From 1c41994006b6ffbc52990cd95fbea06a40c3d027 Mon Sep 17 00:00:00 2001
From: pfloos <pierrefrancois.loos@gmail.com>
Date: Fri, 3 Nov 2023 14:17:30 +0100
Subject: [PATCH] scaling down the eigenvalues in stability analysis

---
 src/HF/GHF_stability.f90 | 2 ++
 src/HF/RHF_stability.f90 | 3 +++
 src/HF/UHF_stability.f90 | 3 +++
 3 files changed, 8 insertions(+)

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            |'