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scaling down the eigenvalues in stability analysis

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This commit is contained in:
Pierre-Francois Loos 2023-11-03 14:17:30 +01:00
parent 450730a5af
commit 1c41994006
3 changed files with 8 additions and 0 deletions
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2
src/HF/GHF_stability.f90
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@ -44,6 +44,7 @@ subroutine GHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI)
AB(:,:) = A(:,:) + B(:,:) AB(:,:) = A(:,:) + B(:,:)
call diagonalize_matrix(nS,AB,Om) call diagonalize_matrix(nS,AB,Om)
Om(:) = 0.5d0*Om(:)
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,*)'| Stability analysis: Real GHF -> Real GHF |' write(*,*)'| Stability analysis: Real GHF -> Real GHF |'
@ -78,6 +79,7 @@ subroutine GHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI)
AB(:,:) = A(:,:) - B(:,:) AB(:,:) = A(:,:) - B(:,:)
call diagonalize_matrix(nS,AB,Om) call diagonalize_matrix(nS,AB,Om)
Om(:) = 0.5d0*Om(:)
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,*)'| Stability analysis: Real GHF -> Complex GHF |' write(*,*)'| Stability analysis: Real GHF -> Complex GHF |'

3
src/HF/RHF_stability.f90
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@ -44,6 +44,7 @@ subroutine RHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI)
AB(:,:) = A(:,:) + B(:,:) AB(:,:) = A(:,:) + B(:,:)
call diagonalize_matrix(nS,AB,Om) call diagonalize_matrix(nS,AB,Om)
Om(:) = 0.5d0*Om(:)
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,*)'| Stability analysis: Real RHF -> Real RHF |' write(*,*)'| Stability analysis: Real RHF -> Real RHF |'
@ -78,6 +79,7 @@ subroutine RHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI)
AB(:,:) = A(:,:) - B(:,:) AB(:,:) = A(:,:) - B(:,:)
call diagonalize_matrix(nS,AB,Om) call diagonalize_matrix(nS,AB,Om)
Om(:) = 0.5d0*Om(:)
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,*)'| Stability analysis: Real RHF -> Complex RHF |' write(*,*)'| Stability analysis: Real RHF -> Complex RHF |'
@ -117,6 +119,7 @@ subroutine RHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI)
AB(:,:) = A(:,:) + B(:,:) AB(:,:) = A(:,:) + B(:,:)
call diagonalize_matrix(nS,AB,Om) call diagonalize_matrix(nS,AB,Om)
Om(:) = 0.5d0*Om(:)
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,*)'| Stability analysis: Real RHF -> Real UHF |' write(*,*)'| Stability analysis: Real RHF -> Real UHF |'

3
src/HF/UHF_stability.f90
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@ -57,6 +57,7 @@ subroutine UHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb)
AB_sc(:,:) = A_sc(:,:) + B_sc(:,:) AB_sc(:,:) = A_sc(:,:) + B_sc(:,:)
call diagonalize_matrix(nS_sc,AB_sc,Om_sc) call diagonalize_matrix(nS_sc,AB_sc,Om_sc)
Om_sc(:) = 0.5d0*Om_sc(:)
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,*)'| Stability analysis: Real UHF -> Real UHF |' write(*,*)'| Stability analysis: Real UHF -> Real UHF |'
@ -91,6 +92,7 @@ subroutine UHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb)
AB_sc(:,:) = A_sc(:,:) - B_sc(:,:) AB_sc(:,:) = A_sc(:,:) - B_sc(:,:)
call diagonalize_matrix(nS_sc,AB_sc,Om_sc) call diagonalize_matrix(nS_sc,AB_sc,Om_sc)
Om_sc(:) = 0.5d0*Om_sc(:)
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,*)'| Stability analysis: Real UHF -> Complex UHF |' write(*,*)'| Stability analysis: Real UHF -> Complex UHF |'
@ -140,6 +142,7 @@ subroutine UHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb)
AB_sf(:,:) = A_sf(:,:) + B_sf(:,:) AB_sf(:,:) = A_sf(:,:) + B_sf(:,:)
call diagonalize_matrix(nS_sf,AB_sf,Om_sf) call diagonalize_matrix(nS_sf,AB_sf,Om_sf)
Om_sf(:) = 0.5d0*Om_sf(:)
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,*)'| Stability analysis: Real UHF -> Real GHF |' write(*,*)'| Stability analysis: Real UHF -> Real GHF |'