sort_by_fock_energies

Dev lct

ocaml/.gitignore

@@ -9,20 +9,24 @@ Input_ao_two_e_erf_ints.ml
 Input_ao_two_e_ints.ml
 Input_auto_generated.ml
 Input_becke_numerical_grid.ml
-Input_champ.ml
 Input_davidson.ml
 Input_density_for_dft.ml
 Input_determinants.ml
 Input_dft_keywords.ml
+Input_dft_mu_of_r.ml
 Input_dressing.ml
+Input_ijkl_ints_in_r3.ml
 Input_mo_one_e_ints.ml
 Input_mo_two_e_erf_ints.ml
 Input_mo_two_e_ints.ml
+Input_mu_of_r_ints.ml
+Input_mu_of_r.ml
 Input_nuclei.ml
 Input_perturbation.ml
 Input_pseudo.ml
+Input_rsdft_ecmd.ml
 Input_scf_utils.ml
-Input_variance.ml
+Input_two_body_dm.ml
 qp_create_ezfio
 qp_create_ezfio.native
 qp_edit

src/tools/NEED

@@ -1,3 +1,4 @@
 fci
 mo_two_e_erf_ints
 aux_quantities
+hartree_fock

src/tools/sort_by_fock_energies.irp.f

@@ -0,0 +1,32 @@
+program sort_by_fock_energies
+ BEGIN_DOC
+! programs that save the current mos ordered by Diagonal element of the Fock operator. 
+!
+! Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy. 
+ END_DOC
+ implicit none
+ integer :: i,j,k
+ integer, allocatable :: iorder(:)
+ double precision, allocatable :: fock_energies_tmp(:), new_mo_coef(:,:)
+ allocate(iorder(mo_num), fock_energies_tmp(mo_num),new_mo_coef(ao_num,mo_num))
+ do i = 1, mo_num
+   fock_energies_tmp(i) = Fock_matrix_diag_mo(i)
+   print*,'fock_energies_tmp(i) = ',fock_energies_tmp(i)
+   iorder(i) = i
+ enddo
+ print*,''
+ print*,'Sorting by Fock energies'
+ print*,''
+ call dsort(fock_energies_tmp,iorder,mo_num)
+ do i = 1, mo_num
+  k = iorder(i) 
+  print*,'fock_energies_new(i) = ',fock_energies_tmp(i)
+  do j = 1, ao_num
+   new_mo_coef(j,i) = mo_coef(j,k)
+  enddo
+ enddo
+ mo_coef = new_mo_coef
+ touch mo_coef
+ call save_mos
+
+end