mirror of https://gitlab.com/scemama/QCaml.git
9744 lines
418 KiB
Plaintext
9744 lines
418 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": "markdown",
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"metadata": {},
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"source": [
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"## Initialization"
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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": 1,
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"metadata": {},
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"outputs": [
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{
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"data": {
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"text/plain": [
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"val png_image : string -> unit = <fun>\n"
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]
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},
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"execution_count": 1,
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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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"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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"name": "stderr",
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"output_type": "stream",
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"text": [
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"/home/scemama/qp2/external/opam/4.07.1/lib/bytes: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/base64: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/base64/base64.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/compiler-libs: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/compiler-libs/ocamlcommon.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/result: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/result/result.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/ppx_deriving/runtime: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/ppx_deriving/runtime/ppx_deriving_runtime.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/ppx_deriving_yojson/runtime: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/ppx_deriving_yojson/runtime/ppx_deriving_yojson_runtime.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/unix.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/uuidm: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/uuidm/uuidm.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/easy-format: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/easy-format/easy_format.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/biniou: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/biniou/biniou.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/yojson: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/yojson/yojson.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/jupyter: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/jupyter/jupyter.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/jupyter/notebook: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/jupyter/notebook/jupyter_notebook.cma: loaded\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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"val png_image : string -> Jupyter_notebook.display_id = <fun>\n"
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]
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},
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"execution_count": 1,
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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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"name": "stderr",
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"output_type": "stream",
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"text": [
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"/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/compiler-libs/ocamlbytecomp.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/compiler-libs/ocamltoplevel.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/bigarray.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/lacaml: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/lacaml/lacaml.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/lacaml/top: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/lacaml/top/lacaml_top.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/astring: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/astring/astring.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/cmdliner: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/cmdliner/cmdliner.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/seq: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/stdlib-shims: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/stdlib-shims/stdlib_shims.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/fmt: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/fmt/fmt.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/fmt/fmt_cli.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/fmt/fmt_tty.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/alcotest: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/alcotest/alcotest.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/str.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/zarith: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/zarith/zarith.cma: loaded\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/getopt: added to search path\n",
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"/home/scemama/qp2/external/opam/4.07.1/lib/getopt/getopt.cma: loaded\n"
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]
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}
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],
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"source": [
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"let png_image = print_endline ;;\n",
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"\n",
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"(* --------- *)\n",
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"\n",
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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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"let png_image name = \n",
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" Jupyter_notebook.display_file ~base64:true \"image/png\" (\"Notebooks/images/\"^name)\n",
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";;\n",
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"\n",
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"#require \"lacaml.top\";;\n",
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"#require \"alcotest\";;\n",
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"#require \"str\";;\n",
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"#require \"bigarray\";;\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\";;"
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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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"### Modules"
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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": 2,
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"metadata": {},
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"outputs": [],
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"source": [
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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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"#load_rec \"Spindeterminant.cmo\";;\n",
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"#load_rec \"Determinant.cmo\";;\n",
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"#load_rec \"HartreeFock.cmo\";;\n",
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"#load_rec \"MOBasis.cmo\";;\n",
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"#load_rec \"F12CI.cmo\";;"
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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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"### Printers"
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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": 3,
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"metadata": {},
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"outputs": [
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{
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"data": {
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"text/plain": [
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"val pp_mo : Format.formatter -> MOBasis.t -> unit = <fun>\n"
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]
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},
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"execution_count": 3,
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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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"#install_printer AngularMomentum.pp_string ;;\n",
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"#install_printer Basis.pp ;;\n",
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"#install_printer Charge.pp ;;\n",
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"#install_printer Coordinate.pp ;;\n",
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"#install_printer Vector.pp;;\n",
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"#install_printer Matrix.pp;;\n",
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"#install_printer Util.pp_float_2darray;;\n",
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"#install_printer Util.pp_float_array;;\n",
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"#install_printer Util.pp_matrix;;\n",
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"#install_printer HartreeFock.pp ;;\n",
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"#install_printer Fock.pp ;;\n",
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"#install_printer MOClass.pp ;;\n",
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"let pp_mo ppf t = MOBasis.pp ~start:1 ~finish:0 ppf t ;;\n",
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"#install_printer pp_mo;;\n",
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"(*\n",
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"#install_printer DeterminantSpace.pp;;\n",
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"*)\n",
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"#install_printer SpindeterminantSpace.pp;;\n",
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"#install_printer Bitstring.pp;;\n",
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"\n",
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"(* --------- *)\n",
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"\n",
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"open Lacaml.D\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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"## Run"
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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": 23,
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"metadata": {},
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"outputs": [
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{
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"data": {
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"text/plain": [
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"val basis_filename : string = \"/home/scemama/qp2/data/basis/6-31g\"\n"
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]
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},
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"execution_count": 23,
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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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"data": {
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"text/plain": [
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"val aux_basis_filename : string = \"/home/scemama/qp2/data/basis/cc-pvdz\"\n"
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]
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},
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"execution_count": 23,
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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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"data": {
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"text/plain": [
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"val nuclei : Nuclei.t = [|(Element.N, 0.0000 0.0000 0.0000)|]\n"
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]
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},
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"execution_count": 23,
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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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"data": {
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"text/plain": [
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"val frozen_core : bool = true\n"
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]
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},
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"execution_count": 23,
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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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"data": {
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"text/plain": [
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"val multiplicity : int = 2\n"
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]
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},
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"execution_count": 23,
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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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"data": {
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"text/plain": [
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"val state : int = 1\n"
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]
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},
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"execution_count": 23,
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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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"data": {
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"text/plain": [
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"val basis : Basis.t =\n",
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" \n",
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" Atomic Basis set\n",
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" ----------------\n",
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"\n",
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"-----------------------------------------------------------------------\n",
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" # Angular Coordinates (Bohr) Exponents Coefficients\n",
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" Momentum X Y Z\n",
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"-----------------------------------------------------------------------\n",
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" 1-3 S 0.0000 0.0000 0.0000 4.17351100e+03 1.83480000e-03\n",
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" 6.27457900e+02 1.39950000e-02\n",
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" 1.42902100e+02 6.85870000e-02\n",
