Merge pull request #24 from QuantumPackage/dev-lct

added swap_mos.irp.f

TODO

@@ -75,4 +75,6 @@ Davidson Diagonalization
 ------------------------
 
  Not enough memory: aborting in davidson_diag_hjj_sjj
->>>>>>> 94bacff2d093aa9b32c653ab59bcdb79d13f3264
+
+
+qp man does not find the programs in external plugins

ocaml/.gitignore

@@ -13,20 +13,14 @@ 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_two_body_dm.ml
 qp_create_ezfio
 qp_create_ezfio.native
 qp_edit

src/tools/swap_mos.irp.f

@@ -0,0 +1,14 @@
+program swap_mos
+  implicit none
+  integer :: i,j, i1, i2
+  double precision :: x
+  print *,  'MOs to swap?'
+  read(*,*) i1, i2
+  do i=1,ao_num
+    x = mo_coef(i,i1)
+    mo_coef(i,i1) = mo_coef(i,i2)
+    mo_coef(i,i2) = x
+  enddo
+  call save_mos
+
+end