From 20f6b82dcdb5483bf285493fea5176fb297afccb Mon Sep 17 00:00:00 2001 From: "Hrant P. Hratchian" Date: Thu, 24 Jul 2025 14:55:13 -0700 Subject: [PATCH] Updated version number. --- .other_libs/build_fcns/configure.ac_FormCHK | 2 +- .../build_fcns/configure.ac_MatrixFile | 2 +- README.md | 4 +- releaseNotes.txt | 4 ++ src/mqc_FullWavefunction.F03 | 4 +- src/mqc_algebra.F03 | 4 +- src/mqc_algebra2.F03 | 4 +- src/mqc_binary.F03 | 4 +- src/mqc_datastructures.F03 | 4 +- src/mqc_est.F03 | 4 +- src/mqc_files.F03 | 4 +- src/mqc_gaussian.F03 | 4 +- src/mqc_general.F03 | 39 ++++++++++++++++--- src/mqc_general_lapack.F03 | 4 +- src/mqc_integrals.F03 | 4 +- src/mqc_interface.F03 | 4 +- src/mqc_matwrapper.F03 | 4 +- src/mqc_molecule.F03 | 6 +-- 18 files changed, 68 insertions(+), 37 deletions(-) diff --git a/.other_libs/build_fcns/configure.ac_FormCHK b/.other_libs/build_fcns/configure.ac_FormCHK index 6eb370ac..3732b541 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], [25.7.1], [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 diff --git a/.other_libs/build_fcns/configure.ac_MatrixFile b/.other_libs/build_fcns/configure.ac_MatrixFile index 01b1b8e1..10db9a83 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], [25.7.1], [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]) diff --git a/README.md b/README.md index 838f4fb5..4102b130 100644 --- a/README.md +++ b/README.md @@ -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: ** diff --git a/releaseNotes.txt b/releaseNotes.txt index a9cd7837..e75dc098 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 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. diff --git a/src/mqc_FullWavefunction.F03 b/src/mqc_FullWavefunction.F03 index f80d0ae0..3dc8e1c3 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 25.7.1 ** -! ** July 6, 2025 ** +! ** Version 25.7.2 ** +! ** July 24, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_algebra.F03 b/src/mqc_algebra.F03 index 97cd29e6..18350f40 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 25.7.1 ** -! ** July 6, 2025 ** +! ** Version 25.7.2 ** +! ** July 24, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_algebra2.F03 b/src/mqc_algebra2.F03 index cde4e534..3dfe49ae 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 25.7.1 ** -! ** July 6, 2025 ** +! ** Version 25.7.2 ** +! ** July 24, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_binary.F03 b/src/mqc_binary.F03 index 10decb41..d9a94c5f 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 25.7.1 ** -! ** July 6, 2025 ** +! ** Version 25.7.2 ** +! ** July 24, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_datastructures.F03 b/src/mqc_datastructures.F03 index 2ed079d2..4492c774 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 25.7.1 ** -! ** July 6, 2025 ** +! ** Version 25.7.2 ** +! ** July 24, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_est.F03 b/src/mqc_est.F03 index 514ebb3e..0c2439f7 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 25.7.1 ** -! ** July 6, 2025 ** +! ** Version 25.7.2 ** +! ** July 24, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_files.F03 b/src/mqc_files.F03 index 580cf41c..0ec8ed7e 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 25.7.1 ** -! ** July 6, 2025 ** +! ** Version 25.7.2 ** +! ** July 24, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_gaussian.F03 b/src/mqc_gaussian.F03 index 7319eba5..24f254d1 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 25.7.1 ** -! ** July 6, 2025 ** +! ** Version 25.7.2 ** +! ** July 24, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_general.F03 b/src/mqc_general.F03 index 5e0d6420..fa0e30dd 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 25.7.1 ** -! ** July 6, 2025 ** +! ** Version 25.7.2 ** +! ** July 24, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** @@ -2800,8 +2800,6 @@ function mqc_doubleFactorial(iArg) result(iResult) ! return end function mqc_doubleFactorial - - ! !PROCEDURE mqc_seq subroutine mqc_seq(list,start,step) @@ -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 ! ! !---------------------------------------------------------------- diff --git a/src/mqc_general_lapack.F03 b/src/mqc_general_lapack.F03 index c351506d..f0ca4d80 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 25.7.1 ** -! ** July 6, 2025 ** +! ** Version 25.7.2 ** +! ** July 24, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_integrals.F03 b/src/mqc_integrals.F03 index a6066d76..2930b22e 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 25.7.1 ** -! ** July 6, 2025 ** +! ** Version 25.7.2 ** +! ** July 24, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_interface.F03 b/src/mqc_interface.F03 index 7f125735..5bbc38e5 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 25.7.1 ** -! ** July 6, 2025 ** +! ** Version 25.7.2 ** +! ** July 24, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_matwrapper.F03 b/src/mqc_matwrapper.F03 index b2f9bdf4..302ff200 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 25.7.1 ** -! ** July 6, 2025 ** +! ** Version 25.7.2 ** +! ** July 24, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** diff --git a/src/mqc_molecule.F03 b/src/mqc_molecule.F03 index c572ad0c..7987c9d1 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 25.7.1 ** -! ** July 6, 2025 ** +! ** Version 25.7.2 ** +! ** July 24, 2025 ** ! ** ** ! ** ** ! ** Modules beloning to MQCPack: ** @@ -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