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" 4.02343300e+01 2.32241000e-01\n",
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" 1.28202100e+01 4.69070000e-01\n",
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" 4.39043700e+00 3.60455000e-01\n",
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" \n",
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" 1.16263580e+01 -1.14961000e-01\n",
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" 2.71628000e+00 -1.69118000e-01\n",
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" 7.72218000e-01 1.14585200e+00\n",
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" \n",
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" 2.12031300e-01 1.00000000e+00\n",
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" \n",
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" \n",
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"-----------------------------------------------------------------------\n",
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" 3-8 P 0.0000 0.0000 0.0000 1.16263580e+01 6.75800000e-02\n",
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" 2.71628000e+00 3.23907000e-01\n",
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" 7.72218000e-01 7.40895000e-01\n",
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" \n",
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" 2.12031300e-01 1.00000000e+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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]
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},
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"execution_count": 23,
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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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"data": {
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"text/plain": [
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"val aux_basis : Basis.t =\n",
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" \n",
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" Atomic Basis set\n",
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" ----------------\n",
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"\n",
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"-----------------------------------------------------------------------\n",
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" # Angular Coordinates (Bohr) Exponents Coefficients\n",
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" Momentum X Y Z\n",
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"-----------------------------------------------------------------------\n",
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" 1-6 S 0.0000 0.0000 0.0000 4.17351100e+03 1.83480000e-03\n",
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" 6.27457900e+02 1.39950000e-02\n",
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" 1.42902100e+02 6.85870000e-02\n",
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" 4.02343300e+01 2.32241000e-01\n",
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" 1.28202100e+01 4.69070000e-01\n",
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" 4.39043700e+00 3.60455000e-01\n",
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" \n",
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" 1.16263580e+01 -1.14961000e-01\n",
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" 2.71628000e+00 -1.69118000e-01\n",
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" 7.72218000e-01 1.14585200e+00\n",
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" \n",
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" 2.12031300e-01 1.00000000e+00\n",
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" \n",
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" 9.04600000e+03 7.00000000e-04\n",
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" 1.35700000e+03 5.38900000e-03\n",
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" 3.09300000e+02 2.74060000e-02\n",
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" 8.77300000e+01 1.03207000e-01\n",
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" 2.85600000e+01 2.78723000e-01\n",
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" 1.02100000e+01 4.48540000e-01\n",
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" 3.83800000e+00 2.78238000e-01\n",
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" 7.46600000e-01 1.54400000e-02\n",
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" \n",
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" 9.04600000e+03 -1.53000000e-04\n",
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" 1.35700000e+03 -1.20800000e-03\n",
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" 3.09300000e+02 -5.99200000e-03\n",
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" 8.77300000e+01 -2.45440000e-02\n",
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" 2.85600000e+01 -6.74590000e-02\n",
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" 1.02100000e+01 -1.58078000e-01\n",
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" 3.83800000e+00 -1.21831000e-01\n",
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" 7.46600000e-01 5.49003000e-01\n",
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" \n",
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" 2.24800000e-01 1.00000000e+00\n",
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" \n",
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" \n",
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"-----------------------------------------------------------------------\n",
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" 3-14 P 0.0000 0.0000 0.0000 1.16263580e+01 6.75800000e-02\n",
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" 2.71628000e+00 3.23907000e-01\n",
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" 7.72218000e-01 7.40895000e-01\n",
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" \n",
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" 2.12031300e-01 1.00000000e+00\n",
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" \n",
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" 1.35500000e+01 3.99190000e-02\n",
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" 2.91700000e+00 2.17169000e-01\n",
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" 7.97300000e-01 5.10319000e-01\n",
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" \n",
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" 2.18500000e-01 1.00000000e+00\n",
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" \n",
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" \n",
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"-----------------------------------------------------------------------\n",
|
|
" 19-24 D 0.0000 0.0000 0.0000 8.17000000e-01 1.00000000e+00\n",
|
|
" \n",
|
|
" \n",
|
|
"-----------------------------------------------------------------------\n",
|
|
"\n"
|
|
]
|
|
},
|
|
"execution_count": 23,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val f12 : F12factor.t =\n",
|
|
" {F12factor.expo_s = 1.;\n",
|
|
" gaussian =\n",
|
|
" {GaussianOperator.coef_g =\n",
|
|
" [ -0.314400 -0.303700 -0.168100 -0.098110 -0.060240 -0.037260 ];\n",
|
|
" expo_sg =\n",
|
|
" [ 0.220900 1.004000 3.622000 12.160000 45.870000 254.400000 ];\n",
|
|
" expo_sg_inv =\n",
|
|
" [ 4.526935 0.996016 0.276091 0.082237 0.021801 0.003931 ]}}\n"
|
|
]
|
|
},
|
|
"execution_count": 23,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val charge : int = 0\n"
|
|
]
|
|
},
|
|
"execution_count": 23,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val simulation : Simulation.t = <abstr>\n"
|
|
]
|
|
},
|
|
"execution_count": 23,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let basis_filename = \"/home/scemama/qp2/data/basis/6-31g\" \n",
|
|
"let aux_basis_filename = \"/home/scemama/qp2/data/basis/cc-pvdz\" \n",
|
|
"let nuclei = Nuclei.of_zmt_string \"n\" \n",
|
|
"let frozen_core = true \n",
|
|
"let multiplicity = 2\n",
|
|
"let state = 1\n",
|
|
"\n",
|
|
"let basis = Basis.of_nuclei_and_basis_filenames ~nuclei [basis_filename] \n",
|
|
"let aux_basis = Basis.of_nuclei_and_basis_filenames ~nuclei (basis_filename :: aux_basis_filename :: []) \n",
|
|
"let f12 = F12factor.gaussian_geminal 1.0 \n",
|
|
"let charge = 0 \n",
|
|
"\n",
|
|
"\n",
|
|
"let simulation =\n",
|
|
" Simulation.make \n",
|
|
" ~f12 ~charge ~multiplicity ~nuclei\n",
|
|
" ~cartesian:true\n",
|
|
" basis\n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 24,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val n_elec_alfa : int = 4\n",
|
|
"val n_elec_beta : int = 3\n",
|
|
"val n_elec : int = 7\n"
|
|
]
|
|
},
|
|
"execution_count": 24,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let n_elec_alfa, n_elec_beta, n_elec = \n",
|
|
" let e = Simulation.electrons simulation in\n",
|
|
" Electrons.(n_alfa e, n_beta e, n_elec e)"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"### Hartree-Fock"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 25,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"name": "stdout",
|
|
"output_type": "stream",
|
|
"text": [
|
|
"15 significant shell pairs computed in 0.005208 seconds\n",
|
|
"1\n",
|
|
"2\n",
|
|
"5\n",
|
|
"6\n",
|
|
"Computed ERIs in 0.026325 seconds\n",
|
|
"MOs =\n",
|
|
"\n",
|
|
"\n",
|
|
" -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n",
|
|
" 1 0.995805 -0.228629 -0 0 -0\n",
|
|
" 2 0.0207488 0.523688 2.54045E-16 1.78891E-15 -0\n",
|
|
" 3 0 -3.45043E-16 0.516899 5.11587E-15 0.306901\n",
|
|
" ... ... ... ... ...\n",
|
|
" 7 0 -0 0.381023 3.3482E-15 0.401251\n",
|
|
" 8 0 -6.37589E-16 -0.238604 0.273454 0.404641\n",
|
|
" 9 0 -6.8E-16 0.182264 0.357982 -0.309095\n",
|
|
" \n",
|
|
"\n",
|
|
" -- 6 -- -- 7 -- -- 8 -- -- 9 --\n",
|
|
" 1 -0 0 0.0896964 4.08276E-15\n",
|
|
" 2 1.33506E-15 -3.60646E-15 -1.51213 -6.87142E-14\n",
|
|
" 3 -0.759946 0.656011 -2.25085E-15 -1.25628E-14\n",
|
|
" ... ... ... ...\n",
|
|
" 7 0.836375 -0.602939 2.17188E-15 1.39379E-14\n",
|
|
" 8 -0.523755 -0.608033 -2.87741E-14 0.655571\n",
|
|
" 9 0.400083 0.464461 -3.95033E-14 0.858218\n",
|
|
" \n"
|
|
]
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val hf : HartreeFock.t = \n",
|
|
"======================================================================\n",
|
|
" Restricted Open-shell Hartree-Fock \n",
|
|
"======================================================================\n",
|
|
"\n",
|
|
" ------------------------------------------------------------\n",
|
|
" # HF energy Convergence HOMO-LUMO\n",
|
|
" ------------------------------------------------------------\n",
|
|
" 1 -52.57862719 9.9817e-01 0.0835\n",
|
|
" 2 -54.20380931 2.2021e-01 0.2639\n",
|
|
" 3 -54.23392256 5.7771e-02 0.2682\n",
|
|
" 4 -54.24023663 2.1083e-02 0.2680\n",
|
|
" 5 -54.24159726 8.9827e-03 0.2673\n",
|
|
" 6 -54.24188853 4.2281e-03 0.2669\n",
|
|
" 7 -54.24195106 1.9862e-03 0.2667\n",
|
|
" 8 -54.24196836 1.6000e-05 0.2665\n",
|
|
" 9 -54.24196836 1.6302e-06 0.2665\n",
|
|
" 10 -54.24196843 3.8429e-08 0.2665\n",
|
|
" ------------------------------------------------------------\n",
|
|
"\n",
|
|
"\n",
|
|
" ============================================================\n",
|
|
" One-electron energy -73.7477460896\n",
|
|
" Kinetic 54.1465371332\n",
|
|
" Potential -127.8942832228\n",
|
|
" -------------------------------------------------------- \n",
|
|
" Two-electron energy 19.5057776578\n",
|
|
" Coulomb 26.0005985081\n",
|
|
" Exchange -6.4948208503\n",
|
|
" -------------------------------------------------------- \n",
|
|
" HF HOMO -5.3102635644\n",
|
|
" HF LUMO 1.9421331121\n",
|
|
" HF LUMO-LUMO 7.2523966765\n",
|
|
" -------------------------------------------------------- \n",
|
|
" Electronic energy -54.2419684318\n",
|
|
" Nuclear repulsion 0.0000000000\n",
|
|
" Hartree-Fock energy -54.2419684318\n",
|
|
" ============================================================\n",
|
|
" \n",
|
|
"\n"
|
|
]
|
|
},
|
|
"execution_count": 25,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val mo_basis : MOBasis.t =\n",
|
|
" Eigenvalues: -15.681404 -0.961606 -0.451178 -0.195149 0.040479 \n",
|
|
" -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n",
|
|
" 1 0.995805 -0.228629 -0 0 -0\n",
|
|
" 2 0.0207488 0.523688 2.54045E-16 1.78891E-15 -0\n",
|
|
" 3 0 -3.45043E-16 0.516899 5.11587E-15 0.306901\n",
|
|
" ... ... ... ... ...\n",
|
|
" 7 0 -0 0.381023 3.3482E-15 0.401251\n",
|
|
" 8 0 -6.37589E-16 -0.238604 0.273454 0.404641\n",
|
|
" 9 0 -6.8E-16 0.182264 0.357982 -0.309095\n",
|
|
" \n",
|
|
" Eigenvalues: 0.908849 0.950925 0.975309 0.912008 \n",
|
|
" -- 6 -- -- 7 -- -- 8 -- -- 9 --\n",
|
|
" 1 -0 0 0.0896964 4.08276E-15\n",
|
|
" 2 1.33506E-15 -3.60646E-15 -1.51213 -6.87142E-14\n",
|
|
" 3 -0.759946 0.656011 -2.25085E-15 -1.25628E-14\n",
|
|
" ... ... ... ...\n",
|
|
" 7 0.836375 -0.602939 2.17188E-15 1.39379E-14\n",
|
|
" 8 -0.523755 -0.608033 -2.87741E-14 0.655571\n",
|
|
" 9 0.400083 0.464461 -3.95033E-14 0.858218\n",
|
|
" \n",
|
|
" \n"
|
|
]
|
|
},
|
|
"execution_count": 25,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let hf = HartreeFock.make ~guess:`Hcore ~max_scf:10 simulation ;;\n",
|
|
"\n",
|
|
"let mo_basis = MOBasis.of_hartree_fock hf"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
" FCI-F12"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"Notations:\n",
|
|
"\n",
|
|
"* $\\langle ij || kl \\rangle = \\int \\phi_i(r_1) \\phi_j(r_2) \\frac{1}{r_{12}} \\phi_k(r1) \\phi_l(r2) $ \n",
|
|
"* $\\left[ ij || kl \\right] = \\int \\phi_i(r_1) \\phi_j(r_2) f_{12} \\phi_k(r1) \\phi_l(r2) $ \n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"## Common functions"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 26,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val f12 : F12factor.t =\n",
|
|
" {F12factor.expo_s = 1.;\n",
|
|
" gaussian =\n",
|
|
" {GaussianOperator.coef_g =\n",
|
|
" [ -0.314400 -0.303700 -0.168100 -0.098110 -0.060240 -0.037260 ];\n",
|
|
" expo_sg =\n",
|
|
" [ 0.220900 1.004000 3.622000 12.160000 45.870000 254.400000 ];\n",
|
|
" expo_sg_inv =\n",
|
|
" [ 4.526935 0.996016 0.276091 0.082237 0.021801 0.003931 ]}}\n"
|
|
]
|
|
},
|
|
"execution_count": 26,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val mo_num : int = 9\n"
|
|
]
|
|
},
|
|
"execution_count": 26,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val pp_spindet : Format.formatter -> Spindeterminant.t -> unit = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 26,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val pp_det : Format.formatter -> Determinant.t -> unit = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 26,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let f12 = Util.of_some @@ Simulation.f12 simulation \n",
|
|
"\n",
|
|
"let mo_num = MOBasis.size mo_basis \n",
|
|
"\n",
|
|
"let pp_spindet = Spindeterminant.pp mo_num\n",
|
|
"\n",
|
|
"let pp_det = Determinant.pp mo_num\n",
|
|
"\n",
|
|
";;\n",
|
|
"\n",
|
|
"#install_printer pp_spindet ;;\n",
|
|
"#install_printer pp_det ;;\n",
|
|
"\n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 27,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val simulation_aux : Simulation.t = <abstr>\n"
|
|
]
|
|
},
|
|
"execution_count": 27,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"name": "stdout",
|
|
"output_type": "stream",
|
|
"text": [
|
|
"66 significant shell pairs computed in 0.050789 seconds\n",
|
|
"1\n",
|
|
"2\n",
|
|
"5\n",
|
|
"6\n",
|
|
"9\n",
|
|
"10\n",
|
|
"11\n",
|
|
"12\n",
|
|
"15\n",
|
|
"18\n",
|
|
"Computed ERIs in 0.889029 seconds\n"
|
|
]
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val aux_basis : MOBasis.t =\n",
|
|
