diff --git a/.other_libs/build_fcns/configure.ac_FormCHK b/.other_libs/build_fcns/configure.ac_FormCHK index d55a5ce4..dc4ab32b 100644 --- a/.other_libs/build_fcns/configure.ac_FormCHK +++ b/.other_libs/build_fcns/configure.ac_FormCHK @@ -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 diff --git a/.other_libs/build_fcns/configure.ac_MatrixFile b/.other_libs/build_fcns/configure.ac_MatrixFile index a61bad8c..ea0160f4 100644 --- a/.other_libs/build_fcns/configure.ac_MatrixFile +++ b/.other_libs/build_fcns/configure.ac_MatrixFile @@ -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]) diff --git a/README.md b/README.md index a70c3715..2248d661 100644 --- a/README.md +++ b/README.md @@ -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: ** diff --git a/releaseNotes.txt b/releaseNotes.txt index b7126cdd..7eaa24ef 100644 --- a/releaseNotes.txt +++ b/releaseNotes.txt @@ -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. diff --git a/src/mqc_FullWavefunction.F03 b/src/mqc_FullWavefunction.F03 index 1476f702..642a2857 100644 --- a/src/mqc_FullWavefunction.F03 +++ b/src/mqc_FullWavefunction.F03 @@ -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: ** diff --git a/src/mqc_algebra.F03 b/src/mqc_algebra.F03 index a8d7d5db..4b4530ac 100644 --- a/src/mqc_algebra.F03 +++ b/src/mqc_algebra.F03 @@ -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: ** diff --git a/src/mqc_algebra2.F03 b/src/mqc_algebra2.F03 index 8d0acd9c..99c799b7 100644 --- a/src/mqc_algebra2.F03 +++ b/src/mqc_algebra2.F03 @@ -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: ** diff --git a/src/mqc_binary.F03 b/src/mqc_binary.F03 index 05c23f4d..ddc80de6 100644 --- a/src/mqc_binary.F03 +++ b/src/mqc_binary.F03 @@ -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: ** diff --git a/src/mqc_datastructures.F03 b/src/mqc_datastructures.F03 index 15dd4237..02aeef0c 100644 --- a/src/mqc_datastructures.F03 +++ b/src/mqc_datastructures.F03 @@ -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: ** diff --git a/src/mqc_est.F03 b/src/mqc_est.F03 index b072c478..014801eb 100644 --- a/src/mqc_est.F03 +++ b/src/mqc_est.F03 @@ -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: ** diff --git a/src/mqc_files.F03 b/src/mqc_files.F03 index cef4c00b..e69df51d 100644 --- a/src/mqc_files.F03 +++ b/src/mqc_files.F03 @@ -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: ** diff --git a/src/mqc_gaussian.F03 b/src/mqc_gaussian.F03 index d6ad127a..311d8e04 100644 --- a/src/mqc_gaussian.F03 +++ b/src/mqc_gaussian.F03 @@ -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: ** @@ -3038,7 +3038,6 @@ subroutine mqc_gaussian_unformatted_matrix_write_EST_object(fileinfo,label, & endIf endIf endIf - ! ! Do the work... ! @@ -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 and . These two arrays are +! assumed to be allocatable and is returned 3xNGridPoints. Dummy +! argument 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 +! 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 +! and . +! + 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 + ! !===================================================================== ! diff --git a/src/mqc_general.F03 b/src/mqc_general.F03 index 0d49fa02..c536f9c5 100644 --- a/src/mqc_general.F03 +++ b/src/mqc_general.F03 @@ -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: ** @@ -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 diff --git a/src/mqc_general_lapack.F03 b/src/mqc_general_lapack.F03 index 3843b5fb..fc80be59 100644 --- a/src/mqc_general_lapack.F03 +++ b/src/mqc_general_lapack.F03 @@ -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: ** diff --git a/src/mqc_integrals.F03 b/src/mqc_integrals.F03 index ee9e3552..92ff1eaf 100644 --- a/src/mqc_integrals.F03 +++ b/src/mqc_integrals.F03 @@ -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: ** diff --git a/src/mqc_interface.F03 b/src/mqc_interface.F03 index ba38add3..2da889e9 100644 --- a/src/mqc_interface.F03 +++ b/src/mqc_interface.F03 @@ -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: ** diff --git a/src/mqc_matwrapper.F03 b/src/mqc_matwrapper.F03 index 01fe2bb5..4bd018f8 100644 --- a/src/mqc_matwrapper.F03 +++ b/src/mqc_matwrapper.F03 @@ -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: ** diff --git a/src/mqc_molecule.F03 b/src/mqc_molecule.F03 index b66d9f03..90f483b7 100644 --- a/src/mqc_molecule.F03 +++ b/src/mqc_molecule.F03 @@ -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: **