diff --git a/src/HF/GHF_stability.f90 b/src/HF/GHF_stability.f90 index 718e9b5..7c076ec 100644 --- a/src/HF/GHF_stability.f90 +++ b/src/HF/GHF_stability.f90 @@ -44,6 +44,7 @@ subroutine GHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI) AB(:,:) = A(:,:) + B(:,:) call diagonalize_matrix(nS,AB,Om) + Om(:) = 0.5d0*Om(:) write(*,*)'-------------------------------------------------------------' 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(:,:) call diagonalize_matrix(nS,AB,Om) + Om(:) = 0.5d0*Om(:) write(*,*)'-------------------------------------------------------------' write(*,*)'| Stability analysis: Real GHF -> Complex GHF |' diff --git a/src/HF/RHF_stability.f90 b/src/HF/RHF_stability.f90 index 2b2da03..72a2099 100644 --- a/src/HF/RHF_stability.f90 +++ b/src/HF/RHF_stability.f90 @@ -44,6 +44,7 @@ subroutine RHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI) AB(:,:) = A(:,:) + B(:,:) call diagonalize_matrix(nS,AB,Om) + Om(:) = 0.5d0*Om(:) write(*,*)'-------------------------------------------------------------' 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(:,:) call diagonalize_matrix(nS,AB,Om) + Om(:) = 0.5d0*Om(:) write(*,*)'-------------------------------------------------------------' 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(:,:) call diagonalize_matrix(nS,AB,Om) + Om(:) = 0.5d0*Om(:) write(*,*)'-------------------------------------------------------------' write(*,*)'| Stability analysis: Real RHF -> Real UHF |' diff --git a/src/HF/UHF_stability.f90 b/src/HF/UHF_stability.f90 index d1d0ac4..c1a3767 100644 --- a/src/HF/UHF_stability.f90 +++ b/src/HF/UHF_stability.f90 @@ -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(:,:) call diagonalize_matrix(nS_sc,AB_sc,Om_sc) + Om_sc(:) = 0.5d0*Om_sc(:) write(*,*)'-------------------------------------------------------------' 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(:,:) call diagonalize_matrix(nS_sc,AB_sc,Om_sc) + Om_sc(:) = 0.5d0*Om_sc(:) write(*,*)'-------------------------------------------------------------' 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(:,:) call diagonalize_matrix(nS_sf,AB_sf,Om_sf) + Om_sf(:) = 0.5d0*Om_sf(:) write(*,*)'-------------------------------------------------------------' write(*,*)'| Stability analysis: Real UHF -> Real GHF |'