" Eigenvalues: -15.681404 -0.961606 -0.451178 -0.195149 0.040479 \n",
|
|
" -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n",
|
|
" 1 0.995805 -0.228629 -1.04121E-12 -1.20393E-11 -7.74166E-12\n",
|
|
" 2 0.0207488 0.523688 -3.08871E-13 -4.88506E-13 -3.2349E-13\n",
|
|
" 3 2.26649E-12 -2.08563E-12 0.516899 3.82452E-12 0.306901\n",
|
|
" ... ... ... ... ...\n",
|
|
" 22 0 0 0 0 -0\n",
|
|
" 23 0 0 0 0 -0\n",
|
|
" 24 0 0 0 0 -0\n",
|
|
" \n",
|
|
" Eigenvalues: 0.908849 0.950925 0.975309 0.912008 2.032635 \n",
|
|
" -- 6 -- -- 7 -- -- 8 -- -- 9 -- -- 10 --\n",
|
|
" 1 -1.59863E-11 1.67271E-11 0.0896964 8.01274E-12 0\n",
|
|
" 2 7.28187E-13 -1.60327E-12 -1.51213 -2.11029E-13 0\n",
|
|
" 3 -0.759946 0.656011 -6.79771E-13 -6.65308E-12 0\n",
|
|
" ... ... ... ... ...\n",
|
|
" 22 -0 -0 0 0 0\n",
|
|
" 23 -0 -0 0 0 1\n",
|
|
" 24 -0 -0 0 0 0\n",
|
|
" \n",
|
|
" Eigenvalues: 2.209274 2.205946 2.198723 2.627905 18.044176 \n",
|
|
" -- 11 -- -- 12 -- -- 13 -- -- 14 -- -- 15 --\n",
|
|
" 1 4.4959E-10 -2.92245E-09 -6.60522E-10 7.27202 39.53\n",
|
|
" 2 -2.27871E-11 1.81557E-11 8.06971E-11 -19.3218 -84.1067\n",
|
|
" 3 -8.99756 -28.2245 -4.1365 -1.31641E-12 -1.85784E-10\n",
|
|
" ... ... ... ... ...\n",
|
|
" 22 -0 -0 2.75019E-14 0 0\n",
|
|
" 23 -0 -0 0 0 0\n",
|
|
" 24 -3.45546E-14 -7.00504E-14 0 0 0\n",
|
|
" \n",
|
|
" Eigenvalues: 31.400935 31.392955 31.387019 476.102993 2.036553 \n",
|
|
" -- 16 -- -- 17 -- -- 18 -- -- 19 -- -- 20 --\n",
|
|
" 1 -2.50732E-08 -1.36441E-09 1.64713E-08 416.882 -2.63792E-11\n",
|
|
" 2 5.37419E-10 -1.14011E-10 5.52992E-10 -1.46938 4.55954E-13\n",
|
|
" 3 -190.497 18.1424 30.0485 -1.1041E-08 -1.61968E-10\n",
|
|
" ... ... ... ... ...\n",
|
|
" 22 1.51034E-13 2.01121E-13 1.28118E-13 0 -0.128674\n",
|
|
" 23 -0 -0 -0 0 -0\n",
|
|
" 24 -7.82065E-13 -0 -0 0 0.923094\n",
|
|
" \n",
|
|
" Eigenvalues: 2.033307 2.036684 2.036990 \n",
|
|
" -- 21 -- -- 22 -- -- 23 --\n",
|
|
" 1 -5.67082E-11 1.56263E-12 3.6287E-10\n",
|
|
" 2 9.80094E-13 -2.68735E-14 -6.29775E-12\n",
|
|
" 3 -4.74932E-12 1.67489E-13 -0\n",
|
|
" ... ... ...\n",
|
|
" 22 0.986223 -0.103886 -0.00379526\n",
|
|
" 23 0 0 -0\n",
|
|
" 24 -0.383449 0.0293605 0.00152471\n",
|
|
" \n",
|
|
" \n"
|
|
]
|
|
},
|
|
"execution_count": 27,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val aux_num : int = 23\n"
|
|
]
|
|
},
|
|
"execution_count": 27,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let simulation_aux = \n",
|
|
" let charge = Charge.to_int @@ Simulation.charge simulation \n",
|
|
" and multiplicity = Electrons.multiplicity @@ Simulation.electrons simulation\n",
|
|
" and nuclei = Simulation.nuclei simulation\n",
|
|
" in\n",
|
|
" let general_basis = \n",
|
|
" Basis.general_basis @@ Simulation.basis simulation\n",
|
|
" in\n",
|
|
" GeneralBasis.combine [\n",
|
|
" general_basis ; GeneralBasis.read aux_basis_filename\n",
|
|
" ]\n",
|
|
" |> Basis.of_nuclei_and_general_basis nuclei\n",
|
|
" |> Simulation.make ~f12 ~charge ~multiplicity ~nuclei \n",
|
|
"\n",
|
|
"\n",
|
|
"let aux_basis = \n",
|
|
" MOBasis.of_mo_basis simulation_aux mo_basis\n",
|
|
"\n",
|
|
"let aux_num = \n",
|
|
" MOBasis.size aux_basis\n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 28,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"name": "stdout",
|
|
"output_type": "stream",
|
|
"text": [
|
|
"66 significant shell pairs computed in 0.842000 seconds\n",
|
|
"1\n",
|
|
"2\n",
|
|
"5\n",
|
|
"6\n",
|
|
"9\n",
|
|
"10\n",
|
|
"11\n",
|
|
"12\n",
|
|
"15\n",
|
|
"18\n",
|
|
"Computed ERIs in 17.257765 seconds\n"
|
|
]
|
|
},
|
|
{
|
|
"name": "stderr",
|
|
"output_type": "stream",
|
|
"text": [
|
|
"4-idx transformation \n",
|
|
"23 / 23\n",
|
|
"4-idx transformation \n",
|
|
"23 / 23\n"
|
|
]
|
|
}
|
|
],
|
|
"source": [
|
|
"let () = ignore @@ MOBasis.f12_ints aux_basis\n",
|
|
"let () = ignore @@ MOBasis.two_e_ints aux_basis"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"## Integral-based functions"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"\\begin{equation}\n",
|
|
"\\langle I | \\hat{H} | J \\rangle = \\begin{cases}\n",
|
|
"\\sum_i h_{ii} + \\frac{1}{2} \\sum_{ij} \\langle ij || ij \\rangle \\text{ when } |J\\rangle = |I\\rangle \\\\\n",
|
|
"h_{ik} + \\sum_{j} \\langle ij || kj \\rangle \\text{ when } |J\\rangle = \\hat{T}_i^k |I\\rangle \\\\\n",
|
|
"\\langle ij || kl \\rangle \\text{ when } |J\\rangle = \\hat{T}_{ij}^{kl} |I\\rangle \\\\\n",
|
|
"\\end{cases}\n",
|
|
"\\end{equation}\n",
|
|
"\n",
|
|
"\n",
|
|
"\\begin{equation}\n",
|
|
"\\langle I | \\hat{F} | J \\rangle = \\begin{cases}\n",
|
|
"\\sum_i f_{ii} + \\frac{1}{2} \\sum_{ij} \\langle ij || ij \\rangle \\text{ when } |J\\rangle = |I\\rangle \\\\\n",
|
|
"f_{ik} + \\sum_{j} \\langle ij || kj \\rangle \\text{ when } |J\\rangle = \\hat{T}_i^k |I\\rangle \\\\\n",
|
|
"\\langle ij || kl \\rangle \\text{ when } |J\\rangle = \\hat{T}_{ij}^{kl} |I\\rangle \\\\\n",
|
|
"\\end{cases}\n",
|
|
"\\end{equation}"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 29,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val cancel_singles : bool = false\n"
|
|
]
|
|
},
|
|
"execution_count": 29,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val mos_cabs : int list =\n",
|
|
" [10; 11; 12; 13; 14; 15; 16; 17; 18; 19; 20; 21; 22; 23]\n"
|
|
]
|
|
},
|
|
"execution_count": 29,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val mos_abs : int list =\n",
|
|
" [1; 2; 3; 4; 5; 6; 7; 8; 9; 10; 11; 12; 13; 14; 15; 16; 17; 18; 19; 20; 21;\n",
|
|
" 22; 23]\n"
|
|
]
|
|
},
|
|
"execution_count": 29,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val mos_in : int list = [1; 2; 3; 4; 5; 6; 7; 8; 9]\n"
|
|
]
|
|
},
|
|
"execution_count": 29,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val mos_a : Determinant.t -> int list = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 29,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val mos_b : Determinant.t -> int list = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 29,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let cancel_singles = false \n",
|
|
"\n",
|
|
"let mos_cabs = \n",
|
|
" Util.list_range (mo_num+1) aux_num\n",
|
|
" \n",
|
|
"let mos_abs = \n",
|
|
" Util.list_range 1 aux_num\n",
|
|
" \n",
|
|
"let mos_in = \n",
|
|
" Util.list_range 1 mo_num\n",
|
|
"\n",
|
|
"let mos_a k =\n",
|
|
" Determinant.alfa k\n",
|
|
" |> Spindeterminant.to_list\n",
|
|
" \n",
|
|
"let mos_b k =\n",
|
|
" Determinant.beta k\n",
|
|
" |> Spindeterminant.to_list\n",
|
|
" "
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"### H integrals"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 30,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val h_one : int -> int -> '_weak2 -> float = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 30,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val h_two : int -> int -> int -> int -> Spin.t -> Spin.t -> float = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 30,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let h_one =\n",
|
|
" let h = \n",
|
|
" MOBasis.one_e_ints aux_basis\n",
|
|
" in fun i j _ -> h.{i,j}\n",
|
|
" \n",
|
|
"let h_two = \n",
|
|
" let two_e_ints = MOBasis.two_e_ints aux_basis in\n",
|
|
" let h2 i j k l (s:Spin.t) (s':Spin.t) =\n",
|
|
" if s' <> s then\n",
|
|
" ERI.get_phys two_e_ints i j k l\n",
|
|
" else\n",
|
|
" (ERI.get_phys two_e_ints i j k l) -. \n",
|
|
" (ERI.get_phys two_e_ints i j l k)\n",
|
|
" in\n",
|
|
" h2\n",
|
|
"\n",
|
|
" \n",
|
|
" "
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"### F12 integrals"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 31,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val f_two : int -> int -> int -> int -> Spin.t -> Spin.t -> float = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 31,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val f_one : 'a -> 'b -> 'c -> float = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 31,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val f_one : int -> int -> '_weak2 -> float = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 31,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let f_two = \n",
|
|
" let two_e_ints = MOBasis.f12_ints aux_basis in\n",
|
|
" let f2 i j k l (s:Spin.t) (s':Spin.t) =\n",
|
|
" if s' <> s then\n",
|
|
" 0.5 *. F12.get_phys two_e_ints i j k l\n",
|
|
" else\n",
|
|
" 0.5 *. (\n",
|
|
" (F12.get_phys two_e_ints i j k l) -. \n",
|
|
" (F12.get_phys two_e_ints i j l k) )\n",
|
|
" in\n",
|
|
" let f3 i j k l (s:Spin.t) (s':Spin.t) = \n",
|
|
" if (i=k && j<>l) || (j=l && i<>k) then\n",
|
|
" 0.\n",
|
|
" else\n",
|
|
" f2 i j k l s s'\n",
|
|
" in\n",
|
|
" if cancel_singles then f3 else f2\n",
|
|
"\n",
|
|
"let f_one = fun _ _ _ -> 0.\n",
|
|
"\n",
|
|
"(*\n",
|
|
"let f_two = h_two\n",
|
|
"*)\n",
|
|
"\n",
|
|
"let f_one = h_one"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"## Determinant-based functions"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"### Integrals"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 32,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val f12_integrals :\n",
|
|
" 'a ->\n",
|
|
" (int -> int -> '_weak2 -> float) *\n",
|
|
" (int -> int -> int -> int -> Spin.t -> Spin.t -> float) * 'b option = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 32,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val h_ij : MOBasis.t -> CIMatrixElement.De.t -> CIMatrixElement.De.t -> float =\n",
|
|
" <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 32,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val f_ij : 'a -> CIMatrixElement.De.t -> CIMatrixElement.De.t -> float =\n",
|
|
" <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 32,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val hf_ij :\n",
|
|
" MOBasis.t -> CIMatrixElement.De.t -> CIMatrixElement.De.t -> float list =\n",
|
|
" <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 32,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let f12_integrals mo_basis =\n",
|
|
" ( f_one, f_two, None )\n",
|
|
"\n",
|
|
"let h_ij mo_basis ki kj =\n",
|
|
" let integrals =\n",
|
|
" List.map (fun f -> f mo_basis)\n",
|
|
" [ CI.h_integrals ]\n",
|
|
" in\n",
|
|
" CIMatrixElement.make integrals ki kj \n",
|
|
" |> List.hd\n",
|
|
"\n",
|
|
"\n",
|
|
"let f_ij mo_basis ki kj =\n",
|
|
" let integrals =\n",
|
|
" List.map (fun f -> f mo_basis)\n",
|
|
" [ f12_integrals ]\n",
|
|
" in\n",
|
|
" CIMatrixElement.make integrals ki kj \n",
|
|
" |> List.hd \n",
|
|
"\n",
|
|
"\n",
|
|
"let hf_ij mo_basis ki kj =\n",
|
|
" let integrals =\n",
|
|
" List.map (fun f -> f mo_basis)\n",
|
|
" [ CI.h_integrals ; f12_integrals ]\n",
|
|
" in\n",
|
|
" CIMatrixElement.make integrals ki kj\n",
|
|
"\n",
|
|
"\n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"### Determinant space"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 33,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val is_a_double : DeterminantSpace.t -> Determinant.t -> bool = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 33,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let is_a_double det_space =\n",
|
|
" let mo_class = DeterminantSpace.mo_class det_space in\n",
|
|
" let mo_num = Array.length @@ MOClass.mo_class_array mo_class in\n",
|
|
" let m l =\n",
|
|
" List.fold_left (fun accu i ->\n",
|
|
" let j = i-1 in Bitstring.logor accu (Bitstring.shift_left_one mo_num j)\n",
|
|
" ) (Bitstring.zero mo_num) l\n",
|
|
" in\n",
|
|
" let aux_mask = m (MOClass.auxiliary_mos mo_class) in\n",
|
|
" fun k -> \n",
|
|
" let alfa =\n",
|
|
" Determinant.alfa k\n",
|
|
" |> Spindeterminant.bitstring\n",
|
|
" in\n",
|
|
" let beta =\n",
|
|
" Determinant.beta k\n",
|
|
" |> Spindeterminant.bitstring\n",
|
|
" in\n",
|
|
" let a = Bitstring.logand aux_mask alfa\n",
|
|
" and b = Bitstring.logand aux_mask beta\n",
|
|
" in\n",
|
|
" match Bitstring.popcount a + Bitstring.popcount b with\n",
|
|
" | 2 | 1 -> true\n",
|
|
" | 0 | _ -> false\n",
|
|
"\n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 34,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"name": "stdout",
|
|
"output_type": "stream",
|
|
"text": [
|
|
"Number of determinants : 56 28 1568\n"
|
|
]
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val in_space : DeterminantSpace.t = <abstr>\n"
|
|
]
|
|
},
|
|
"execution_count": 34,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"name": "stdout",
|
|
"output_type": "stream",
|
|
"text": [
|
|
"Number of determinants : 1540 231 355740\n"
|
|
]
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val aux_space : DeterminantSpace.t = <abstr>\n"
|
|
]
|
|
},
|
|
"execution_count": 34,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val det_space_in : unit -> Determinant.t Stream.t = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 34,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val det_space_out : unit -> (Determinant.t * Determinant.t) Stream.t = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 34,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let in_space = \n",
|
|
" DeterminantSpace.fci_f12_of_mo_basis aux_basis ~frozen_core mo_num\n",
|
|
" \n",
|
|
"let aux_space = \n",
|
|
" DeterminantSpace.fci_of_mo_basis aux_basis ~frozen_core \n",
|
|
"\n",
|
|
"let det_space_in () =\n",
|
|
" DeterminantSpace.determinant_stream in_space\n",
|
|
"\n",
|
|
"let det_space_out () =\n",
|
|
" let s = \n",
|
|
" DeterminantSpace.determinant_stream aux_space\n",
|
|
" in\n",
|
|
" Stream.from (fun _ ->\n",
|
|
" try\n",
|
|
" let is_a_double = is_a_double in_space in\n",
|
|
" let rec result () =\n",
|
|
" let ki = Stream.next s in\n",
|
|
" if is_a_double ki then\n",
|
|
" Some (ki,ki)\n",
|
|
" else\n",
|
|
" result ()\n",
|
|
" in\n",
|
|
" result ()\n",
|
|
" with Stream.Failure -> None\n",
|
|
" )\n",
|
|
" "
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 35,
|
|
"metadata": {
|
|
"scrolled": false
|
|
},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val ci : CI.t =\n",
|
|
" {CI.e_shift = -54.2419683633284677; det_space = <abstr>; m_H = <lazy>;\n",
|
|
" m_S2 = <lazy>; eigensystem = <lazy>; n_states = 1}\n"
|
|
]
|
|
},
|
|
"execution_count": 35,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"name": "stdout",
|
|
"output_type": "stream",
|
|
"text": [
|
|
" 1 0.0000000000 5.38465905e-01\n",
|
|
" 2 -0.0538262193 1.87217169e-01\n",
|
|
" 3 -0.0657011468 6.52524404e-02\n",
|
|
" 4 -0.0682884307 4.47790537e-02\n",
|
|
" 5 -0.0722202576 2.28670803e-02\n",
|
|
" 6 -0.0732730385 5.26351716e-03\n",
|
|
" 7 -0.0733234182 9.38250052e-04\n",
|
|
" 8 -0.0733249420 2.14671657e-04\n",
|
|
" 0 -0.0733250301 7.26676403e-05\n",
|
|
" 1 -0.0733250395 2.46738965e-05\n",
|
|
" 2 -0.0733250400 1.50948498e-05\n",
|
|
" 3 -0.0733250400 4.00236940e-06\n",
|
|
" 4 -0.0733250400 1.38596264e-06\n"
|
|
]
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val ci_coef : Lacaml.D.Mat.t =\n",
|
|
" \n",
|
|
"\n",
|
|
" -- 1 --\n",
|
|
" 1 0.701258\n",
|
|
" 2 0\n",
|
|
" 3 0\n",
|
|
" ...\n",
|
|
" 1566 0\n",
|
|
" 1567 0\n",
|
|
" 1568 0\n",
|
|
" \n",
|
|
"val ci_energy : Lacaml.D.Vec.t =\n",
|
|
" R1 R2 R3 R5 R6 R7\n",
|
|
" -54.3153 -54.1549 -53.2726 ... -51.7367 -51.4918 -50.3061\n"
|
|
]
|
|
},
|
|
"execution_count": 35,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"name": "stdout",
|
|
"output_type": "stream",
|
|
"text": [
|
|
" 5 -0.0733250400 7.40047633e-07\n",
|
|
"\n"
|
|
]
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"- : unit = ()\n"
|
|
]
|
|
},
|
|
"execution_count": 35,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let ci = CI.make ~n_states:state in_space\n",
|
|
"\n",
|
|
"let ci_coef, ci_energy = Lazy.force ci.eigensystem \n",
|
|
"\n",
|
|
"let _ = print_newline () \n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"Permutation operator $p_{12}$ that generates a new determinant with electrons 1 and 2 swapped."
