC_leastSquaresFit
subroutine MQC_leastSquaresFit(x,y,slope,intercept,rSquared)
!
! This subroutine evaluates a 1D least squares fit for the data set x and
! y(x). The output of the routine is the slope, intercept, and R**2 value.
!
!
! H. P. Hratchian, 2025.
!
implicit none
real(kind=real64),dimension(:),intent(in)::x,y
real(kind=real64),intent(out)::slope,intercept,rSquared
integer(kind=int64)::n,i
real(kind=real64)::xMean,yMean
real(kind=real64)::SSxy,SSxx,SSyy,SSR
!
! Set n, the number of data points, and then do error trapping.
!
n = size(x)
if(n.ne.size(y)) &
call mqc_error('Error: x and y arrays must have the same size.')
if(n.lt.2) &
call mqc_error('Error: At least two points required for least-squares fitting.')
!
! Solve the linear least squares problem.
!
xMean = sum(x)/mqc_float(n)
yMean = sum(y)/mqc_float(n)
SSxy = sum((x-xMean)*(y-yMean))
SSxx = sum((x-xMean)**2)
SSyy = sum((y-yMean)**2)
slope = SSxy/SSxx
intercept = yMean-slope*xMean
SSR = SSxx*slope**2
rSquared = SSR/SSyy
!
return
end subroutine MQC_leastSquaresFit

!
!
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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 25.6.1 **
! ** June 2, 2025 **
! ** Version 25.6.2 **
! ** June 16, 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 25.6.1 **
! ** June 2, 2025 **
! ** Version 25.6.2 **
! ** June 16, 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 25.6.1 **
! ** June 2, 2025 **
! ** Version 25.6.2 **
! ** June 16, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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6 changes: 3 additions & 3 deletions src/mqc_matwrapper.F03
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@@ -1,4 +1,4 @@
!hph#define UCMGAUOPEN
!hph #define UCMGAUOPEN
Module MQC_MatWrapper
!
! ***********************************************************************
Expand All @@ -11,8 +11,8 @@ Module MQC_MatWrapper
! ** Lee M. Thompson, Xianghai Sheng, Andrew D. Mahler, Dave **
! ** Mullally, and Hrant P. Hratchian **
! ** **
! ** Version 25.6.1 **
! ** June 2, 2025 **
! ** Version 25.6.2 **
! ** June 16, 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 25.6.1 **
! ** June 2, 2025 **
! ** Version 25.6.2 **
! ** June 16, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down
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