From e1244064135543134067b83766f15f7ed4506e45 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Tue, 12 Mar 2019 16:27:48 +0100 Subject: [PATCH 1/2] bug fixed in dev-lct --- ocaml/.gitignore | 1 + src/dft_utils_in_r/dm_in_r.irp.f | 4 ++-- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/ocaml/.gitignore b/ocaml/.gitignore index d883d7fb..683292ee 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -15,6 +15,7 @@ Input_determinants.ml Input_dft_keywords.ml Input_dft_mu_of_r.ml Input_dressing.ml +Input_firth_order_der.ml Input_ijkl_ints_in_r3.ml Input_mo_one_e_ints.ml Input_mo_two_e_erf_ints.ml diff --git a/src/dft_utils_in_r/dm_in_r.irp.f b/src/dft_utils_in_r/dm_in_r.irp.f index 8d277453..774061cf 100644 --- a/src/dft_utils_in_r/dm_in_r.irp.f +++ b/src/dft_utils_in_r/dm_in_r.irp.f @@ -93,7 +93,6 @@ end grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num) grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num) grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num) - grad_dm_a *= 2.d0 ! aos_grad_array_bis = \rho_ao * aos_grad_array ! beta density @@ -104,9 +103,10 @@ end grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num) grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num) grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num) - grad_dm_b *= 2.d0 ! aos_grad_array_bis = \rho_ao * aos_grad_array enddo + grad_dm_a *= 2.d0 + grad_dm_b *= 2.d0 end BEGIN_PROVIDER [double precision, one_e_dm_alpha_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ] From acb3bbc615d478ffa2ccdc0cd5c51ebd581da547 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 12 Mar 2019 10:51:09 -0500 Subject: [PATCH 2/2] Update .gitignore --- ocaml/.gitignore | 3 --- 1 file changed, 3 deletions(-) diff --git a/ocaml/.gitignore b/ocaml/.gitignore index 95a2d185..228bb7f6 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -14,11 +14,8 @@ Input_density_for_dft.ml Input_determinants.ml Input_dft_keywords.ml Input_dressing.ml -<<<<<<< HEAD Input_firth_order_der.ml Input_ijkl_ints_in_r3.ml -======= ->>>>>>> 1f647c595d643cf44700972bdf2363b557091c8f Input_mo_one_e_ints.ml Input_mo_two_e_erf_ints.ml Input_mo_two_e_ints.ml