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "raw",
|
|
"metadata": {},
|
|
"source": [
|
|
"let p12 det_space =\n",
|
|
" let mo_class = DeterminantSpace.mo_class det_space in\n",
|
|
" let mo_num = Array.length @@ MOClass.mo_class_array mo_class in\n",
|
|
" let m l =\n",
|
|
" List.fold_left (fun accu i ->\n",
|
|
" let j = i-1 in Bitstring.logor accu (Bitstring.shift_left_one mo_num j)\n",
|
|
" ) (Bitstring.zero mo_num) l\n",
|
|
" in\n",
|
|
" let aux_mask = m (MOClass.auxiliary_mos mo_class) in\n",
|
|
" let not_aux_mask =\n",
|
|
" Bitstring.(shift_left_one mo_num (mo_num-1) |> minus_one |> logxor aux_mask)\n",
|
|
" in\n",
|
|
" fun k ->\n",
|
|
" let alfa =\n",
|
|
" Determinant.alfa k\n",
|
|
" |> Spindeterminant.bitstring\n",
|
|
" in\n",
|
|
" let beta =\n",
|
|
" Determinant.beta k\n",
|
|
" |> Spindeterminant.bitstring\n",
|
|
" in\n",
|
|
" let a = Bitstring.logand aux_mask alfa\n",
|
|
" and b = Bitstring.logand aux_mask beta\n",
|
|
" in\n",
|
|
" match Bitstring.popcount a, Bitstring.popcount b with\n",
|
|
" | 2, 0 \n",
|
|
" | 0, 2 -> Some (Determinant.negate_phase k)\n",
|
|
" | 1, 1 -> Some (Determinant.of_spindeterminants\n",
|
|
" (Spindeterminant.of_bitstring @@\n",
|
|
" Bitstring.(logor b (logand not_aux_mask alfa)) )\n",
|
|
" (Spindeterminant.of_bitstring @@\n",
|
|
" Bitstring.(logor a (logand not_aux_mask beta))\n",
|
|
" ) )\n",
|
|
" | 1, 0 \n",
|
|
" | 0, 1 -> Some k\n",
|
|
" | _ -> None\n",
|
|
" \n",
|
|
" \n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"## Matrices $\\langle I | H | \\alpha \\rangle$ and $\\langle I | F | \\alpha \\rangle$ "
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 36,
|
|
"metadata": {
|
|
"scrolled": true
|
|
},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val randomize : bool = false\n"
|
|
]
|
|
},
|
|
"execution_count": 36,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val out_list : (Determinant.t * Determinant.t) list =\n",
|
|
" [(phase:+1\n",
|
|
" a:+1 +++------+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++------+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++-+-----+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+-----+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-++-----+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++-----+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++--+----+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+----+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+-+----+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+----+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--++----+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++----+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++---+---+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+---+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+--+---+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+---+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--+-+---+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+---+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +---++---+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++---+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++----+--+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+--+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+---+--+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+--+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--+--+--+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+--+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +---+-+--+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+--+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +----++--+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++--+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++-----+-+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----+-+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+----+-+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----+-+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--+---+-+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---+-+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +---+--+-+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--+-+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +----+-+-+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-+-+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-----++-+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----++-+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++------++------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++------++------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+-----++------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-----++------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--+----++------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+----++------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +---+---++------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+---++------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +----+--++------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+--++------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-----+-++------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+-++------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +------+++------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+++------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +++-------+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-------+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++-+------+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+------+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-++------+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++------+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++--+-----+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+-----+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+-+-----+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+-----+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--++-----+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++-----+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++---+----+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+----+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+--+----+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+----+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--+-+----+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+----+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +---++----+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++----+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++----+---+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+---+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+---+---+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+---+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--+--+---+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+---+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +---+-+---+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+---+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +----++---+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++---+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++-----+--+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----+--+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+----+--+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----+--+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--+---+--+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---+--+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +---+--+--+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--+--+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +----+-+--+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-+--+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-----++--+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----++--+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++------+-+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++------+-+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+-----+-+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-----+-+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--+----+-+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+----+-+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +---+---+-+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+---+-+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +----+--+-+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+--+-+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-----+-+-+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+-+-+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +------++-+-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------++-+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++-------++-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-------++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+------++-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+------++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--+-----++-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-----++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +---+----++-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+----++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +----+---++-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+---++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-----+--++-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+--++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +------+-++-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+-++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-------+++-----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------+++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +++--------+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++--------+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++-+-------+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+-------+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-++-------+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++-------+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++--+------+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+------+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+-+------+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+------+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--++------+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++------+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++---+-----+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+-----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+--+-----+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+-----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--+-+-----+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+-----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +---++-----+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++-----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++----+----+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+---+----+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--+--+----+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +---+-+----+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +----++----+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++-----+---+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----+---+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+----+---+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----+---+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--+---+---+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---+---+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +---+--+---+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--+---+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +----+-+---+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-+---+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-----++---+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----++---+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++------+--+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++------+--+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+-----+--+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-----+--+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--+----+--+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+----+--+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +---+---+--+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+---+--+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +----+--+--+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+--+--+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-----+-+--+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+-+--+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +------++--+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------++--+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 ++-------+-+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-------+-+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-+------+-+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+------+-+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +--+-----+-+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-----+-+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +---+----+-+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+----+-+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +----+---+-+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+---+-+----------------------------------------------------\n",
|
|
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|
|
");\n",
|
|
"(phase:+1\n",
|
|
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|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
",\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+--+-+----------------------------------------------------\n",
|
|
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|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +------+-+-+----------------------------------------------------\n",
|
|
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|
|
",\n",
|
|
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|
|
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|
|
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|
|
");\n",
|
|
"(phase:+1\n",
|
|
" a:+1 +-------++-+----------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
", ...);\n",
|
|
"...]\n"
|
|
]
|
|
},
|
|
"execution_count": 36,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
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"data": {
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|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
|
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|
|
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|
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|
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|
|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
";\n",
|
|
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|
|
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|
|
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|
|
";\n",
|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
";\n",
|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
"a:+1 ++-----++-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----++-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---++-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--++-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-++-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+++-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++++------------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-+-----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-++-----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+++-----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++--+----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+-+----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++-+----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--++----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-++----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+++----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++---+---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+--+---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++--+---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+-+---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+-+---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++-+---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---++---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--++---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-++---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+++---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++----+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+---+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++---+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+--+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+--+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++--+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+-+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+-+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+-+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++-+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----++--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---++--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--++--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-++--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+++--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-----+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+----+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++----+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+---+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+---+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++---+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+--+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+--+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+--+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++--+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+-+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+-+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+-+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+-+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++-+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----++-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----++-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---++-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--++-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-++-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+++-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++++------------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-+-----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-++-----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+++-----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++--+----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+-+----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++-+----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--++----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-++----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+++----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++---+---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+--+---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++--+---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+-+---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+-+---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++-+---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---++---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--++---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-++---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+++---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++----+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+---+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++---+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+--+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+--+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++--+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+-+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+-+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+-+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++-+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----++--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---++--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--++--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-++--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+++--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-----+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+----+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++----+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+---+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+---+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++---+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+--+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+--+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+--+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++--+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+-+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+-+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+-+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+-+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++-+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----++-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----++-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---++-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
