From 1fcf7d2e98413231e74fea35464d889985372b89 Mon Sep 17 00:00:00 2001 From: yann Date: Fri, 22 May 2020 23:32:54 +0200 Subject: [PATCH] Modifs de bases -> fonctionne --- Work.ipynb | 33 ----------------------------- run_cyanine.ipynb | 42 +++++++++++++++++++++++------------- run_loc.ipynb | 54 +++++++++++++++++++++++++++++------------------ 3 files changed, 61 insertions(+), 68 deletions(-) diff --git a/Work.ipynb b/Work.ipynb index 85acc17..5d1ad77 100644 --- a/Work.ipynb +++ b/Work.ipynb @@ -246,39 +246,6 @@ "5 0.2430767471E+00 0.4164915298E+00\n", "6 0.1001124280E+00 0.1303340841E+00\n", "\"\n", - "(*\n", - "CARBON\n", - "S 6\n", - "1 0.7427370491E+03 0.9163596281E-02\n", - "2 0.1361800249E+03 0.4936149294E-01\n", - "3 0.3809826352E+02 0.1685383049E+00\n", - "4 0.1308778177E+02 0.3705627997E+00\n", - "5 0.5082368648E+01 0.4164915298E+00\n", - "6 0.2093200076E+01 0.1303340841E+00\n", - "L 6\n", - "1 0.3049723950E+02 -0.1325278809E-01 0.3759696623E-02\n", - "2 0.6036199601E+01 -0.4699171014E-01 0.3767936984E-01\n", - "3 0.1876046337E+01 -0.3378537151E-01 0.1738967435E+00\n", - "4 0.7217826470E+00 0.2502417861E+00 0.4180364347E+00\n", - "5 0.3134706954E+00 0.5951172526E+00 0.4258595477E+00\n", - "6 0.1436865550E+00 0.2407061763E+00 0.1017082955E+00\n", - "\n", - "NITROGEN\n", - "S 6\n", - "1 0.1027828458E+04 0.9163596281E-02\n", - "2 0.1884512226E+03 0.4936149294E-01\n", - "3 0.5272186097E+02 0.1685383049E+00\n", - "4 0.1811138217E+02 0.3705627997E+00\n", - "5 0.7033179691E+01 0.4164915298E+00\n", - "6 0.2896651794E+01 0.1303340841E+00\n", - "L 6\n", - "1 0.3919880787E+02 -0.1325278809E-01 0.3759696623E-02\n", - "2 0.7758467071E+01 -0.4699171014E-01 0.3767936984E-01\n", - "3 0.2411325783E+01 -0.3378537151E-01 0.1738967435E+00\n", - "4 0.9277239437E+00 0.2502417861E+00 0.4180364347E+00\n", - "5 0.4029111410E+00 0.5951172526E+00 0.4258595477E+00\n", - "6 0.1846836552E+00 0.2407061763E+00 0.1017082955E+00\n", - "*)\n", "\n", "\n", "(*\n", diff --git a/run_cyanine.ipynb b/run_cyanine.ipynb index 1f1c88a..54ec556 100644 --- a/run_cyanine.ipynb +++ b/run_cyanine.ipynb @@ -96,8 +96,8 @@ "(* 2. Base atomique -> 6-31G *)\n", "\n", "let basis_string = \n", - "\n", - "\"HYDROGEN\n", + "\"\n", + "HYDROGEN\n", "S 3\n", "1 0.1873113696E+02 0.3349460434E-01\n", "2 0.2825394365E+01 0.2347269535E+00\n", @@ -113,12 +113,18 @@ "4 0.2921015530E+02 0.2321844432E+00\n", "5 0.9286662960E+01 0.4679413484E+00\n", "6 0.3163926960E+01 0.3623119853E+00\n", - "L 3\n", - "1 0.7868272350E+01 -0.1193324198E+00 0.6899906659E-01\n", - "2 0.1881288540E+01 -0.1608541517E+00 0.3164239610E+00\n", - "3 0.5442492580E+00 0.1143456438E+01 0.7443082909E+00\n", - "L 1\n", - "1 0.1687144782E+00 0.1000000000E+01 0.1000000000E+01\n", + "S 3\n", + "1 0.7868272350E+01 -0.1193324198E+00\n", + "2 0.1881288540E+01 -0.1608541517E+00\n", + "3 0.5442492580E+00 0.1143456438E+01\n", + "S 1\n", + "1 0.1687144782E+00 0.1000000000E+01\n", + "P 3\n", + "1 0.7868272350E+01 0.6899906659E-01\n", + "2 0.1881288540E+01 0.3164239610E+00\n", + "3 0.5442492580E+00 0.7443082909E+00\n", + "P 1\n", + "1 0.1687144782E+00 0.1000000000E+01\n", "\n", "NITROGEN\n", "S 6\n", @@ -128,13 +134,19 @@ "4 0.4023432930E+02 0.2322408730E+00\n", "5 0.1282021290E+02 0.4690699481E+00\n", "6 0.4390437010E+01 0.3604551991E+00\n", - "L 3\n", - "1 0.1162636186E+02 -0.1149611817E+00 0.6757974388E-01\n", - "2 0.2716279807E+01 -0.1691174786E+00 0.3239072959E+00\n", - "3 0.7722183966E+00 0.1145851947E+01 0.7408951398E+00\n", - "L 1\n", - "1 0.2120314975E+00 0.1000000000E+01 