mirror of https://gitlab.com/scemama/QCaml.git
160 lines
4.1 KiB
Plaintext
160 lines
4.1 KiB
Plaintext
{
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"cells": [
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"# Test of F12 matrix elements"
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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": 7,
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"metadata": {},
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"outputs": [
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"- : unit = ()\n",
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"Findlib has been successfully loaded. Additional directives:\n",
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" #require \"package\";; to load a package\n",
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" #list;; to list the available packages\n",
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" #camlp4o;; to load camlp4 (standard syntax)\n",
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" #camlp4r;; to load camlp4 (revised syntax)\n",
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" #predicates \"p,q,...\";; to set these predicates\n",
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" Topfind.reset();; to force that packages will be reloaded\n",
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" #thread;; to enable threads\n",
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"\n",
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"- : unit = ()\n"
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]
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}
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],
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"source": [
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"#cd \"/home/scemama/QCaml\";;\n",
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"#use \"topfind\";;\n",
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"#require \"jupyter.notebook\";;\n",
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"\n",
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"#require \"lacaml\";;\n",
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"#require \"alcotest\";;\n",
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"#require \"zarith\";;\n",
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"#require \"getopt\";;\n",
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"#directory \"_build\";;\n",
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"#directory \"_build/Basis\";;\n",
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"#directory \"_build/CI\";;\n",
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"#directory \"_build/MOBasis\";;\n",
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"#directory \"_build/Nuclei\";;\n",
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"#directory \"_build/Parallel\";;\n",
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"#directory \"_build/Perturbation\";;\n",
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"#directory \"_build/SCF\";;\n",
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"#directory \"_build/Utils\";;\n",
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"\n",
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"#load \"Constants.cmo\";;\n",
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"#load_rec \"Util.cma\";;\n",
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"#load_rec \"Matrix.cmo\";;\n",
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"#load_rec \"Simulation.cmo\";;\n",
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"\n"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"## Simulation\n"
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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": 12,
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"metadata": {},
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"outputs": [
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{
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"name": "stderr",
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"output_type": "stream",
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"text": [
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"File \"[12]\", line 3, characters 4-22:\n",
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"Warning 26: unused variable aux_basis_filename.\n"
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]
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},
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{
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"data": {
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"text/plain": [
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"- : Simulation.t = <abstr>\n"
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]
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},
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"execution_count": 12,
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"metadata": {},
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"output_type": "execute_result"
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}
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],
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"source": [
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"let basis_file = \"/home/scemama/qp2/data/basis/6-31g\" in\n",
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" \n",
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"let aux_basis_filename = \"/home/scemama/qp2/data/basis/cc-pvdz\" in\n",
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" \n",
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"let nuclei_file = \"be.xyz\" in\n",
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" \n",
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"let charge = 0 in\n",
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"\n",
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"let multiplicity = 1 in\n",
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"\n",
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"let f12 = F12factor.gaussian_geminal 1.0 in\n",
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"\n",
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"let simulation =\n",
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" Simulation.of_filenames ~f12 ~charge ~multiplicity ~nuclei:nuclei_file basis_file \n",
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"in\n",
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"simulation\n",
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" \n",
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"\n"
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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": 10,
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"metadata": {},
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"outputs": [
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{
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"ename": "NameError",
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"evalue": "name 'version' is not defined",
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"output_type": "error",
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"traceback": [
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"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
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"\u001b[0;31mNameError\u001b[0m Traceback (most recent call last)",
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"\u001b[0;32m<ipython-input-10-605b5d1778ad>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mversion\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m",
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"\u001b[0;31mNameError\u001b[0m: name 'version' is not defined"
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]
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}
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],
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"source": []
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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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"\n"
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]
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}
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],
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"metadata": {
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"kernelspec": {
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"display_name": "OCaml default",
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"language": "OCaml",
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"name": "ocaml-jupyter"
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},
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"language_info": {
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"codemirror_mode": "text/x-ocaml",
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"file_extension": ".ml",
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"mimetype": "text/x-ocaml",
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"name": "OCaml",
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"nbconverter_exporter": null,
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"pygments_lexer": "OCaml",
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"version": "4.07.1"
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}
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},
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"nbformat": 4,
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"nbformat_minor": 2
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}
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