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|
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|
|
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|
|
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|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
|
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|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
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|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
";\n",
|
|
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|
|
"a:+1 +++-----+-------------------------------------------------------\n",
|
|
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|
|
";\n",
|
|
"phase:+1\n",
|
|
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|
|
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|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++----+-------------------------------------------------------\n",
|
|
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|
|
";\n",
|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
";\n",
|
|
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|
|
"a:+1 +--++---+-------------------------------------------------------\n",
|
|
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|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+--+-------------------------------------------------------\n",
|
|
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|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+--+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+--+-------------------------------------------------------\n",
|
|
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|
|
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|
|
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|
|
"a:+1 +---++--+-------------------------------------------------------\n",
|
|
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|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+-+-------------------------------------------------------\n",
|
|
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|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+-+-------------------------------------------------------\n",
|
|
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|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+-+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+-+-------------------------------------------------------\n",
|
|
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|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++-+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----++-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----++-------------------------------------------------------\n",
|
|
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|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---++-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--++-------------------------------------------------------\n",
|
|
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|
|
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|
|
"phase:+1\n",
|
|
"a:+1 +----+-++-------------------------------------------------------\n",
|
|
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|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+++-------------------------------------------------------\n",
|
|
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|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++++------------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-+-----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-++-----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+++-----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++--+----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+-+----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++-+----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--++----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-++----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+++----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++---+---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+--+---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++--+---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+-+---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+-+---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++-+---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---++---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--++---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-++---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"...]\n"
|
|
]
|
|
},
|
|
"execution_count": 36,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val det_a : Determinant.t array =\n",
|
|
" [|phase:+1\n",
|
|
" a:+1 +++------+------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+-----+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++-----+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+----+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+----+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++----+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+---+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+---+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+---+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++---+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+--+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+--+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+--+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+--+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++--+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----+-+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----+-+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---+-+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--+-+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-+-+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----++-+------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++------++------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-----++------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+----++------------------------------------------------------\n",
|
|
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|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+---++------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+--++------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+-++------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+++------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-------+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+------+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++------+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+-----+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+-----+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++-----+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+----+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+----+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+----+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++----+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+---+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+---+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+---+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+---+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++---+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----+--+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----+--+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---+--+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--+--+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-+--+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----++--+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++------+-+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-----+-+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+----+-+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+---+-+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+--+-+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+-+-+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------++-+-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-------++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+------++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-----++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+----++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+---++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+--++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+-++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------+++-----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++--------+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+-------+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++-------+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+------+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+------+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++------+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+-----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+-----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+-----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++-----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++----+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----+---+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----+---+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---+---+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--+---+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-+---+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----++---+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++------+--+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-----+--+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+----+--+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+---+--+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+--+--+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+-+--+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------++--+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-------+-+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+------+-+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-----+-+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+----+-+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+---+-+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+--+-+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+-+-+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------++-+----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--------++----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-------++----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+------++----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-----++----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+----++----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+---++----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+--++----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------+-++----------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++---------+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+--------+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++--------+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+-------+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+-------+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++-------+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+------+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+------+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+------+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++------+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+-----+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+-----+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+-----+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+-----+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++-----+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----+----+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----+----+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---+----+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--+----+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-+----+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----++----+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++------+---+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-----+---+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+----+---+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+---+---+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+--+---+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+-+---+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------++---+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-------+--+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+------+--+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-----+--+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+----+--+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+---+--+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+--+--+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+-+--+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------++--+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--------+-+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-------+-+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+------+-+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-----+-+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+----+-+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+---+-+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+--+-+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------+-+-+---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---------++---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--------++---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-------++---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+------++---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-----++---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+----++---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+---++---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------+--++---------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++----------+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+---------+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++---------+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+--------+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+--------+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++--------+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+-------+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+-------+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+-------+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++-------+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+------+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+------+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+------+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+------+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++------+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----+-----+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----+-----+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---+-----+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--+-----+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-+-----+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----++-----+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++------+----+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-----+----+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+----+----+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+---+----+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+--+----+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+-+----+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------++----+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-------+---+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+------+---+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-----+---+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+----+---+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+---+---+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+--+---+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+-+---+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------++---+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--------+--+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-------+--+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+------+--+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-----+--+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+----+--+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+---+--+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+--+--+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------+-+--+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---------+-+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--------+-+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-------+-+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+------+-+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-----+-+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+----+-+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+---+-+