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Merge pull request #78 from hphratchian/master
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New version (24.9.1). Added MQC_Binary module to the build.
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@hphratchian
hphratchian authored Sep 9, 2024
2 parents e5212f5 + 88d827e commit 17f75ea
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Showing 15 changed files with 129 additions and 108 deletions.
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.

September 9, 2024
* MQCPack version set to 24.9.1
* Added MQC_Binary to the build list.

August 26, 2024
* MQCPack version set to 24.8.1
* Fixed an erroneous assumption in procedures mqc_dgeev_eigensystem_Full
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4 changes: 2 additions & 2 deletions src/Makefile.am
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Expand Up @@ -2,7 +2,7 @@ AM_FCFLAGS = $(MQC_SPECIFIC_FCFLAGS)
AM_CPPFLAGS = $(MQC_CPPFLAGS)
lib_LIBRARIES = libmqc.a
libmqc_a_LIBADD = GauOpen/qcmatrix_4.o GauOpen/qcmatrix_8.o GauOpen/qcmatrixio_4.o GauOpen/qcmatrixio_8.o
libmqc_a_SOURCES = mqc_general.F03 mqc_algebra2.F03 mqc_algebra.F03 mqc_datastructures.F03 mqc_files.F03 mqc_molecule.F03 mqc_est.F03 mqc_util.c mqc_matwrapper.F03 mqc_gaussian.F03 mqc_FullWavefunction.F03 mqc_interface.F03
build: mqc_general.$(OBJEXT) mqc_algebra2.$(OBJEXT) mqc_algebra.$(OBJEXT) mqc_datastructures.$(OBJEXT) mqc_files.$(OBJEXT) mqc_molecule.$(OBJEXT) mqc_est.$(OBJEXT) mqc_util.$(OBJEXT) mqc_matwrapper.$(OBJEXT) mqc_gaussian.$(OBJEXT) mqc_FullWavefunction.$(OBJEXT) mqc_interface.$(OBJEXT)
libmqc_a_SOURCES = mqc_general.F03 mqc_binary.F03 mqc_algebra2.F03 mqc_algebra.F03 mqc_datastructures.F03 mqc_files.F03 mqc_molecule.F03 mqc_est.F03 mqc_util.c mqc_matwrapper.F03 mqc_gaussian.F03 mqc_FullWavefunction.F03 mqc_interface.F03
build: mqc_general.$(OBJEXT) mqc_binary.$(OBJEXT) mqc_algebra2.$(OBJEXT) mqc_algebra.$(OBJEXT) mqc_datastructures.$(OBJEXT) mqc_files.$(OBJEXT) mqc_molecule.$(OBJEXT) mqc_est.$(OBJEXT) mqc_util.$(OBJEXT) mqc_matwrapper.$(OBJEXT) mqc_gaussian.$(OBJEXT) mqc_FullWavefunction.$(OBJEXT) mqc_interface.$(OBJEXT)