0.1000000000E+01\n", - "\"\n" + "S 3\n", + "1 0.1162636186E+02 -0.1149611817E+00\n", + "2 0.2716279807E+01 -0.1691174786E+00\n", + "3 0.7722183966E+00 0.1145851947E+01\n", + "S 1\n", + "1 0.2120314975E+00 0.1000000000E+01\n", + "P 3\n", + "1 0.1162636186E+02 0.6757974388E-01\n", + "2 0.2716279807E+01 0.3239072959E+00\n", + "3 0.7722183966E+00 0.7408951398E+00\n", + "P 1\n", + "1 0.2120314975E+00 0.1000000000E+01\n", + "\"" ] }, { diff --git a/run_loc.ipynb b/run_loc.ipynb index bad9cce..142502f 100644 --- a/run_loc.ipynb +++ b/run_loc.ipynb @@ -70,7 +70,7 @@ "(*I : Position et base atomique*)\n", "\n", "(* 1. Coordonnées *)\n", - "\n", + "let xyz_string =\n", "\n" ] }, @@ -102,12 +102,18 @@ "4 0.2921015530E+02 0.2321844432E+00\n", "5 0.9286662960E+01 0.4679413484E+00\n", "6 0.3163926960E+01 0.3623119853E+00\n", - "L 3\n", - "1 0.7868272350E+01 -0.1193324198E+00 0.6899906659E-01\n", - "2 0.1881288540E+01 -0.1608541517E+00 0.3164239610E+00\n", - "3 0.5442492580E+00 0.1143456438E+01 0.7443082909E+00\n", - "L 1\n", - "1 0.1687144782E+00 0.1000000000E+01 0.1000000000E+01\n", + "S 3\n", + "1 0.7868272350E+01 -0.1193324198E+00\n", + "2 0.1881288540E+01 -0.1608541517E+00\n", + "3 0.5442492580E+00 0.1143456438E+01\n", + "S 1\n", + "1 0.1687144782E+00 0.1000000000E+01\n", + "P 3\n", + "1 0.7868272350E+01 0.6899906659E-01\n", + "2 0.1881288540E+01 0.3164239610E+00\n", + "3 0.5442492580E+00 0.7443082909E+00\n", + "P 1\n", + "1 0.1687144782E+00 0.1000000000E+01\n", "\n", "NITROGEN\n", "S 6\n", @@ -117,12 +123,18 @@ "4 0.4023432930E+02 0.2322408730E+00\n", "5 0.1282021290E+02 0.4690699481E+00\n", "6 0.4390437010E+01 0.3604551991E+00\n", - "L 3\n", - "1 0.1162636186E+02 -0.1149611817E+00 0.6757974388E-01\n", - "2 0.2716279807E+01 -0.1691174786E+00 0.3239072959E+00\n", - "3 0.7722183966E+00 0.1145851947E+01 0.7408951398E+00\n", - "L 1\n", - "1 0.2120314975E+00 0.1000000000E+01 0.1000000000E+01\n", + "S 3\n", + "1 0.1162636186E+02 -0.1149611817E+00\n", + "2 0.2716279807E+01 -0.1691174786E+00\n", + "3 0.7722183966E+00 0.1145851947E+01\n", + "S 1\n", + "1 0.2120314975E+00 0.1000000000E+01\n", + "P 3\n", + "1 0.1162636186E+02 0.6757974388E-01\n", + "2 0.2716279807E+01 0.3239072959E+00\n", + "3 0.7722183966E+00 0.7408951398E+00\n", + "P 1\n", + "1 0.2120314975E+00 0.1000000000E+01\n", "\"" ] }, @@ -740,12 +752,10 @@ "\n", "(* 5. Fonction de rassemblement de 2 matrices *)\n", "let assemble m_occ m_vir =\n", - " let v_occ = Mat.to_col_vecs m_occ\n", - " in\n", - " let v_vir = Mat.to_col_vecs m_vir\n", - " in\n", - " let m = Array.append v_occ v_vir\n", - "in Mat.of_col_vecs m;;\n", + " let occ = Mat.to_col_vecs m_occ in\n", + " let vir = Mat.to_col_vecs m_vir in\n", + " Array.concat [ occ ; vir ]\n", + " |> Mat.of_col_vecs\n", " \n", "(* 6. Séparation des OMs -> m_occ : OMs occupées; m_vir : OMs vacantes *)\n", "let m_occ , m_vir = split_mat m_C list_occ;;\n" @@ -773,9 +783,13 @@ "let loc_m_occ_boys = localise localisation m_occ \"Boys\" 1. 10000 10e-3;;\n", "let loc_m_vir_boys = localise localisation m_vir \"boys\" 1. 10000 10e-3;;\n", "let m_assemble_boys = assemble loc_m_occ_boys loc_m_vir_boys;;\n", - "Util.debug_matrix \"Nouvelle Matrice\" m_assemble_boys;;\n", "\n", "\n", + "Printf.printf \"[\\n\";;\n", + "Mat.as_vec m_assemble_boys\n", + "|> Vec.iter (fun x -> Printf.printf \"%20.15e,\\n\" x);;\n", + "Printf.printf \"]\\n\";;\n", + "\n", "(*\n", "let loc_m_occ_er = localise localisation m_occ \"ER\" 1. 100 10e-7;;\n", "let loc_m_vir_er = localise localisation m_vir \"ER\" 1. 100 10e-7;;\n",