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------+--+-+--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----------++--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---------++--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--------++--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-------++--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+------++--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+-----++--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+----++--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------+---++--------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-----------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+----------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++----------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+---------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+---------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++---------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+--------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+--------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+--------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++--------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+-------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+-------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+-------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+-------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++-------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----+------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----+------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---+------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--+------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-+------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----++------+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++------+-----+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-----+-----+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+----+-----+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+---+-----+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+--+-----+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+-+-----+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------++-----+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-------+----+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+------+----+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-----+----+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+----+----+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+---+----+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+--+----+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+-+----+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------++----+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--------+---+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-------+---+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+------+---+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-----+---+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+----+---+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+---+---+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+--+---+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------+-+---+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---------+--+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--------+--+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-------+--+-------------------------------------------------\n",
|
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"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
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"phase:+1\n",
|
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"a:+1 +---+------+--+-------------------------------------------------\n",
|
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"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
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"phase:+1\n",
|
|
"a:+1 +----+-----+--+-------------------------------------------------\n",
|
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"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
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"phase:+1\n",
|
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"a:+1 +-----+----+--+-------------------------------------------------\n",
|
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"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
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"phase:+1\n",
|
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"a:+1 +------+---+--+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------+--+--+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----------+-+-------------------------------------------------\n",
|
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"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---------+-+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--------+-+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-------+-+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+------+-+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+-----+-+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+----+-+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------+---+-+-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----------++-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----------++-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---------++-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--------++-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-------++-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+------++-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +------+-----++-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-------+----++-------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++------------+------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+-----------+------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++-----------+------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+----------+------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+----------+------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++----------+------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+---------+------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+---------+------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+---------+------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++---------+------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+--------+------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"...|]\n"
|
|
]
|
|
},
|
|
"execution_count": 36,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val det_I : Determinant.t array =\n",
|
|
" [|phase:+1\n",
|
|
" a:+1 ++++------------------------------------------------------------\n",
|
|
" b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-+-----------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-++-----------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+++-----------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++--+----------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+-+----------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++-+----------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--++----------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-++----------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+++----------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++---+---------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+--+---------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++--+---------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+-+---------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+-+---------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++-+---------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---++---------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--++---------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-++---------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+++---------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++----+--------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+---+--------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++---+--------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+--+--------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+--+--------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++--+--------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+-+--------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+-+--------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+-+--------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++-+--------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----++--------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---++--------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--++--------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-++--------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+++--------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-----+-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+----+-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++----+-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+---+-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+---+-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++---+-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+--+-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+--+-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+--+-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++--+-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+-+-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+-+-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+-+-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+-+-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++-+-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----++-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----++-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---++-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--++-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-++-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+++-------------------------------------------------------\n",
|
|
"b:+1 +++-------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++++------------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-+-----------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-++-----------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+++-----------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++--+----------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+-+----------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++-+----------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--++----------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-++----------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+++----------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++---+---------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+--+---------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++--+---------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+-+---------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+-+---------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++-+---------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---++---------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--++---------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-++---------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+++---------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++----+--------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+---+--------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++---+--------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+--+--------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+--+--------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++--+--------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+-+--------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+-+--------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+-+--------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++-+--------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----++--------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---++--------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--++--------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-++--------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+++--------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-----+-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+----+-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++----+-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+---+-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+---+-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++---+-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+--+-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+--+-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+--+-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++--+-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+-+-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+-+-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+-+-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+-+-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++-+-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----++-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----++-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---++-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--++-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-++-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+++-------------------------------------------------------\n",
|
|
"b:+1 ++-+------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++++------------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-+-----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-++-----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+++-----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++--+----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+-+----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++-+----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--++----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-++----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+++----------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++---+---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+--+---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++--+---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+-+---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+-+---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++-+---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---++---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--++---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-++---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+++---------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++----+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+---+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++---+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+--+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+--+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++--+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+-+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+-+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+-+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++-+--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----++--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---++--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--++--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-++--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+++--------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-----+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+----+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++----+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+---+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+---+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++---+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+--+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+--+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+--+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++--+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+-+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+-+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+-+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+-+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++-+-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----++-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----++-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---++-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--++-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-++-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+++-------------------------------------------------------\n",
|
|
"b:+1 +-++------------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++++------------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-+-----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-++-----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+++-----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++--+----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+-+----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++-+----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--++----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-++----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+++----------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++---+---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+--+---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++--+---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+-+---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+-+---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++-+---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---++---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--++---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-++---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+++---------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++----+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+---+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++---+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+--+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+--+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++--+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+-+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+-+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+-+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++-+--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----++--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---++--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--++--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-++--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+++--------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-----+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+----+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++----+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+---+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+---+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++---+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+--+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+--+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+--+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++--+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+-+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+-+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+-+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+-+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++-+-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----++-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----++-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---++-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--++-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-++-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+++-------------------------------------------------------\n",
