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Updates to MQC_General and the version number to 25.7.2. #176

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Merged
hphratchian merged 4 commits into from
Jul 24, 2025
Merged

Updates to MQC_General and the version number to 25.7.2. #176

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20f6b82
Updated version number.
hphratchian Jul 24, 2025
525159e
Merge pull request #110 from hphratchian/master
hphratchian Jul 24, 2025
b6cc1a6
Updated the version number routine in MQC_General.
hphratchian Jul 24, 2025
2e1f23c
Merge pull request #111 from hphratchian/master
hphratchian Jul 24, 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], [25.7.1], [hhratchian@ucmerced.edu])
AC_INIT([MQC_Pack], [25.7.2], [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], [25.7.1], [hhratchian@ucmerced.edu])
AC_INIT([MQC_Pack], [25.7.2], [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 25.7.1 **
** July 6, 2025 **
** Version 25.7.2 **
** July 24, 2025 **
** **
** **
** Written By: **
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4 changes: 4 additions & 0 deletions releaseNotes.txt
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Expand Up @@ -8,6 +8,10 @@ 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 24, 2025
* MQCPack version set to 25.7.2.
* A couple of small updates to MQC_General.

July 6, 2025
* MQCPack version set to 25.7.1.
* Added cross product 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 25.7.1 **
! ** July 6, 2025 **
! ** Version 25.7.2 **
! ** July 24, 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 25.7.1 **
! ** July 6, 2025 **
! ** Version 25.7.2 **
! ** July 24, 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 25.7.1 **
! ** July 6, 2025 **
! ** Version 25.7.2 **
! ** July 24, 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 25.7.1 **
! ** July 6, 2025 **
! ** Version 25.7.2 **
! ** July 24, 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 25.7.1 **
! ** July 6, 2025 **
! ** Version 25.7.2 **
! ** July 24, 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 25.7.1 **
! ** July 6, 2025 **
! ** Version 25.7.2 **
! ** July 24, 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 25.7.1 **
! ** July 6, 2025 **
! ** Version 25.7.2 **
! ** July 24, 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 25.7.1 **
! ** July 6, 2025 **
! ** Version 25.7.2 **
! ** July 24, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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43 changes: 35 additions & 8 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 25.7.1 **
! ** July 6, 2025 **
! ** Version 25.7.2 **
! ** July 24, 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 = 1
if(PRESENT(versionString)) versionString = '25.7.1'
if(PRESENT(revision)) revision = 2
if(PRESENT(versionString)) versionString = '25.7.2'
!
return
end subroutine mqc_version
Expand Down Expand Up @@ -2800,8 +2800,6 @@ function mqc_doubleFactorial(iArg) result(iResult)
!
return
end function mqc_doubleFactorial


!
!PROCEDURE mqc_seq
subroutine mqc_seq(list,start,step)
Expand Down Expand Up @@ -2835,8 +2833,37 @@ subroutine mqc_seq(list,start,step)
!
return
end subroutine mqc_seq


!
!PROCEDURE mqc_sphericalPolar2xyz
subroutine mqc_sphericalPolar2xyz(r,theta,phi,x,y,z,inDegrees)
!
! This routine converts spherical polar coordinates (sent as r, theta, phi)
! to Cartesian coordiantes (returned in x, y, z). The logical argument
! inDegrees is sent as .TRUE. or .FALSE. if theta and phi are sent in
! degrees (TRUE) or radians (FALSE).
!
!
! H. P. Hratchian, 2025.
!
implicit none
real(kind=real64),intent(in)::r,theta,phi
real(kind=real64),intent(out)::x,y,z
logical,intent(in)::inDegrees
real(kind=real64)::deg2rad
!
if(inDegrees) then
deg2rad = pi/mqc_float(180)
x = r*cos(deg2rad*theta)*sin(deg2rad*phi)
y = r*sin(deg2rad*theta)*sin(deg2rad*phi)
z = r*cos(deg2rad*phi)
else
x = r*cos(theta)*sin(phi)
y = r*sin(theta)*sin(phi)
z = r*cos(phi)
endIf
!
return
end subroutine mqc_sphericalPolar2xyz
!
!
!----------------------------------------------------------------
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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 25.7.1 **
! ** July 6, 2025 **
! ** Version 25.7.2 **
! ** July 24, 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 25.7.1 **
! ** July 6, 2025 **
! ** Version 25.7.2 **
! ** July 24, 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 25.7.1 **
! ** July 6, 2025 **
! ** Version 25.7.2 **
! ** July 24, 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 25.7.1 **
! ** July 6, 2025 **
! ** Version 25.7.2 **
! ** July 24, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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6 changes: 3 additions & 3 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 25.7.1 **
! ** July 6, 2025 **
! ** Version 25.7.2 **
! ** July 24, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down Expand Up @@ -313,7 +313,7 @@ Subroutine MQC_Molecule_Data_Fill(MQC_Molecule_Data_Object, &
NAtoms = NAtoms_Sent
If(Present(NAtomsIn)) then
If(NAtomsIn.ne.NAtoms) &
Call MQC_Error_I('Error in MQC_Molecule_Data_Fill', 6, &
Call MQC_Error_I('Error in MQC_Molecule_DataFill', 24, &
'NAtomsIn', NAtomsIn, &
'NAtoms', NAtoms )
endIf
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