17 changes: 9 additions & 8 deletions src/mqc_FullWavefunction.F03
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Expand Up @@ -11,18 +11,19 @@ module MQC_FullWavefunction
! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.8.1 **
! ** August 26, 2024 **
! ** Version 24.9.1 **
! ** September 9, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
! ** 1. MQC_General **
! ** 2. MQC_DataStructures **
! ** 3. MQC_Algebra **
! ** 4. MQC_Files **
! ** 5. MQC_Molecule **
! ** 6. MQC_EST **
! ** 7. MQC_Gaussian **
! ** 2. MQC_Binary **
! ** 3. MQC_DataStructures **
! ** 4. MQC_Algebra **
! ** 5. MQC_Files **
! ** 6. MQC_Molecule **
! ** 7. MQC_EST **
! ** 8. MQC_Gaussian **
! ** **
! **********************************************************************
! **********************************************************************
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17 changes: 9 additions & 8 deletions src/mqc_algebra.F03
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Expand Up @@ -43,18 +43,19 @@ Module MQC_Algebra
! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.8.1 **
! ** August 26, 2024 **
! ** Version 24.9.1 **
! ** September 9, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
! ** 1. MQC_General **
! ** 2. MQC_DataStructures **
! ** 3. MQC_Algebra **
! ** 4. MQC_Files **
! ** 5. MQC_Molecule **
! ** 6. MQC_EST **
! ** 7. MQC_Gaussian **
! ** 2. MQC_Binary **
! ** 3. MQC_DataStructures **
! ** 4. MQC_Algebra **
! ** 5. MQC_Files **
! ** 6. MQC_Molecule **
! ** 7. MQC_EST **
! ** 8. MQC_Gaussian **
! ** **
! **********************************************************************
! **********************************************************************
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17 changes: 9 additions & 8 deletions src/mqc_algebra2.F03
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Expand Up @@ -12,18 +12,19 @@ Module MQC_Algebra2
! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.8.1 **
! ** August 26, 2024 **
! ** Version 24.9.1 **
! ** September 9, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
! ** 1. MQC_General **
! ** 2. MQC_DataStructures **
! ** 3. MQC_Algebra **
! ** 4. MQC_Files **
! ** 5. MQC_Molecule **
! ** 6. MQC_EST **
! ** 7. MQC_Gaussian **
! ** 2. MQC_Binary **
! ** 3. MQC_DataStructures **
! ** 4. MQC_Algebra **
! ** 5. MQC_Files **
! ** 6. MQC_Molecule **
! ** 7. MQC_EST **
! ** 8. MQC_Gaussian **
! ** **
! **********************************************************************
! **********************************************************************
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17 changes: 9 additions & 8 deletions src/mqc_binary.F03
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Expand Up @@ -10,18 +10,19 @@ module MQC_Binary
! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.8.1 **
! ** August 26, 2024 **
! ** Version 24.9.1 **
! ** September 9, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
! ** 1. MQC_General **
! ** 2. MQC_DataStructures **
! ** 3. MQC_Algebra **
! ** 4. MQC_Files **
! ** 5. MQC_Molecule **
! ** 6. MQC_EST **
! ** 7. MQC_Gaussian **
! ** 2. MQC_Binary **
! ** 3. MQC_DataStructures **
! ** 4. MQC_Algebra **
! ** 5. MQC_Files **
! ** 6. MQC_Molecule **
! ** 7. MQC_EST **
! ** 8. MQC_Gaussian **
! ** **
! **********************************************************************
! **********************************************************************
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17 changes: 9 additions & 8 deletions src/mqc_datastructures.F03
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Expand Up @@ -10,18 +10,19 @@ Module MQC_DataStructures
! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.8.1 **
! ** August 26, 2024 **
! ** Version 24.9.1 **
! ** September 9, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
! ** 1. MQC_General **
! ** 2. MQC_DataStructures **
! ** 3. MQC_Algebra **
! ** 4. MQC_Files **
! ** 5. MQC_Molecule **
! ** 6. MQC_EST **
! ** 7. MQC_Gaussian **
! ** 2. MQC_Binary **
! ** 3. MQC_DataStructures **
! ** 4. MQC_Algebra **
! ** 5. MQC_Files **
! ** 6. MQC_Molecule **
! ** 7. MQC_EST **
! ** 8. MQC_Gaussian **
! ** **
! **********************************************************************
! **********************************************************************
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17 changes: 9 additions & 8 deletions src/mqc_est.F03
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Expand Up @@ -38,18 +38,19 @@ Module MQC_EST
! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.8.1 **
! ** August 26, 2024 **
! ** Version 24.9.1 **
! ** September 9, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
! ** 1. MQC_General **
! ** 2. MQC_DataStructures **
! ** 3. MQC_Algebra **
! ** 4. MQC_Files **
! ** 5. MQC_Molecule **
! ** 6. MQC_EST **
! ** 7. MQC_Gaussian **
! ** 2. MQC_Binary **
! ** 3. MQC_DataStructures **
! ** 4. MQC_Algebra **
! ** 5. MQC_Files **
! ** 6. MQC_Molecule **
! ** 7. MQC_EST **
! ** 8. MQC_Gaussian **
! ** **
! **********************************************************************
! **********************************************************************
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17 changes: 9 additions & 8 deletions src/mqc_files.F03
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Expand Up @@ -10,18 +10,19 @@ Module MQC_Files
! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.8.1 **
! ** August 26, 2024 **
! ** Version 24.9.1 **
! ** September 9, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
! ** 1. MQC_General **
! ** 2. MQC_DataStructures **
! ** 3. MQC_Algebra **
! ** 4. MQC_Files **
! ** 5. MQC_Molecule **
! ** 6. MQC_EST **
! ** 7. MQC_Gaussian **
! ** 2. MQC_Binary **
! ** 3. MQC_DataStructures **
! ** 4. MQC_Algebra **
! ** 5. MQC_Files **
! ** 6. MQC_Molecule **
! ** 7. MQC_EST **
! ** 8. MQC_Gaussian **
! ** **
! **********************************************************************
! **********************************************************************
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17 changes: 9 additions & 8 deletions src/mqc_gaussian.F03
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Expand Up @@ -10,18 +10,19 @@ Module MQC_Gaussian
! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.8.1 **
! ** August 26, 2024 **
! ** Version 24.9.1 **
! ** September 9, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
! ** 1. MQC_General **
! ** 2. MQC_DataStructures **
! ** 3. MQC_Algebra **
! ** 4. MQC_Files **
! ** 5. MQC_Molecule **
! ** 6. MQC_EST **
! ** 7. MQC_Gaussian **
! ** 2. MQC_Binary **
! ** 3. MQC_DataStructures **
! ** 4. MQC_Algebra **
! ** 5. MQC_Files **
! ** 6. MQC_Molecule **
! ** 7. MQC_EST **
! ** 8. MQC_Gaussian **
! ** **
! **********************************************************************
! **********************************************************************
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