Fixed for closed shells

plugins/Hartree_Fock/DIIS.irp.f

@@ -48,7 +48,7 @@ begin_provider [double precision, FPS_SPF_Matrix_AO_$alpha, (AO_num, AO_num)]
 
 end_provider
 
-begin_provider [double precision, FPS_SPF_Matrix_MO_$alpha, (AO_num, mo_tot_num)]
+begin_provider [double precision, FPS_SPF_Matrix_MO_$alpha, (mo_tot_num, mo_tot_num)]
   implicit none
   begin_doc 
 !   Commutator FPS - SPF in MO basis

plugins/Hartree_Fock/EZFIO.cfg

@@ -38,7 +38,7 @@ default: 0.4
 type: character*(32)
 doc: Type of SCF algorithm used. Possible choices are [ Damp | DIIS]
 interface: ezfio,provider,ocaml
-default: Damp
+default: DIIS
 
 [mo_guess_type]
 type: MO_guess

plugins/Hartree_Fock/SCF.irp.f

@@ -5,6 +5,7 @@ program scf
 ! output: hartree_fock.energy
 ! optional: mo_basis.mo_coef
   END_DOC
+!  call debug
   call create_guess
   call orthonormalize_mos
   call run
@@ -55,7 +56,7 @@ subroutine run
 
 ! Choose SCF algorithm
 
-  if(scf_algorithm == 'damp') then
+  if(scf_algorithm == 'Damp') then
     call damping_SCF
   else if(scf_algorithm == 'DIIS') then
     call Roothaan_Hall_SCF
@@ -65,3 +66,14 @@ subroutine run
   endif
   
 end
+
+
+subroutine debug
+  implicit none
+  integer :: i,j
+  do i=1,mo_tot_num
+    do j=1,mo_tot_num
+      print *,  i, j, fps_spf_matrix_mo_alpha(i,j)
+    enddo
+  enddo
+end