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Updated MQC_Gaussian to read XC quadrature grid points and weights fr… #108

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

Updated MQC_Gaussian to read XC quadrature grid points and weights fr… #108

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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], [25.6.3], [hhratchian@ucmerced.edu])
AC_INIT([MQC_Pack], [25.7.0], [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], [25.6.3], [hhratchian@ucmerced.edu])
AC_INIT([MQC_Pack], [25.7.0], [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 25.6.3 **
** June 18,2025 **
** Version 25.7.0 **
** July 1, 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 1, 2025
* MQCPack version set to 25.7.0.
* Added functionality to MQC_Gaussian to load XC quadrature from FAFs.

June 18, 2025
* MQCPack version set to 25.6.3.
* Removed nmPeV in MQC_General. This is NOT a proper conversion factor.
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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 25.6.3 **
! ** June 18, 2025 **
! ** Version 25.7.0 **
! ** July 1, 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 25.6.3 **
! ** June 18, 2025 **
! ** Version 25.7.0 **
! ** July 1, 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 25.6.3 **
! ** June 18, 2025 **
! ** Version 25.7.0 **
! ** July 1, 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 25.6.3 **
! ** June 18, 2025 **
! ** Version 25.7.0 **
! ** July 1, 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 25.6.3 **
! ** June 18, 2025 **
! ** Version 25.7.0 **
! ** July 1, 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 25.6.3 **
! ** June 18, 2025 **
! ** Version 25.7.0 **
! ** July 1, 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 25.6.3 **
! ** June 18, 2025 **
! ** Version 25.7.0 **
! ** July 1, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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61 changes: 58 additions & 3 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 25.6.3 **
! ** June 18, 2025 **
! ** Version 25.7.0 **
! ** July 1, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down Expand Up @@ -3038,7 +3038,6 @@ subroutine mqc_gaussian_unformatted_matrix_write_EST_object(fileinfo,label, &
endIf
endIf
endIf

!
! Do the work...
!
Expand Down Expand Up @@ -5030,7 +5029,63 @@ subroutine mqc_gaussian_unformatted_matrix_get_EST_object(fileinfo,label, &

end subroutine MQC_Gaussian_Unformatted_Matrix_Get_EST_Object

!
!PROCEDURE MQC_Gaussian_FAF_Get_3DQuadratureGrid
subroutine MQC_Gaussian_FAF_Get_3DQuadratureGrid(fileinfo, &
weights,xyzGrid,found)
!
! This subroutine reads the 3D cartesian quadrature grid and weights stored
! for DFT calculations on a FAF. The array label is hardcoded as "3D
! Quadrature Grid". The weights and Cartesian grid points are returned here
! in intrinsic dummy arguments <weights> and <xyzGrid>. These two arrays are
! assumed to be allocatable and <xyzGrid> is returned 3xNGridPoints. Dummy
! argument <found> is an optional logical variable that is returned as TRUE
! is the grid is found on the FAF and FALSE if it is not found. If <found>
! isn't sent, then the routine calls MQC_Error is the quadrature grid isn't
! available on the FAF.
!
!
! - H. P. Hratchian, 2025.
!
implicit none
class(MQC_Gaussian_Unformatted_Matrix_File),intent(inout)::fileinfo
real(kind=real64),dimension(:),allocatable::weights
real(kind=real64),dimension(:,:),allocatable::xyzGrid
logical,optional::found
!
integer(kind=int64)::i
logical::myFound
type(MQC_Variable)::tmpVar
!
! Load the quadrature data from the FAF.
!
call fileinfo%getArray(label='3D Quadrature Grid', &
mqcVarOut=tmpVar,foundOut=myFound)
if(PRESENT(found)) then
found = myFound
elseIf(.not.myFound) then
call MQC_Error('3D Quadrature Grid NOT found on FAF.')
endIf
!
! Loop over the number of grid points and fill the output dummy arguments
! <weights> and <xyzGrid>.
!
Allocate(weights(SIZE(tmpVar,2)),xyzGrid(3,SIZE(tmpVar,2)))
! iWeight = 1
! iX = 2
! iY = 3
! yZ = 4
do i = 1,SIZE(tmpVar,2)
weights(i) = tmpVar%getVal([ 1,i ])
xyzGrid(1,i) = tmpVar%getVal([ 2,i ])
xyzGrid(2,i) = tmpVar%getVal([ 3,i ])
xyzGrid(3,i) = tmpVar%getVal([ 4,i ])
endDo

!
return
end subroutine MQC_Gaussian_FAF_Get_3DQuadratureGrid

!
!=====================================================================
!
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10 changes: 5 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 25.6.3 **
! ** June 18, 2025 **
! ** Version 25.7.0 **
! ** July 1, 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 = 6
if(PRESENT(revision)) revision = 3
if(PRESENT(versionString)) versionString = '25.6.3'
if(PRESENT(minor)) minor = 7
if(PRESENT(revision)) revision = 0
if(PRESENT(versionString)) versionString = '25.7.0'
!
return
end subroutine mqc_version
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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 25.6.3 **
! ** June 18, 2025 **
! ** Version 25.7.0 **
! ** July 1, 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 25.6.3 **
! ** June 18, 2025 **
! ** Version 25.7.0 **
! ** July 1, 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 25.6.3 **
! ** June 18, 2025 **
! ** Version 25.7.0 **
! ** July 1, 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 25.6.3 **
! ** June 18, 2025 **
! ** Version 25.7.0 **
! ** July 1, 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 25.6.3 **
! ** June 18, 2025 **
! ** Version 25.7.0 **
! ** July 1, 2025 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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