Ajout base pour C et N
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096b436ca7
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97
Work.ipynb
97
Work.ipynb
@ -237,8 +237,7 @@
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"source": [
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"\n",
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"let basis_string = \n",
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"\"\n",
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"HYDROGEN\n",
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"\"HYDROGEN\n",
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"S 6\n",
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"1 0.3552322122E+02 0.9163596281E-02\n",
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"2 0.6513143725E+01 0.4936149294E-01\n",
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@ -247,7 +246,39 @@
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"5 0.2430767471E+00 0.4164915298E+00\n",
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"6 0.1001124280E+00 0.1303340841E+00\n",
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"\"\n",
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"(*\n",
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"CARBON\n",
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"S 6\n",
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"1 0.7427370491E+03 0.9163596281E-02\n",
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"2 0.1361800249E+03 0.4936149294E-01\n",
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"3 0.3809826352E+02 0.1685383049E+00\n",
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"4 0.1308778177E+02 0.3705627997E+00\n",
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"5 0.5082368648E+01 0.4164915298E+00\n",
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"6 0.2093200076E+01 0.1303340841E+00\n",
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"L 6\n",
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"1 0.3049723950E+02 -0.1325278809E-01 0.3759696623E-02\n",
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"2 0.6036199601E+01 -0.4699171014E-01 0.3767936984E-01\n",
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"3 0.1876046337E+01 -0.3378537151E-01 0.1738967435E+00\n",
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"4 0.7217826470E+00 0.2502417861E+00 0.4180364347E+00\n",
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"5 0.3134706954E+00 0.5951172526E+00 0.4258595477E+00\n",
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"6 0.1436865550E+00 0.2407061763E+00 0.1017082955E+00\n",
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"\n",
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"NITROGEN\n",
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"S 6\n",
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"1 0.1027828458E+04 0.9163596281E-02\n",
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"2 0.1884512226E+03 0.4936149294E-01\n",
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"3 0.5272186097E+02 0.1685383049E+00\n",
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"4 0.1811138217E+02 0.3705627997E+00\n",
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"5 0.7033179691E+01 0.4164915298E+00\n",
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"6 0.2896651794E+01 0.1303340841E+00\n",
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"L 6\n",
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"1 0.3919880787E+02 -0.1325278809E-01 0.3759696623E-02\n",
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"2 0.7758467071E+01 -0.4699171014E-01 0.3767936984E-01\n",
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"3 0.2411325783E+01 -0.3378537151E-01 0.1738967435E+00\n",
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"4 0.9277239437E+00 0.2502417861E+00 0.4180364347E+00\n",
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"5 0.4029111410E+00 0.5951172526E+00 0.4258595477E+00\n",
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"6 0.1846836552E+00 0.2407061763E+00 0.1017082955E+00\n",
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"*)\n",
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"\n",
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"\n",
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"(*\n",
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@ -320,29 +351,6 @@
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"hidden": true
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},
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"outputs": [],
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"source": [
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"(*let nuclei =\n",
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" Nuclei.of_xyz_string xyz_string\n",
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" \n",
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"let basis = \n",
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" Basis.of_nuclei_and_basis_string nuclei basis_string\n",
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" \n",
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"let simulation = \n",
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" Simulation.make ~charge:0 ~multiplicity:1 ~nuclei basis\n",
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" \n",
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"let ao_basis = \n",
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" Simulation.ao_basis simulation\n",
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" \n",
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"let nocc =\n",
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" let elec = Simulation.electrons simulation in\n",
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" Electrons.n_alfa elec*)"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"let nuclei =\n",
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" Nuclei.of_xyz_string xyz_string\n",
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@ -358,7 +366,32 @@
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" \n",
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"let nocc =\n",
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" let elec = Simulation.electrons simulation in\n",
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" Electrons.n_alfa elec\n"
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" Electrons.n_alfa elec"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"(*\n",
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"let nuclei =\n",
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" Nuclei.of_xyz_string xyz_string\n",
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" \n",
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"let basis = \n",
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" Basis.of_nuclei_and_basis_string nuclei basis_string\n",
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" \n",
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"let simulation = \n",
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" Simulation.make ~charge:0 ~multiplicity:1 ~nuclei basis\n",
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" \n",
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"let ao_basis = \n",
