update occupation in MOM if they change during mom

Author: lburth

src/HF/MOM_RHF.f90

@@ -21,7 +21,7 @@ subroutine MOM_RHF(dotest,doaordm,maxSCF,thresh,max_diis,guess_type,level_shift,
   integer,intent(in)            :: nOrb
   integer,intent(in)            :: nO
   integer,intent(in)            :: nNuc
-  integer,intent(in)            :: occupationsGuess(nO,nspin)
+  integer,intent(inout)         :: occupationsGuess(nO,nspin)
   double precision,intent(in)   :: ZNuc(nNuc)
   double precision,intent(in)   :: rNuc(nNuc,ncart)
   double precision,intent(in)   :: ENuc
@@ -242,7 +242,9 @@ subroutine MOM_RHF(dotest,doaordm,maxSCF,thresh,max_diis,guess_type,level_shift,
     write(*,*) ' Warning! Convergence failed at Hartree-Fock level.'
 
   end if
-
+  
+  occupationsGuess(:,1) = occupations
+  occupationsGuess(:,2) = occupations
   call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
   call print_MOM_RHF(nBas,nOrb,nO,eHF,c,ENuc,ET,EV,EJ,EK,ERHF,dipole,occupations)
 

src/HF/MOM_ROHF.f90

@@ -25,7 +25,7 @@ subroutine MOM_ROHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,wri
   double precision,intent(in)   :: ENuc
 
   integer,intent(in)            :: nO(nspin)
-  integer,intent(in)            :: occupationsGuess(maxval(nO),nspin)
+  integer,intent(inout)         :: occupationsGuess(maxval(nO),nspin)
   double precision,intent(in)   :: S(nBas,nBas)
   double precision,intent(in)   :: T(nBas,nBas)
   double precision,intent(in)   :: V(nBas,nBas)
@@ -277,6 +277,7 @@ subroutine MOM_ROHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,wri
 
 ! Compute final UHF energy
 
+  occupationsGuess = occupations
   call dipole_moment(nBas,Ptot,nNuc,ZNuc,rNuc,dipole_int,dipole)
   call print_MOM_ROHF(nBas,nOrb,nO,eHF,c,ENuc,ET,EV,EJ,EK,EROHF,dipole,occupations)
 

src/HF/MOM_UHF.f90

@@ -24,7 +24,7 @@ subroutine MOM_UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,writ
   double precision,intent(in)   :: ENuc
 
   integer,intent(in)            :: nO(nspin)
-  integer,intent(in)            :: occupationsGuess(maxval(nO),nspin)
+  integer,intent(inout)         :: occupationsGuess(maxval(nO),nspin)
   double precision,intent(in)   :: S(nBas,nBas)
   double precision,intent(in)   :: T(nBas,nBas)
   double precision,intent(in)   :: V(nBas,nBas)
@@ -268,6 +268,7 @@ subroutine MOM_UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,writ
 
 ! Compute final UHF energy
 
+  occupationsGuess = occupations
   call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
   call print_MOM_UHF(nBas,nO,S,eHF,c,P,ENuc,ET,EV,EJ,EK,EUHF,dipole,occupations)