|
|
"b:+1 ++--+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++++------------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-+-----------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-++-----------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+++-----------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++--+----------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+-+----------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++-+----------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--++----------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-++----------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+++----------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++---+---------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+--+---------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++--+---------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+-+---------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+-+---------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++-+---------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---++---------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--++---------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-++---------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+++---------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++----+--------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+---+--------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++---+--------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+--+--------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+--+--------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++--+--------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+-+--------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+-+--------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+-+--------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++-+--------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----++--------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---++--------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--++--------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-++--------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+++--------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-----+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+----+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++----+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+---+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+---+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++---+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---+--+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--+--+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-+--+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---++--+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++----+-+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+---+-+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+--+-+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+-+-+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----++-+-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-----++-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+----++-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+---++-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +---+--++-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +----+-++-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-----+++-------------------------------------------------------\n",
|
|
"b:+1 +-+-+-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++++------------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++-+-----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-++-----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+++-----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++--+----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+-+----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++-+----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--++----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-++----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+++----------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +++---+---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++-+--+---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-++--+---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++--+-+---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+-+-+---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--++-+---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 ++---++---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +-+--++---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"phase:+1\n",
|
|
"a:+1 +--+-++---------------------------------------------------------\n",
|
|
"b:+1 +--++-----------------------------------------------------------\n",
|
|
";\n",
|
|
"...|]\n"
|
|
]
|
|
},
|
|
"execution_count": 36,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let randomize = false\n",
|
|
"\n",
|
|
"let out_list =\n",
|
|
" Util.stream_to_list (det_space_out ())\n",
|
|
" \n",
|
|
"let in_list =\n",
|
|
" Util.stream_to_list (det_space_in ())\n",
|
|
" \n",
|
|
"let det_a = Array.of_list out_list\n",
|
|
" |> Array.map (fun (i,_) -> i)\n",
|
|
"\n",
|
|
"let det_I =\n",
|
|
" if randomize then\n",
|
|
" let n = 123456789 in\n",
|
|
" in_list\n",
|
|
" |> List.map (fun k -> (Random.int n, k))\n",
|
|
" |> List.sort compare\n",
|
|
" |> List.map (fun (_,k) -> k)\n",
|
|
" |> Array.of_list\n",
|
|
" else\n",
|
|
" Array.of_list in_list\n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "raw",
|
|
"metadata": {
|
|
"raw_mimetype": "text/markdown"
|
|
},
|
|
"source": [
|
|
"let m_H_aux, m_F_aux = \n",
|
|
" \n",
|
|
" let rec col_vecs_list accu_H accu_F = function\n",
|
|
" | [] -> \n",
|
|
" List.rev accu_H, \n",
|
|
" List.rev accu_F \n",
|
|
" | (ki, ki') :: rest when ki = ki' ->\n",
|
|
" begin\n",
|
|
" let h, f = \n",
|
|
" List.map (fun kj ->\n",
|
|
" match hf_ij aux_basis kj ki with\n",
|
|
" | [ a ; b ] -> a, b\n",
|
|
" | _ -> assert false ) in_list\n",
|
|
" |> List.split\n",
|
|
" in\n",
|
|
" let h = Vec.of_list h in\n",
|
|
" let f = Vec.of_list f in\n",
|
|
" scal 0.5 f; (* Specific to He singlet *)\n",
|
|
" col_vecs_list (h::accu_H) (f::accu_F) rest\n",
|
|
" end\n",
|
|
" | (ki, ki') :: rest ->\n",
|
|
" begin\n",
|
|
" assert false;\n",
|
|
" end\n",
|
|
" in\n",
|
|
" let h, f = \n",
|
|
" col_vecs_list [] [] out_list\n",
|
|
" in\n",
|
|
" Mat.of_col_vecs_list h,\n",
|
|
" Mat.of_col_vecs_list f"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"Function to generate all intermediate external determinants $|\\alpha \\rangle$ between $|I\\rangle$ and $|J\\rangle$, with a positive phase factor.\n",
|
|
"\n",
|
|
"* `exc` is the degree of excitation between $|I\\rangle$ and $|J\\rangle$\n",
|
|
"* `cabs` is the number of electrons in the CABS\n",
|
|
"* `l` is the degree of excitation between $|I\\rangle$ and $|\\alpha \\rangle$\n",
|
|
"* `r` is the degree of excitation between $|\\alpha \\rangle$ and $|J\\rangle$"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 37,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val generate_alphas :\n",
|
|
" Determinant.t ->\n",
|
|
" Determinant.t -> int -> int -> int -> int -> Determinant.t list = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 37,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val compute_HaaF :\n",
|
|
" CIMatrixElement.De.t ->\n",
|
|
" CIMatrixElement.De.t list -> CIMatrixElement.De.t -> float = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 37,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let generate_alphas ki kj exc cabs l r =\n",
|
|
" (* Check input excitation degree *)\n",
|
|
" let d = Determinant.degree ki kj in\n",
|
|
" if d <> exc then\n",
|
|
" Printf.sprintf \"Invalid excitation degree. Expected %d and found %d.\" exc d\n",
|
|
" |> failwith;\n",
|
|
" \n",
|
|
" (* Generate single excitations *)\n",
|
|
" let all_singles ki =\n",
|
|
" let mos_a, mos_b = Determinant.to_lists ki in\n",
|
|
" [ List.map (fun hole -> \n",
|
|
" List.map (fun particle ->\n",
|
|
" if hole = particle then None else\n",
|
|
" Some (Determinant.single_excitation Spin.Alfa hole particle ki)\n",
|
|
" ) mos_abs\n",
|
|
" ) mos_a\n",
|
|
" ;\n",
|
|
" List.map (fun hole -> \n",
|
|
" List.map (fun particle ->\n",
|
|
" if hole = particle then None else\n",
|
|
" Some (Determinant.single_excitation Spin.Beta hole particle ki)\n",
|
|
" ) mos_abs\n",
|
|
" ) mos_b \n",
|
|
" ]\n",
|
|
" |> List.concat\n",
|
|
" |> List.concat\n",
|
|
" |> Util.list_some\n",
|
|
" |> List.filter (fun x -> Determinant.is_none x = false)\n",
|
|
" |> List.map (fun x -> Determinant.set_phase Phase.Pos x)\n",
|
|
" in\n",
|
|
" \n",
|
|
" (* Generate double excitations *)\n",
|
|
" let all_doubles ki =\n",
|
|
" let mos_a, mos_b = Determinant.to_lists ki in\n",
|
|
" [ List.map (fun hole -> (* Alpha-Alpha *)\n",
|
|
" List.map (fun particle ->\n",
|
|
" List.map (fun hole' -> \n",
|
|
" List.map (fun particle' ->\n",
|
|
" if hole = particle || hole' = particle' then None else\n",
|
|
" if hole' > hole && particle' < particle then\n",
|
|
" Some (Determinant.double_excitation Spin.Alfa hole particle Spin.Alfa hole' particle' ki)\n",
|
|
" else None\n",
|
|
" ) mos_abs\n",
|
|
" ) mos_a \n",
|
|
" ) mos_abs\n",
|
|
" ) mos_a\n",
|
|
" ; \n",
|
|
" List.map (fun hole -> (* Beta-Beta *)\n",
|
|
" List.map (fun particle ->\n",
|
|
" List.map (fun hole' -> \n",
|
|
" List.map (fun particle' ->\n",
|
|
" if hole' > hole && particle' < particle && hole <> particle && hole' <> particle' then\n",
|
|
" Some (Determinant.double_excitation Spin.Beta hole particle Spin.Beta hole' particle' ki)\n",
|
|
" else None\n",
|
|
" ) mos_abs\n",
|
|
" ) mos_b \n",
|
|
" ) mos_abs\n",
|
|
" ) mos_b\n",
|
|
" ;\n",
|
|
" List.map (fun hole -> (* Alpha-Beta *)\n",
|
|
" List.map (fun particle ->\n",
|
|
" List.map (fun hole' -> \n",
|
|
" List.map (fun particle' ->\n",
|
|
" if hole = particle || hole' = particle' then None else\n",
|
|
" Some (Determinant.double_excitation Spin.Alfa hole particle Spin.Beta hole' particle' ki)\n",
|
|
" ) mos_abs\n",
|
|
" ) mos_b \n",
|
|
" ) mos_abs\n",
|
|
" ) mos_a\n",
|
|
" ]\n",
|
|
" |> List.concat\n",
|
|
" |> List.concat\n",
|
|
" |> List.concat\n",
|
|
" |> List.concat\n",
|
|
" |> Util.list_some\n",
|
|
" |> List.filter (fun x -> Determinant.is_none x = false)\n",
|
|
" |> List.map (fun x -> Determinant.set_phase Phase.Pos x)\n",
|
|
" in\n",
|
|
"\n",
|
|
" (* Generate left and right excitations *)\n",
|
|
" let al = \n",
|
|
" match l with\n",
|
|
" | 1 -> all_singles ki\n",
|
|
" | 2 -> all_doubles ki\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" let ar = \n",
|
|
" match r with\n",
|
|
" | 1 -> all_singles kj\n",
|
|
" | 2 -> all_doubles kj\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" \n",
|
|
" let mo_class = DeterminantSpace.mo_class in_space in\n",
|
|
" let m l =\n",
|
|
" List.fold_left (fun accu i ->\n",
|
|
" let j = i-1 in Bitstring.logor accu (Bitstring.shift_left_one mo_num j)\n",
|
|
" ) (Bitstring.zero mo_num) l\n",
|
|
" in\n",
|
|
" let aux_mask = m (MOClass.auxiliary_mos mo_class) in\n",
|
|
" let good_cabs k = \n",
|
|
" let alfa =\n",
|
|
" Determinant.alfa k\n",
|
|
" |> Spindeterminant.bitstring\n",
|
|
" in\n",
|
|
" let beta =\n",
|
|
" Determinant.beta k\n",
|
|
" |> Spindeterminant.bitstring\n",
|
|
" in\n",
|
|
" let a = Bitstring.logand aux_mask alfa\n",
|
|
" and b = Bitstring.logand aux_mask beta\n",
|
|
" in\n",
|
|
" Bitstring.popcount a + Bitstring.popcount b = cabs\n",
|
|
" in\n",
|
|
" let good_lr k =\n",
|
|
" Determinant.degree ki k = l &&\n",
|
|
" Determinant.degree k kj = r \n",
|
|
" in\n",
|
|
"\n",
|
|
"\n",
|
|
" \n",
|
|
" (* Merge lists in a set of unique determinants *)\n",
|
|
" List.concat [ al; ar ]\n",
|
|
" |> List.sort_uniq compare\n",
|
|
" \n",
|
|
" (* Filter out all determinants with incorrect numbers of electrons in the CABS *)\n",
|
|
" |> List.filter good_cabs \n",
|
|
" \n",
|
|
" (* Filter out all determinants with incorrect excitation numbers *)\n",
|
|
" |> List.filter good_lr \n",
|
|
" \n",
|
|
" \n",
|
|
"let compute_HaaF ki alphas kj =\n",
|
|
" List.fold_left (fun accu alpha -> accu\n",
|
|
" +. h_ij aux_basis ki alpha\n",
|
|
" *. f_ij aux_basis alpha kj\n",
|
|
" ) 0. alphas\n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 38,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val check :\n",
|
|
" int ->\n",
|
|
" (CIMatrixElement.De.t -> CIMatrixElement.De.t -> float) ->\n",
|
|
" int -> int -> int -> int -> unit = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 38,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val sum : 'a list -> ('a -> float) -> float = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 38,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let check n integral_value exc cabs lexc rexc =\n",
|
|
" let cpudet, cpuint = ref 0., ref 0. in\n",
|
|
" let det_list =\n",
|
|
" match n with\n",
|
|
" | 0 -> det_I\n",
|
|
" | n -> Array.sub det_I 0 n\n",
|
|
" in\n",
|
|
" let result =\n",
|
|
" Printf.printf \"Checking ... \\n%!\";\n",
|
|
" let percent = ref 0 in\n",
|
|
" let task (i,ki) =\n",
|
|
" (let p = (10 * (i+1))/(Array.length det_list) in\n",
|
|
" if p <> !percent then\n",
|
|
" ( percent := p ; Printf.printf \" - %3d %%\\n%!\" (p*10) ));\n",
|
|
" Array.mapi (fun j kj -> \n",
|
|
" if i > j || Determinant.degree ki kj <> exc then\n",
|
|
" (0,0,0.,0.)\n",
|
|
" else\n",
|
|
" begin\n",
|
|
" let alphas = generate_alphas ki kj exc cabs lexc rexc in\n",
|
|
" let det_value =\n",
|
|
" let t0 = Unix.gettimeofday () in\n",
|
|
" let result = compute_HaaF ki alphas kj in\n",
|
|
" cpudet := !cpudet +. Unix.gettimeofday () -. t0;\n",
|
|
" result\n",
|
|
" in\n",
|
|
" let int_value = \n",
|
|
" let t0 = Unix.gettimeofday () in\n",
|
|
" let result = integral_value ki kj in\n",
|
|
" cpuint := !cpuint +. Unix.gettimeofday () -. t0;\n",
|
|
" result\n",
|
|
" in\n",
|
|
"(* Printf.printf \"%d %d %e %e\\n%!\" i j det_value int_value; *)\n",
|
|
" (i,j,det_value,int_value)\n",
|
|
" end\n",
|
|
" ) det_list\n",
|
|
" in\n",
|
|
" det_list\n",
|
|
" |> Array.mapi (fun i ki -> (i,ki))\n",
|
|
" |> Array.to_list\n",
|
|
" |> Stream.of_list\n",
|
|
" |> Farm.run ~f:task\n",
|
|
" |> Util.stream_to_list\n",
|
|
" |> Array.concat\n",
|
|
" in\n",
|
|
" let i,j,d,v = \n",
|
|
" let rec aux k imax jmax emax dmax vmax = \n",
|
|
" if k = -1 then\n",
|
|
" imax, jmax, dmax, vmax\n",
|
|
" else\n",
|
|
" let i, j, d, v = result.(k) in\n",
|
|
" let e = abs_float (d -. v) in\n",
|
|
" if e >= emax then\n",
|
|
" aux (k-1) i j e d v\n",
|
|
" else\n",
|
|
" aux (k-1) imax jmax emax dmax vmax\n",
|
|
" in\n",
|
|
" aux (Array.length result - 1) 0 0 0. 0. 0.\n",
|
|
" in\n",
|
|
" let error = abs_float (d -. v) in\n",
|
|
" if error < epsilon_float then\n",
|
|
" (*\n",
|
|
" Printf.printf \"OK: %e\\n%!\" error\n",
|
|
" *)\n",
|
|
" Printf.printf \"OK: (%d, %d) | %e %e | %e | cpu : %f %f\\n%!\" i j d v error !cpudet !cpuint\n",
|
|
" else\n",
|
|
" Printf.printf \"Failed: (%d, %d) | %e %e | %e | cpu : %f %f\\n%!\" i j d v error !cpudet !cpuint\n",
|
|
"\n",
|
|
" \n",
|
|
"let sum l f = List.fold_left (fun accu i -> accu +. f i) 0. l"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 39,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val array_3_init :\n",
|
|
" int ->\n",
|
|
" int ->\n",
|
|
" int ->\n",
|
|
" (int -> int -> int -> float) ->\n",
|
|
" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n",
|
|
" <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 39,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val array_4_init :\n",
|
|
" int ->\n",
|
|
" int ->\n",
|
|
" int ->\n",
|
|
" int ->\n",
|
|
" (int -> int -> int -> int -> float) ->\n",
|
|
" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
|
|
" <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 39,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val array_5_init :\n",
|
|
" int ->\n",
|
|
" int ->\n",
|
|
" int ->\n",
|
|
" int ->\n",
|
|
" int ->\n",
|
|
" (int -> int -> int -> int -> int -> float) ->\n",
|
|
" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
|
|
" <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 39,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let array_3_init d1 d2 d3 f =\n",
|
|
" let result = \n",
|
|
" Bigarray.(Array3.create Float64 fortran_layout) d1 d2 d3\n",
|
|
" in\n",
|
|
" for k=1 to d3 do\n",
|
|
" for j=1 to d2 do\n",
|
|
" for i=1 to d1 do\n",
|
|
" result.{i,j,k} <- f i j k\n",
|
|
" done\n",
|
|
" done\n",
|
|
" done;\n",
|
|
" result\n",
|
|
"\n",
|
|
"\n",
|
|
"let array_4_init d1 d2 d3 d4 f =\n",
|
|
" let result = \n",
|
|
" Bigarray.(Genarray.create Float64 fortran_layout) [| d1;d2;d3;d4 |]\n",
|
|
" in\n",
|
|
" for l=1 to d4 do\n",
|
|
" for k=1 to d3 do\n",
|
|
" for j=1 to d2 do\n",
|
|
" for i=1 to d1 do\n",
|
|
" result.{i,j,k,l} <- f i j k l\n",
|
|
" done\n",
|
|
" done\n",
|
|
" done\n",
|
|
" done;\n",
|
|
" result\n",
|
|
"\n",
|
|
"\n",
|
|
"let array_5_init d1 d2 d3 d4 d5 f =\n",
|
|
" let result = \n",
|
|
" Bigarray.(Genarray.create Float64 fortran_layout) [| d1;d2;d3;d4;d5 |]\n",
|
|
" in\n",
|
|
" for m=1 to d5 do\n",
|
|
" for l=1 to d4 do\n",
|
|
" for k=1 to d3 do\n",
|
|
" for j=1 to d2 do\n",
|
|
" for i=1 to d1 do\n",
|
|
" result.{i,j,k,l,m} <- f i j k l m\n",
|
|
" done\n",
|
|
" done\n",
|
|
" done\n",
|
|
" done\n",
|
|
" done;\n",
|
|
" result\n",
|
|
"\n",
|
|
"(* ----- *)"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"******"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"# 1. 0 1 11"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 40,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"image/png": "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"
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},
|
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"metadata": {},
|
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"output_type": "display_data"
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},
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{
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"data": {
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"text/plain": [
|
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"- : Jupyter_notebook.display_id = <abstr>\n"
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|
]
|
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},
|
|
"execution_count": 40,
|
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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 _ = png_image \"0_1_11.png\""
