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Updated mqc_gaussian and other files to support writing MQC variable … #114

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Merged
hphratchian merged 1 commit into from
Sep 10, 2025
Merged

Updated mqc_gaussian and other files to support writing MQC variable … #114

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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], [25.8.0], [hhratchian@ucmerced.edu])
AC_INIT([MQC_Pack], [25.9.0], [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], [25.8.0], [hhratchian@ucmerced.edu])
AC_INIT([MQC_Pack], [25.9.0], [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 25.8.0 **
** August 1, 2025 **
** Version 25.9.0 **
** September 10, 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.

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.

August 16, 2025
* MQCPack version set to 25.8.0.
* Minor updates for printing logical arrays made to MQC_General.
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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 25.8.0 **
! ** August 1, 2025 **
! ** Version 25.9.0 **
! ** September 10, 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 25.8.0 **
! ** August 1, 2025 **
! ** Version 25.9.0 **
! ** September 10, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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7 changes: 4 additions & 3 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 25.8.0 **
! ** August 1, 2025 **
! ** Version 25.9.0 **
! ** September 10, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down Expand Up @@ -68,7 +68,8 @@ Module MQC_Algebra2
! object as "INTEGER", "REAL", or "COMPLEX".
type MQC_Variable
integer(kind=int64),private::rank=-1
character(len=64),private::dataType,storageFormat
!hph character(len=64),private::dataType,storageFormat
character(len=64),public::dataType,storageFormat
integer(kind=int64),dimension(10),private::dimensions=0
real(kind=real64),dimension(:),allocatable::realArray
complex(kind=real64),dimension(:),allocatable::complexArray
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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 25.8.0 **
! ** August 1, 2025 **
! ** Version 25.9.0 **
! ** September 10, 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 25.8.0 **
! ** August 1, 2025 **
! ** Version 25.9.0 **
! ** September 10, 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 25.8.0 **
! ** August 1, 2025 **
! ** Version 25.9.0 **
! ** September 10, 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 25.8.0 **
! ** August 1, 2025 **
! ** Version 25.9.0 **
! ** September 10, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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31 changes: 21 additions & 10 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 25.8.0 **
! ** August 1, 2025 **
! ** Version 25.9.0 **
! ** September 10, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down Expand Up @@ -1718,6 +1718,7 @@ subroutine MQC_Gaussian_Unformatted_Matrix_Write_Array2(fileinfo, &
!
! matrix...
case(2)
if(my_storage.eq.'l') call mqc_error('Write_Array2: storage=l NYI.')
Allocate(intVectorTmp(SIZE(mqcVariable,1)*SIZE(mqcVariable,2)))
intMatrixTmp = mqcVariable
intVectorTmp = RESHAPE(intMatrixTmp,[SIZE(intMatrixTmp)])
Expand All @@ -1744,14 +1745,24 @@ subroutine MQC_Gaussian_Unformatted_Matrix_Write_Array2(fileinfo, &
!
! matrix...
case(2)
Allocate(realVectorTmp(SIZE(mqcVariable,1)*SIZE(mqcVariable,2)))
realMatrixTmp = mqcVariable
realVectorTmp = RESHAPE(realMatrixTmp,[SIZE(realMatrixTmp)])
call wr_LRBuf(fileinfo%UnitNumber,TRIM(tmpLabel),IOne,LenBuf, &
SIZE(mqcVariable,1),SIZE(mqcVariable,2),0,0,0,.False., &
realVectorTmp)
DeAllocate(realMatrixTmp)
DeAllocate(realVectorTmp)
if(my_storage.eq.'l') then
realMatrixTmp = mqcVariable
realVectorTmp = mqc_matrixFull2Symm_real(realMatrixTmp,'u')
call wr_LRBuf(fileinfo%UnitNumber,TRIM(tmpLabel),IOne,LenBuf, &
-SIZE(mqcVariable,1),SIZE(mqcVariable,2),0,0,0,.False., &
realVectorTmp)
DeAllocate(realMatrixTmp)
DeAllocate(realVectorTmp)
else
Allocate(realVectorTmp(SIZE(mqcVariable,1)*SIZE(mqcVariable,2)))
realMatrixTmp = mqcVariable
realVectorTmp = RESHAPE(realMatrixTmp,[SIZE(realMatrixTmp)])
call wr_LRBuf(fileinfo%UnitNumber,TRIM(tmpLabel),IOne,LenBuf, &
SIZE(mqcVariable,1),SIZE(mqcVariable,2),0,0,0,.False., &
realVectorTmp)
DeAllocate(realMatrixTmp)
DeAllocate(realVectorTmp)
endIf
case default
call mqc_error('Invalid mqcVariable rank sent to '// &
'MQC_Gaussian_Unformatted_Matrix_Write_Array2.')
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125 changes: 121 additions & 4 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 25.8.0 **
! ** August 1, 2025 **
! ** Version 25.9.0 **
! ** September 10, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down Expand Up @@ -179,9 +179,9 @@ subroutine mqc_version(major,minor,revision,versionString)
character(len=*),OPTIONAL,intent(out)::versionString
!
if(PRESENT(major)) major = 25
if(PRESENT(minor)) minor = 8
if(PRESENT(minor)) minor = 9
if(PRESENT(revision)) revision = 0
if(PRESENT(versionString)) versionString = '25.8.0'
if(PRESENT(versionString)) versionString = '25.9.0'
!
return
end subroutine mqc_version
Expand Down Expand Up @@ -2316,6 +2316,123 @@ subroutine mqc_packedSymmetricSymmetricR4Tensor2Full_real(r4TensorSymSym, &
return
end subroutine mqc_packedSymmetricSymmetricR4Tensor2Full_real

