mirror of
https://gitlab.com/scemama/QCaml.git
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Merge branch 'master' of gitlab.com:scemama/QCaml
This commit is contained in:
commit
1de449b0b9
17
.ocamlinit
17
.ocamlinit
@ -5,12 +5,21 @@ let () =
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#use "topfind";;
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#require "lacaml";;
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#require "alcotest";;
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#require "zarith";;
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#require "getopt";;
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#directory "_build";;
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#directory "_build/Utils";;
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#directory "_build/Nuclei";;
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#directory "_build/Basis";;
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#directory "_build/HartreeFock";;
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#directory "_build/CI";;
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#directory "_build/MOBasis";;
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#directory "_build/Nuclei";;
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#directory "_build/Parallel";;
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#directory "_build/Perturbation";;
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#directory "_build/SCF";;
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#directory "_build/Utils";;
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#load "Constants.cmo";;
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#load_rec "Util.cma";;
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#use "topfind";;
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@ -1,9 +1,8 @@
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.NOPARALLEL:
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INCLUDE_DIRS=Parallel,Nuclei,Utils,Basis,SCF,MOBasis,CI,F12,Perturbation
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LIBS=
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PKGS=
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OCAMLBUILD=ocamlbuild -j 0 -cflags $(ocamlcflags) -lflags $(ocamllflags) $(ocamldocflags) -Is $(INCLUDE_DIRS) -ocamlopt $(ocamloptflags) $(mpi)
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OCAMLBUILD=ocamlbuild -j 0 -cflags $(ocamlcflags) -lflags $(ocamllflags) $(ocamldocflags) -ocamlopt $(ocamloptflags) $(mpi)
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MLLFILES=$(filter-out $(wildcard _build/*), $(wildcard */*.mll) $(wildcard *.mll)) Utils/math_functions.c
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MLYFILES=$(filter-out $(wildcard _build/*), $(wildcard */*.mly) $(wildcard *.mly))
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@ -12,7 +11,7 @@ MLIFILES=$(filter-out $(wildcard Parallel_*/*) $(wildcard _build/*), $(wildcard
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ALL_NATIVE=$(patsubst %.ml,%.native,$(wildcard run_*.ml))
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ALL_BYTE=$(patsubst %.ml,%.byte,$(wildcard run_*.ml))
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ALL_EXE=$(ALL_BYTE) $(ALL_NATIVE)
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ALL_EXE=$(ALL_BYTE) $(ALL_NATIVE) lib
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.PHONY: default doc
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@ -21,8 +20,10 @@ default: $(ALL_EXE)
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tests: run_tests.native
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bytelib:
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ocamlmklib -o bytelib ./_build/Utils/Util.cmo
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lib: _build/Utils/Util.cma
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_build/Utils/Util.cma: _build/Utils/Util.cmo _build/Utils/math_functions.o
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ocamlmklib -o _build/Utils/Util _build/Utils/Util.cmo _build/Utils/math_functions.o
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QCaml.odocl: $(MLIFILES)
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ls $(MLIFILES) | sed "s/\.mli//" > QCaml.odocl
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159
Notebooks/F12_matrix.ipynb
Normal file
159
Notebooks/F12_matrix.ipynb
Normal file
@ -0,0 +1,159 @@
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{
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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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File diff suppressed because it is too large
Load Diff
17
_tags
17
_tags
@ -1,4 +1,13 @@
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true: package(str,unix,bigarray,lacaml,alcotest,zarith,getopt)
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<*.byte> : linkdep(Utils/math_functions.o), custom
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<*.native>: linkdep(Utils/math_functions.o)
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<odoc-ltxhtml>: not_hygienic
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not <**/*.cma> : linkdep(Utils/math_functions.o), package(str,unix,bigarray,lacaml,alcotest,zarith,getopt)
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<**/*.byte> : custom
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<**/*.native> : linkdep(Utils/math_functions.o)
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<odoc-ltxhtml> : not_hygienic
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<Parallel> : include
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<Nuclei> : include
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<Utils> : include
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<Basis> : include
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<SCF> : include
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<MOBasis> : include
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<CI> : include
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<F12> : include
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<Perturbation> : include
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4
configure
vendored
4
configure
vendored
@ -11,9 +11,9 @@ doc='$(prefix)/doc'
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share='$(prefix)/share'
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man='$(prefix)/man'
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etc='$(prefix)/etc'
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ocamlcflags='"-g -warn-error A -cc gcc -ccopt -Ofast -ccopt -march=native "'
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ocamlcflags='"-g -warn-error A -cc gcc -ccopt -Ofast -ccopt -march=native -ccopt=-fPIC "'
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ocamllflags='"-g -warn-error A"'
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ocamloptflags='"opt -O3 -nodynlink -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100 -cc gcc -ccopt -Ofast -ccopt -march=native"'
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ocamloptflags='"opt -O3 -nodynlink -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100 -cc gcc -ccopt -Ofast -ccopt -march=native -ccopt=-fPIC "'
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ocamldocflags='-docflags "-g ltxhtml.cma -sort -css-style $(PWD)/style.css -colorize-code"'
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mpi=''
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ocamloptflags_profile='"opt -p -cc gcc -ccopt -Ofast -ccopt -march=native -ccopt -no-pie "'
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