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Merge pull request #73 from hphratchian/master
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Bug fix and version update.
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@hphratchian
hphratchian authored Mar 30, 2024
2 parents 09b57fe + 6d7a707 commit 449008b
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Showing 15 changed files with 37 additions and 40 deletions.
8 changes: 4 additions & 4 deletions README.md
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Expand Up @@ -13,10 +13,10 @@
** |__/ |__/\____ $$$\______/|__/ \_______/\_______|__/ \__/ **
** \__/ **
** **
** The Merced Quantum Chemistry Package **
** (MQCPack) **
** Version 22.06.1 **
** Released: June 14, 2022 **
** The Merced Quantum Chemistry Package **
** (MQCPack) **
** Version 24.3.0 **
** March 29, 2024 **
** **
** **
** Written By: **
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1 change: 0 additions & 1 deletion examples/hartreefock/hartreefock.F03
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Expand Up @@ -67,7 +67,6 @@ program hartreefock
call wavefunc%density_matrix%print(iOut,'Initial density matrix')
!
! determine orthogonalization matrix

call mqc_scf_transformation_matrix(wavefunc%overlap_matrix,Xmat,nBasUse)
call Xmat%print(iOut,'Orthogonalization matrix')
if(nBasUse.ne.nBasis) call mqc_error('Linear dependencies not 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 24.2.2 **
! ** Feburary 19, 2024 **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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6 changes: 2 additions & 4 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 24.2.2 **
! ** Feburary 19, 2024 **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down Expand Up @@ -12163,8 +12163,6 @@ subroutine mqc_vector_power(A,P)
!
! Do the work.
!
data_type = A%data_type

select type(P)
type is (integer)
scalar = P
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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 24.2.2 **
! ** Feburary 19, 2024 **
! ** Version 24.3.0 **
! ** March 29, 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 24.2.2 **
! ** Feburary 19, 2024 **
! ** Version 24.3.0 **
! ** March 29, 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 24.2.2 **
! ** Feburary 19, 2024 **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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12 changes: 6 additions & 6 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 24.2.2 **
! ** Feburary 19, 2024 **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down Expand Up @@ -11188,6 +11188,7 @@ subroutine mqc_scf_transformation_matrix(overlap,transform_matrix,nBasUse)
integer(kind=int64),optional,intent(out)::nBasUse
type(mqc_matrix)::transform_matrix_tmp,SVecs
type(mqc_vector)::SVals
type(mqc_scalar)::negHalf
integer(kind=int64)::i
real(kind=real64)::thresh=1.0d-4
!
Expand All @@ -11199,14 +11200,13 @@ subroutine mqc_scf_transformation_matrix(overlap,transform_matrix,nBasUse)
if(MQC_Scalar_Get_Intrinsic_Real(SVals%at(i)).gt.thresh) nBasUse = nBasUse+1
endDo
endIf
call SVals%power(-0.5)
!hph call mqc_error('Hrant - STOP')
!hph call SVals%diag(transform_matrix_tmp)
!hph call SVals%hphdiag(transform_matrix_tmp)
negHalf = -(float(1)/float(2))
call mqc_vector_power(SVals,negHalf)
call MQC_Matrix_DiagMatrix_Put_Vector(SVals,transform_matrix_tmp)
transform_matrix_tmp = matmul(SVecs,transform_matrix_tmp)
call mqc_integral_allocate(transform_matrix,'transformation matrix','space',transform_matrix_tmp)
!
return
end subroutine mqc_scf_transformation_matrix
!
!
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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 24.2.2 **
! ** Feburary 19, 2024 **
! ** Version 24.3.0 **
! ** March 29, 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 24.2.2 **
! ** Feburary 19, 2024 **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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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, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.2.2 **
! ** Feburary 19, 2024 **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
Expand Down Expand Up @@ -172,9 +172,9 @@ subroutine mqc_version(major,minor,revision,versionString)
character(len=*),OPTIONAL,intent(out)::versionString
!
if(PRESENT(major)) major = 24
if(PRESENT(minor)) minor = 2
if(PRESENT(revision)) revision = 2
if(PRESENT(versionString)) versionString = '24.2.2'
if(PRESENT(minor)) minor = 3
if(PRESENT(revision)) revision = 0
if(PRESENT(versionString)) versionString = '24.3.0'
!
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, Dave Mullaly, Xianghai Sheng, and Hrant P. **
! ** Hratchian **
! ** **
! ** Version 24.2.2 **
! ** Feburary 19, 2024 **
! ** Version 24.3.0 **
! ** March 29, 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 24.2.2 **
! ** Feburary 19, 2024 **
! ** Version 24.3.0 **
! ** March 29, 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 24.2.2 **
! ** Feburary 19, 2024 **
! ** Version 24.3.0 **
! ** March 29, 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 24.2.2 **
! ** Feburary 19, 2024 **
! ** Version 24.3.0 **
! ** March 29, 2024 **
! ** **
! ** **
! ** Modules beloning to MQCPack: **
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