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" Simulation.ao_basis simulation\n",
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" \n",
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"let nocc =\n",
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" let elec = Simulation.electrons simulation in\n",
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" Electrons.n_alfa elec\n",
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"*)"
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]
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},
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{
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@ -2007,10 +2040,14 @@
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"in int_list vec_occ;;\n",
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"\n",
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"(* Fonction de rassemblement de 2 matrices *)\n",
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"let assemble m_occ m_vir = Mat.init_cols n_ao n_mo ( fun i j ->\n",
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" if j > nocc \n",
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" then m_vir.{i,j-(n_mo - nocc)}\n",
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" else m_occ.{i,j});;\n",
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"let assemble m_occ m_vir =\n",
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" let v_occ = Mat.to_col_vecs m_occ\n",
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" in\n",
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" let v_vir = Mat.to_col_vecs m_vir\n",
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" in\n",
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" let m = Array.append v_occ v_vir\n",
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"in Mat.of_col_vecs m;;\n",
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"\n",
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"\n",
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"(**********************************)\n",
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"(*\n",
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@ -109,7 +109,40 @@
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"4 0.6259552659E+00 0.3705627997E+00\n",
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"5 0.2430767471E+00 0.4164915298E+00\n",
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"6 0.1001124280E+00 0.1303340841E+00\n",
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"\"\n"
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"\"\n",
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"(*\n",
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"CARBON\n",
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"S 6\n",
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"1 0.7427370491E+03 0.9163596281E-02\n",
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"2 0.1361800249E+03 0.4936149294E-01\n",
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"3 0.3809826352E+02 0.1685383049E+00\n",
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"4 0.1308778177E+02 0.3705627997E+00\n",
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"5 0.5082368648E+01 0.4164915298E+00\n",
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"6 0.2093200076E+01 0.1303340841E+00\n",
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"L 6\n",
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"1 0.3049723950E+02 -0.1325278809E-01 0.3759696623E-02\n",
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"2 0.6036199601E+01 -0.4699171014E-01 0.3767936984E-01\n",
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"3 0.1876046337E+01 -0.3378537151E-01 0.1738967435E+00\n",
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"4 0.7217826470E+00 0.2502417861E+00 0.4180364347E+00\n",
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"5 0.3134706954E+00 0.5951172526E+00 0.4258595477E+00\n",
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"6 0.1436865550E+00 0.2407061763E+00 0.1017082955E+00\n",
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"\n",
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"NITROGEN\n",
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"S 6\n",
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"1 0.1027828458E+04 0.9163596281E-02\n",
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"2 0.1884512226E+03 0.4936149294E-01\n",
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"3 0.5272186097E+02 0.1685383049E+00\n",
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"4 0.1811138217E+02 0.3705627997E+00\n",
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"5 0.7033179691E+01 0.4164915298E+00\n",
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"6 0.2896651794E+01 0.1303340841E+00\n",
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"L 6\n",
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"1 0.3919880787E+02 -0.1325278809E-01 0.3759696623E-02\n",
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"2 0.7758467071E+01 -0.4699171014E-01 0.3767936984E-01\n",
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"3 0.2411325783E+01 -0.3378537151E-01 0.1738967435E+00\n",
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"4 0.9277239437E+00 0.2502417861E+00 0.4180364347E+00\n",
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"5 0.4029111410E+00 0.5951172526E+00 0.4258595477E+00\n",
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"6 0.1846836552E+00 0.2407061763E+00 0.1017082955E+00\n",
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"*)\n"
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]
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},
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{
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@ -725,10 +758,13 @@
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"in int_list vec_occ;;\n",
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"\n",
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"(* 5. Fonction de rassemblement de 2 matrices *)\n",
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"let assemble m_occ m_vir = Mat.init_cols n_ao n_mo ( fun i j ->\n",
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" if j > nocc \n",
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" then m_vir.{i,j-(n_mo - nocc)}\n",
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" else m_occ.{i,j});;\n",
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"let assemble m_occ m_vir =\n",
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" let v_occ = Mat.to_col_vecs m_occ\n",
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" in\n",
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" let v_vir = Mat.to_col_vecs m_vir\n",
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" in\n",
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" let m = Array.append v_occ v_vir\n",
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"in Mat.of_col_vecs m;;\n",
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" \n",
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"(* 6. Séparation des OMs -> m_occ : OMs occupées; m_vir : OMs vacantes *)\n",
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"let m_occ , m_vir = split_mat m_C list_occ;;\n"
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