From 1f647c595d643cf44700972bdf2363b557091c8f Mon Sep 17 00:00:00 2001 From: eginer Date: Mon, 11 Mar 2019 12:22:44 +0100 Subject: [PATCH] added swap_mos.irp.f --- TODO | 4 +++- ocaml/.gitignore | 6 ------ src/tools/swap_mos.irp.f | 14 ++++++++++++++ 3 files changed, 17 insertions(+), 7 deletions(-) create mode 100644 src/tools/swap_mos.irp.f diff --git a/TODO b/TODO index 734ed083..046510ed 100644 --- a/TODO +++ b/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 diff --git a/ocaml/.gitignore b/ocaml/.gitignore index d883d7fb..50a9344d 100644 --- a/ocaml/.gitignore +++ b/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 diff --git a/src/tools/swap_mos.irp.f b/src/tools/swap_mos.irp.f new file mode 100644 index 00000000..80a29965 --- /dev/null +++ b/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