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Merge pull request #132 from HratchianGroup/master
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New revision. Added notes to releaseNotes.txt.
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@hphratchian
hphratchian authored Mar 30, 2024
2 parents 72cfb0d + 20a9d7a commit 5bba7b2
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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], [0.1.1], [hhratchian@ucmerced.edu])
AC_INIT([MQC_Pack], [24.3.1], [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 @@ -15,8 +15,8 @@
** **
** The Merced Quantum Chemistry Package **
** (MQCPack) **
** Version 24.3.0 **
** March 29, 2024 **
** Version 24.3.1 **
** March 30, 2024 **
** **
** **
** Written By: **
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5 changes: 5 additions & 0 deletions releaseNotes.txt
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Expand Up @@ -8,6 +8,11 @@ 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.

March 30, 2024
* MQCPack version set to 24.3.1.
* Multiple bug fixes between prior version and this one.
* Additional functionality added to CI Hamiltonian building procedures.

February 26, 2024
* MQCPack version set to 24.2.2.
* CI basis index to string subroutine implemented.
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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, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** Version 24.3.1 **
! ** March 30, 2024 **
! ** **
! ** **
! ** 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, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** Version 24.3.1 **
! ** March 30, 2024 **
! ** **
! ** **
! ** 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, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** Version 24.3.1 **
! ** March 30, 2024 **
! ** **
! ** **
! ** 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, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** Version 24.3.1 **
! ** March 30, 2024 **
! ** **
! ** **
! ** 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, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** Version 24.3.1 **
! ** March 30, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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12 changes: 8 additions & 4 deletions src/mqc_est.F03
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Expand Up @@ -38,8 +38,8 @@ Module MQC_EST
! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** Version 24.3.1 **
! ** March 30, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down Expand Up @@ -210,7 +210,7 @@ Module MQC_EST
End Type MQC_Determinant_String
!
! Parent Type
!> \brief <b> Binary strings reresenting occupation number vectors</b>
!> \brief <b> Binary strings representing occupation number vectors</b>
Type MQC_Determinant
Type(MQC_Determinant_String)::Strings
Character(Len=64)::Order !lexical,ci
Expand Down Expand Up @@ -11983,6 +11983,8 @@ subroutine TRCI_DETS_ARR(nBasisIn,nAlphaIn,nBetaIn,substitutions,alpha_arr_hole,
type(mqc_vector),intent(inOut),optional::nums_alpha_hole_out,&
nums_alpha_part_out,nums_beta_hole_out,nums_beta_part_out
integer::i,alpha_elems,beta_elems,arrayind
!
!
select type (nBasisIn)
type is (integer)
nBasis = nBasisIn
Expand All @@ -12009,8 +12011,10 @@ subroutine TRCI_DETS_ARR(nBasisIn,nAlphaIn,nBetaIn,substitutions,alpha_arr_hole,
class default
call mqc_error('NBetaIn type is not integer or MQC scalar')
end select
!
subs = substitutions
call subs%sort()
!hph call subs%sort()
call MQC_Vector_Sort(subs)
call nums_alpha_hole%init(size(subs),0)
call nums_alpha_part%init(size(subs),0)
if(nAlpha.ne.nBeta) then
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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, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** Version 24.3.1 **
! ** March 30, 2024 **
! ** **
! ** **
! ** 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, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** Version 24.3.1 **
! ** March 30, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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4 changes: 2 additions & 2 deletions src/mqc_general.F03
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Expand Up @@ -10,8 +10,8 @@ Module MQC_General
! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** Version 24.3.1 **
! ** March 30, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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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, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** Version 24.3.1 **
! ** March 30, 2024 **
! ** **
! ** **
! ** 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, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** Version 24.3.1 **
! ** March 30, 2024 **
! ** **
! ** **
! ** 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, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** Version 24.3.1 **
! ** March 30, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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4 changes: 2 additions & 2 deletions src/mqc_molecule.F03
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Expand Up @@ -10,8 +10,8 @@ Module MQC_Molecule
! ** Lee M. Thompson, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** Version 24.3.1 **
! ** March 30, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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