!
!PROCEDURE mqc_FullMatrix2packedSymmetricMatrix_real
subroutine mqc_FullMatrix2packedSymmetricMatrix_real(matrixFull, &
matrixSymmetric,upperLower)
!
! This subroutine accepts a full matrix that is assumed to be symmetric and
! returns and packed symmetric form. Note that <matrixSymmetric> is
! initialized in this routine. Furthermore, <matrixSymmetric> must be
! allocated prior to calling this routine.
!
! Optional input dummy argument <upperLower> is a character string with 'U'
! or 'L' to denote whether <matrixSymmetric> is sent in an upper- or
! lower-symmetric column-wise storage format. If not sent, the default value
! for <upperLower> is 'U'.
!
!
! H. P. Hratchian, 2025.
!
!
! Variable Declarations.
implicit none
real(kind=real64),dimension(:,:),intent(in)::matrixFull
real(kind=real64),dimension(:),intent(out)::matrixSymmetric
integer(kind=int64)::i,j,k,nDim,nSymm
character(len=*),intent(in),optional::upperLower
character(len=1)::myUpperLower
!
!
! Error traps...
!
if(SIZE(matrixFull,1).ne.SIZE(matrixFull,2)) &
call mqc_error_i('mqc_packedSymmetricMatrix2FullMatrix_real: matrixFull array is NOT square!', &
6,'nDim(1)',SIZE(matrixFull,1),'nDim(2)',SIZE(matrixFull,2))
nDim = SIZE(matrixFull,1)
nSymm = (nDim*(nDim+1))/2
if(nSymm.ne.SIZE(matrixSymmetric,1)) &
call mqc_error_i('mqc_packedSymmetricMatrix2FullMatrix_real: matrixSymmetric has wrong dimension!', &
6,'nSymm',nSymm,'SIZE(matrixSymmetric)',SIZE(matrixSymmetric,1))
!
! Set-up myUpperLower.
!
if(PRESENT(upperLower)) then
myUpperLower = TRIM(upperLower)
else
myUpperLower = 'U'
endIf
!
! Convert the full matrix into packed/linearized storage.
!
matrixSymmetric = mqc_float(0)
select case(myUpperLower)
case('u','U')
k = 0
do i = 1,nDim
do j = 1,i
k = k+1
matrixSymmetric(k) = (matrixFull(i,j)+matrixFull(j,i))/ &
mqc_float(2)
endDo
endDo
case('l','L')
k = 0
do i = 1,nDim
do j = i,nDim
k = k+1
matrixSymmetric(k) = (matrixFull(i,j)+matrixFull(j,i))/ &
mqc_float(2)
endDo
endDo
case default
call mqc_error('mqc_FullMatrix2packedSymmetricMatrix_real: Invalid upperLower.'// &
' upperLower='//TRIM(upperLower)//'.')
end select
!
return
end subroutine mqc_FullMatrix2packedSymmetricMatrix_real

!
!PROCEDURE mqc_matrixFull2Symm_real
function mqc_matrixFull2Symm_real(matrixFull,upperLower) result(matrixSymmetric)
!
! This function accepts a 2-dimensional input array of a symmetric matrix
! (input dummy argument <matrixFull>) and returns a linearized packed form.
!
! Optional input dummy argument <upperLower> is a character string with 'U'
! or 'L' to denote whether the linearized form should be written in an
! upper- or lower-symmetric column-wise storage format. If not sent, the
! default value for <upperLower> is 'U'.
!
!
! H. P. Hratchian, 2025.
!
!
! Variable Declarations.
implicit none
real(kind=real64),dimension(:,:),intent(in)::matrixFull
real(kind=real64),dimension(:),allocatable::matrixSymmetric
integer(kind=int64)::nDim,nSymm
character(len=*),intent(in),optional::upperLower
character(len=1)::myUpperLower
!
! Set-up myUpperLower and alloacte matrixSymmetric.
!
if(PRESENT(upperLower)) then
myUpperLower = TRIM(upperLower)
else
myUpperLower = 'U'
endIf
nDim = SIZE(matrixFull,1)
nSymm = (nDim*(nDim+1))/2
allocate(matrixSymmetric(nSymm))
call mqc_FullMatrix2packedSymmetricMatrix_real(matrixFull, &
matrixSymmetric,myUpperLower)
!
return
end Function mqc_matrixFull2Symm_real

!
!PROCEDURE mqc_matrixTrace
function mqc_matrixTrace(matrix) result(trace)
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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 25.8.0 **
! ** August 1, 2025 **
! ** Version 25.9.0 **
! ** September 10, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down
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 25.8.0 **
! ** August 1, 2025 **
! ** Version 25.9.0 **
! ** September 10, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down
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 25.8.0 **
! ** August 1, 2025 **
! ** Version 25.9.0 **
! ** September 10, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down
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 25.8.0 **
! ** August 1, 2025 **
! ** Version 25.9.0 **
! ** September 10, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down
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