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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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"$i,j$ : orbital indices of MOs occupied in $|I\\rangle$.\n",
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"\n",
|
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"$\\sum_i \\sum_a \\hat{T}_{i}^{a} \\hat{T}_{a}^{i}$\n",
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"\n",
|
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"\\begin{align}\n",
|
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"\\sum_{a} \\sum_{i}\n",
|
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" \\left( h_{ia} +\n",
|
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" \\sum_{j} \\langle i j || a j \\rangle +\n",
|
|
" \\sum_{\\bar{j}} \\langle i \\bar{j} | a \\bar{j} \\rangle \\right) \n",
|
|
" \\left( f_{ai} +\n",
|
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" \\sum_{j} \\left[ a j || i j \\right] + \n",
|
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" \\sum_{\\bar{j}} \\left[ a \\bar{j} | i \\bar{j} \\right] \\right) + \\\\\n",
|
|
"\\sum_{\\bar{a}} \\sum_{\\bar{i}}\n",
|
|
" \\left( h_{ia} +\n",
|
|
" \\sum_{j} \\langle \\bar{i} j | \\bar{a} j \\rangle +\n",
|
|
" \\sum_{\\bar{j}} \\langle \\bar{i} \\bar{j} || \\bar{a} \\bar{j} \\rangle \\right) \n",
|
|
" \\left( f_{ai} +\n",
|
|
" \\sum_{j} \\left[ \\bar{a} j | \\bar{i} j \\right] + \n",
|
|
" \\sum_{\\bar{j}} \\left[ \\bar{a} \\bar{j} || \\bar{i} \\bar{j} \\right] \\right) \n",
|
|
"\\end{align}"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 41,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val integral_value : Determinant.t -> 'a -> float = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 41,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"name": "stdout",
|
|
"output_type": "stream",
|
|
"text": [
|
|
"Checking ... \n",
|
|
" - 10 %\n",
|
|
" - 20 %\n",
|
|
" - 30 %\n",
|
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" - 40 %\n",
|
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" - 50 %\n",
|
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" - 60 %\n",
|
|
" - 70 %\n",
|
|
" - 80 %\n",
|
|
" - 90 %\n",
|
|
" - 100 %\n",
|
|
"Failed: (135, 135) | 2.284769e+00 2.284769e+00 | 1.776357e-15 | cpu : 2.160390 0.491860\n"
|
|
]
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"- : unit = ()\n"
|
|
]
|
|
},
|
|
"execution_count": 41,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let integral_value ki kj = \n",
|
|
" (* Alpha-Beta *)\n",
|
|
" let s, s' = Spin.(Alfa, Beta) in \n",
|
|
" let mos_a, mos_b = mos_a ki, mos_b ki in\n",
|
|
" \n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" sum mos_a (fun i -> \n",
|
|
" (h_one i a s +.\n",
|
|
" sum mos_a (fun j -> h_two i j a j s s ) +.\n",
|
|
" sum mos_b (fun j -> h_two i j a j s s')\n",
|
|
" ) *. \n",
|
|
" (f_one a i s +.\n",
|
|
" sum mos_a (fun j -> f_two a j i j s s ) +.\n",
|
|
" sum mos_b (fun j -> f_two a j i j s s')\n",
|
|
" )\n",
|
|
" )\n",
|
|
" +.\n",
|
|
" sum mos_b (fun i -> \n",
|
|
" (h_one i a s' +.\n",
|
|
" sum mos_b (fun j -> h_two i j a j s' s') +.\n",
|
|
" sum mos_a (fun j -> h_two i j a j s' s )\n",
|
|
" ) *. \n",
|
|
" (f_one a i s' +.\n",
|
|
" sum mos_b (fun j -> f_two a j i j s' s') +.\n",
|
|
" sum mos_a (fun j -> f_two a j i j s' s )\n",
|
|
" )\n",
|
|
" ) \n",
|
|
" ) \n",
|
|
" \n",
|
|
"let _ =\n",
|
|
" check 0 integral_value 0 1 1 1\n",
|
|
" "
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 42,
|
|
"metadata": {
|
|
"scrolled": false
|
|
},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val m_0111_1H_1F : Lacaml.D.vec =\n",
|
|
" R1 R2 R3 R7 R8 R9\n",
|
|
" 1.23163 0.512679 0.379158 ... 1.15717 0.783246 0.94134\n"
|
|
]
|
|
},
|
|
"execution_count": 42,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val m_0111_1H_2Fa : Lacaml.D.mat =\n",
|
|
" \n",
|
|
"\n",
|
|
" -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n",
|
|
" 1 0 9.54805E-05 0.000949414 0.00102124 0.000612123\n",
|
|
" 2 0.0157601 0 0.00387182 0.0040609 0.00288411\n",
|
|
" 3 0.0123451 0.00482411 0 0.00262065 0.00153994\n",
|
|
" ... ... ... ... ...\n",
|
|
" 7 0.0638665 0.0309407 0.0280828 0.0291155 0.0201909\n",
|
|
" 8 0.035099 0.00993291 0.0123105 0.0128627 0.0095454\n",
|
|
" 9 0.0546496 0.0268732 0.0249878 0.0209954 0.02047\n",
|
|
" \n",
|
|
"\n",
|
|
" -- 6 -- -- 7 -- -- 8 -- -- 9 --\n",
|
|
" 1 0.00135039 0.00168769 -2.50132E-05 0.00127857\n",
|
|
" 2 0.00164244 0.00263016 -0.0049468 0.00145336\n",
|
|
" 3 -0.00786828 0.00262225 0.000307787 0.00154154\n",
|
|
" ... ... ... ...\n",
|
|
" 7 0.0210255 0 0.0169901 0.0199928\n",
|
|
" 8 0.0097481 0.0125132 0 0.00919583\n",
|
|
" 9 0.0187406 0.0232584 0.0154703 0\n",
|
|
" \n"
|
|
]
|
|
},
|
|
"execution_count": 42,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val m_0111_1H_2Fb : Lacaml.D.mat =\n",
|
|
" \n",
|
|
"\n",
|
|
" -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n",
|
|
" 1 0.00838947 0.000802512 0.000774268 0.000824527 0.000531664\n",
|
|
" 2 0.0167558 0.00284141 0.00289398 0.00311638 0.00181881\n",
|
|
" 3 0.0138217 0.00142914 0.000717031 0.00205097 0.00097096\n",
|
|
" ... ... ... ... ...\n",
|
|
" 7 0.0672127 0.0297099 0.0280681 0.029107 0.022267\n",
|
|
" 8 0.0361343 0.0135355 0.0127802 0.0133849 0.00974314\n",
|
|
" 9 0.0572555 0.0267995 0.0251558 0.0264006 0.020602\n",
|
|
" \n",
|
|
"\n",
|
|
" -- 6 -- -- 7 -- -- 8 -- -- 9 --\n",
|
|
" 1 0.000838226 0.00108083 0.000590322 0.000787968\n",
|
|
" 2 0.00312393 0.0041991 0.00210452 0.00290152\n",
|
|
" 3 0.00156923 0.00296985 0.000876672 0.00188984\n",
|
|
" ... ... ... ...\n",
|
|
" 7 0.0206994 0.0254055 0.0187116 0.0196605\n",
|
|
" 8 0.00965382 0.0126909 0.00818378 0.00904916\n",
|
|
" 9 0.0183365 0.0228903 0.0168998 0.0166274\n",
|
|
" \n"
|
|
]
|
|
},
|
|
"execution_count": 42,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val m_0111_2Ha_1F : Lacaml.D.mat =\n",
|
|
" \n",
|
|
"\n",
|
|
" -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n",
|
|
" 1 0 0.00346355 -0.00957818 -0.0103791 -0.00586334\n",
|
|
" 2 -0.121634 0 -0.019873 -0.0209946 -0.0141534\n",
|
|
" 3 -0.115395 -0.0247239 0 -0.017339 -0.0100747\n",
|
|
" ... ... ... ... ...\n",
|
|
" 7 -0.405587 -0.140299 -0.129164 -0.134263 -0.0844326\n",
|
|
" 8 -0.207751 -0.0414479 -0.0574012 -0.0601297 -0.0438726\n",
|
|
" 9 -0.335499 -0.120993 -0.113422 -0.0875797 -0.091945\n",
|
|
" \n",
|
|
"\n",
|
|
" -- 6 -- -- 7 -- -- 8 -- -- 9 --\n",
|
|
" 1 -0.0155848 -0.0192997 0.00228062 -0.0147839\n",
|
|
" 2 -0.0112498 -0.0169694 0.0224836 -0.0101282\n",
|
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" 3 0.0322167 -0.0204013 -0.00423111 -0.013137\n",
|
|
" ... ... ... ...\n",
|
|
" 7 -0.106147 0 -0.0844097 -0.101048\n",
|
|
" 8 -0.0490936 -0.0626221 0 -0.0463651\n",
|
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" 9 -0.0928575 -0.114335 -0.0760592 0\n",
|
|
" \n"
|
|
]
|
|
},
|
|
"execution_count": 42,
|
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"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
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"text/plain": [
|
|
"val m_0111_2Hb_1F : Lacaml.D.mat =\n",
|
|
" \n",
|
|
"\n",
|
|
" -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n",
|
|
" 1 -0.267262 -0.0092275 -0.00385375 -0.00417671 -0.00235846\n",
|
|
" 2 -0.165952 -0.0180838 -0.0197588 -0.0214917 -0.0115557\n",
|
|
" 3 -0.149576 -0.0113644 -0.010116 -0.0155245 -0.00736965\n",
|
|
" ... ... ... ... ...\n",
|
|
" 7 -0.487134 -0.140774 -0.13287 -0.138318 -0.111128\n",
|
|
" 8 -0.253633 -0.0687529 -0.0664679 -0.0700869 -0.0486229\n",
|
|
" 9 -0.399565 -0.125537 -0.117439 -0.133629 -0.0946778\n",
|
|
" \n",
|
|
"\n",
|
|
" -- 6 -- -- 7 -- -- 8 -- -- 9 --\n",
|
|
" 1 -0.00636217 -0.00785747 -0.00673128 -0.00603921\n",
|
|
" 2 -0.0272961 -0.0354992 -0.0184917 -0.0255632\n",
|
|
" 3 -0.0207391 -0.0252065 -0.0100414 -0.0170516\n",
|
|
" ... ... ... ...\n",
|
|
" 7 -0.111178 -0.151723 -0.0978176 -0.10573\n",
|
|
" 8 -0.0587109 -0.0765558 -0.0468344 -0.0550919\n",
|
|
" 9 -0.0962035 -0.118965 -0.0866369 -0.0978307\n",
|
|
" \n"
|
|
]
|
|
},
|
|
"execution_count": 42,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val m_0111_2Ha_2Fa :\n",
|
|
" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n",
|
|
" <abstr>\n"
|
|
]
|
|
},
|
|
"execution_count": 42,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val m_0111_2Hb_2Fa :\n",
|
|
" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n",
|
|
" <abstr>\n"
|
|
]
|
|
},
|
|
"execution_count": 42,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val m_0111_2Ha_2Fb :\n",
|
|
" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n",
|
|
" <abstr>\n"
|
|
]
|
|
},
|
|
"execution_count": 42,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val m_0111_2Hb_2Fb :\n",
|
|
" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n",
|
|
" <abstr>\n"
|
|
]
|
|
},
|
|
"execution_count": 42,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val integral_value : Determinant.t -> 'a -> float = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 42,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"name": "stdout",
|
|
"output_type": "stream",
|
|
"text": [
|
|
"Checking ... \n",
|
|
" - 10 %\n",
|
|
" - 20 %\n",
|
|
" - 30 %\n",
|
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" - 40 %\n",
|
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" - 50 %\n",
|
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" - 60 %\n",
|
|
" - 70 %\n",
|
|
" - 80 %\n",
|
|
" - 90 %\n",
|
|
" - 100 %\n",
|
|
"Failed: (225, 225) | 2.333780e+00 2.333780e+00 | 1.776357e-15 | cpu : 2.156856 0.039502\n"
|
|
]
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"- : unit = ()\n"
|
|
]
|
|
},
|
|
"execution_count": 42,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let m_0111_1H_1F = \n",
|
|
" Vec.init mo_num (fun i -> \n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_one i a Spin.Alfa *. f_one a i Spin.Alfa ))\n",
|
|
"\n",
|
|
" \n",
|
|
"let m_0111_1H_2Fa = \n",
|
|
" Mat.init_cols mo_num mo_num (fun i j -> sum mos_cabs (fun a ->\n",
|
|
" h_one i a Spin.Alfa *. f_two a j i j Spin.Alfa Spin.Alfa ))\n",
|
|
"\n",
|
|
" \n",
|
|
"let m_0111_1H_2Fb = \n",
|
|
" Mat.init_cols mo_num mo_num (fun i j -> sum mos_cabs (fun a ->\n",
|
|
" h_one i a Spin.Alfa *. f_two a j i j Spin.Alfa Spin.Beta ))\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_0111_2Ha_1F = \n",
|
|
" Mat.init_cols mo_num mo_num (fun i j -> sum mos_cabs (fun a ->\n",
|
|
" h_two i j a j Spin.Alfa Spin.Alfa *. f_one a i Spin.Alfa ))\n",
|
|
"\n",
|
|
" \n",
|
|
"let m_0111_2Hb_1F = \n",
|
|
" Mat.init_cols mo_num mo_num (fun i j -> sum mos_cabs (fun a ->\n",
|
|
" h_two i j a j Spin.Alfa Spin.Beta *. f_one a i Spin.Alfa ))\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_0111_2Ha_2Fa =\n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a j Spin.Alfa Spin.Alfa *.\n",
|
|
" f_two a k i k Spin.Alfa Spin.Alfa \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_0111_2Hb_2Fa =\n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a j Spin.Alfa Spin.Beta *.\n",
|
|
" f_two a k i k Spin.Alfa Spin.Alfa \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_0111_2Ha_2Fb =\n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a j Spin.Alfa Spin.Alfa *.\n",
|
|
" f_two a k i k Spin.Alfa Spin.Beta \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_0111_2Hb_2Fb =\n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a j Spin.Alfa Spin.Beta *.\n",
|
|
" f_two a k i k Spin.Alfa Spin.Beta \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"\n",
|
|
"\n",
|
|
"let integral_value ki kj = \n",
|
|
"\n",
|
|
" let mos_a, mos_b = mos_a ki, mos_b ki in\n",
|
|
" \n",
|
|
" sum mos_a (fun i ->\n",
|
|
" m_0111_1H_1F.{i} +. \n",
|
|
" sum mos_a (fun j ->\n",
|
|
" m_0111_2Ha_1F.{i,j} +.\n",
|
|
" m_0111_1H_2Fa.{i,j} +.\n",
|
|
" sum mos_a (fun k -> m_0111_2Ha_2Fa.{i,j,k}) +.\n",
|
|
" sum mos_b (fun k -> m_0111_2Ha_2Fb.{i,j,k})\n",
|
|
" ) +.\n",
|
|
" sum mos_b (fun j ->\n",
|
|
" m_0111_2Hb_1F.{i,j} +.\n",
|
|
" m_0111_1H_2Fb.{i,j} +.\n",
|
|
" sum mos_a (fun k -> m_0111_2Hb_2Fa.{i,j,k}) +.\n",
|
|
" sum mos_b (fun k -> m_0111_2Hb_2Fb.{i,j,k})\n",
|
|
" )\n",
|
|
" )\n",
|
|
" +.\n",
|
|
" sum mos_b (fun i ->\n",
|
|
" m_0111_1H_1F.{i} +. \n",
|
|
" sum mos_b (fun j ->\n",
|
|
" m_0111_2Ha_1F.{i,j} +.\n",
|
|
" m_0111_1H_2Fa.{i,j} +.\n",
|
|
" sum mos_b (fun k -> m_0111_2Ha_2Fa.{i,j,k}) +.\n",
|
|
" sum mos_a (fun k -> m_0111_2Ha_2Fb.{i,j,k})\n",
|
|
" ) +.\n",
|
|
" sum mos_a (fun j ->\n",
|
|
" m_0111_2Hb_1F.{i,j} +.\n",
|
|
" m_0111_1H_2Fb.{i,j} +.\n",
|
|
" sum mos_b (fun k -> m_0111_2Hb_2Fa.{i,j,k}) +.\n",
|
|
" sum mos_a (fun k -> m_0111_2Hb_2Fb.{i,j,k})\n",
|
|
" )\n",
|
|
" )\n",
|
|
" \n",
|
|
"let _ =\n",
|
|
" check 0 integral_value 0 1 1 1\n",
|
|
" "
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"# 2. 0 1 22"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 43,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"image/png": "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"
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},
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"metadata": {},
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"output_type": "display_data"
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},
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{
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"data": {
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"text/plain": [
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"- : Jupyter_notebook.display_id = <abstr>\n"
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|
]
|
|
},
|
|
"execution_count": 43,
|
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"metadata": {},
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"output_type": "execute_result"
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}
|
|
],
|
|
"source": [
|
|
"let _ = png_image \"0_1_22.png\""
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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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"$i,j$ : orbital indices of MOs occupied in $|I\\rangle$.\n",
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"\n",
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"$k$ : orbital indices of MOs unoccupied in $|I\\rangle$.\n",
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"\n",
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"$\\sum_i \\sum_a \\sum_j \\sum_k \\hat{T}_{ij}^{ak} \\hat{T}_{ak}^{ij}$\n",
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"\n",
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"\n",
|
|
"\\begin{align}\n",
|
|
"\\sum_{a} \\sum_{k} \\sum_{i} \\sum_{j<i}\n",
|
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" \\langle i j || a k \\rangle \n",
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" \\left[ a k || i j \\right] + \n",
|
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"\\sum_{a} \\sum_{\\bar{k}} \\sum_{i} \\sum_{\\bar{j}}\n",
|
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" \\langle i \\bar{j} | a \\bar{k} \\rangle \n",
|
|
" \\left[ a \\bar{k} | i \\bar{j} \\right] + \\\\\n",
|
|
"\\sum_{\\bar{a}} \\sum_{k} \\sum_{\\bar{i}} \\sum_{j}\n",
|
|
" \\langle \\bar{i} j | \\bar{a} k \\rangle \n",
|
|
" \\left[ \\bar{a} k | \\bar{i} j \\right] + \n",
|
|
"\\sum_{\\bar{a}} \\sum_{\\bar{k}} \\sum_{\\bar{i}} \\sum_{\\bar{j}<\\bar{i}}\n",
|
|
" \\langle \\bar{i} \\bar{j} || \\bar{a} \\bar{k} \\rangle \n",
|
|
" \\left[ \\bar{a} \\bar{k} || \\bar{i} \\bar{j} \\right] \n",
|
|
"\\end{align}"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 44,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val integral_value : Determinant.t -> Determinant.t -> float = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 44,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"name": "stdout",
|
|
"output_type": "stream",
|
|
"text": [
|
|
"Checking ... \n",
|
|
" - 10 %\n",
|
|
" - 20 %\n",
|
|
" - 30 %\n",
|
|
" - 40 %\n",
|
|
" - 50 %\n",
|
|
" - 60 %\n",
|
|
" - 70 %\n",
|
|
" - 80 %\n",
|
|
" - 90 %\n",
|
|
" - 100 %\n",
|
|
"OK: (22, 22) | -3.896807e-02 -3.896807e-02 | 6.245005e-17 | cpu : 2.708850 0.154509\n"
|
|
]
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"- : unit = ()\n"
|
|
]
|
|
},
|
|
"execution_count": 44,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let integral_value ki kj = \n",
|
|
" (* mos unoccupied in both I and J *)\n",
|
|
" let mos_virt_a, mos_virt_b = \n",
|
|
" Array.init mo_num (fun i -> Some (i+1)) , \n",
|
|
" Array.init mo_num (fun i -> Some (i+1)) \n",
|
|
" in\n",
|
|
" List.iter (fun i -> mos_virt_a.(i-1) <- None) (mos_a ki);\n",
|
|
" List.iter (fun i -> mos_virt_a.(i-1) <- None) (mos_a kj);\n",
|
|
" List.iter (fun i -> mos_virt_b.(i-1) <- None) (mos_b ki);\n",
|
|
" List.iter (fun i -> mos_virt_b.(i-1) <- None) (mos_b kj);\n",
|
|
" \n",
|
|
" let mos_virt_a, mos_virt_b = \n",
|
|
" Array.to_list mos_virt_a |> Util.list_some,\n",
|
|
" Array.to_list mos_virt_b |> Util.list_some\n",
|
|
" in\n",
|
|
" \n",
|
|
" (* Alpha-Beta *)\n",
|
|
" let s, s' = Spin.(Alfa, Beta) in\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" sum (mos_b ki) (fun j -> \n",
|
|
" sum (mos_a ki) (fun i -> \n",
|
|
" sum mos_virt_b (fun k -> \n",
|
|
" h_two i j a k s s' *. f_two a k i j s s'\n",
|
|
" )))\n",
|
|
" +.\n",
|
|
" sum (mos_a ki) (fun j -> \n",
|
|
" sum (mos_b ki) (fun i -> \n",
|
|
" sum mos_virt_a (fun k -> \n",
|
|
" h_two i j a k s s' *. f_two a k i j s s'\n",
|
|
" )))) \n",
|
|
" +.\n",
|
|
" (* Alpha-Alpha / Beta-Beta *)\n",
|
|
" List.fold_left (fun accu (mos_virt,mos,s) -> \n",
|
|
" let s' = s in accu +.\n",
|
|
" sum mos (fun j -> \n",
|
|
" sum mos (fun i -> if i < j then 0. else\n",
|
|
" sum mos_virt (fun k -> \n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" h_two i j a k s s' *. f_two a k i j s s'\n",
|
|
" )))) \n",
|
|
" ) 0. [ (mos_virt_a,mos_a ki,Spin.Alfa) ; (mos_virt_b,mos_b ki,Spin.Beta)]\n",
|
|
" \n",
|
|
"let _ =\n",
|
|
" check 100 integral_value 0 1 2 2\n",
|
|
" "
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 46,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val m_0122_Haa :\n",
|
|
" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n",
|
|
" <abstr>\n"
|
|
]
|
|
},
|
|
"execution_count": 46,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val m_0122_Hab :\n",
|
|
" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n",
|
|
" <abstr>\n"
|
|
]
|
|
},
|
|
"execution_count": 46,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val integral_value : Determinant.t -> Determinant.t -> float = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 46,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"name": "stdout",
|
|
"output_type": "stream",
|
|
"text": [
|
|
"Checking ... \n",
|
|
" - 10 %\n",
|
|
" - 20 %\n",
|
|
" - 30 %\n",
|
|
" - 40 %\n",
|
|
" - 50 %\n",
|
|
" - 60 %\n",
|
|
" - 70 %\n",
|
|
" - 80 %\n",
|
|
" - 90 %\n",
|
|
" - 100 %\n",
|
|
"OK: (22, 22) | -3.896807e-02 -3.896807e-02 | 6.938894e-17 | cpu : 2.688957 0.003098\n"
|
|
]
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"- : unit = ()\n"
|
|
]
|
|
},
|
|
"execution_count": 46,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let m_0122_Haa = \n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a k Spin.Alfa Spin.Alfa *. f_two a k i j Spin.Alfa Spin.Alfa\n",
|
|
" ) )\n",
|
|
" \n",
|
|
"let m_0122_Hab = \n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a k Spin.Alfa Spin.Beta *. f_two a k i j Spin.Alfa Spin.Beta\n",
|
|
" ) )\n",
|
|
"\n",
|
|
"\n",
|
|
"let integral_value ki kj = \n",
|
|
" (* mos unoccupied in both I and J *)\n",
|
|
" let mos_virt_a, mos_virt_b = \n",
|
|
" Array.init mo_num (fun i -> Some (i+1)) , \n",
|
|
" Array.init mo_num (fun i -> Some (i+1)) \n",
|
|
" in\n",
|
|
" List.iter (fun i -> mos_virt_a.(i-1) <- None) (mos_a ki);\n",
|
|
" List.iter (fun i -> mos_virt_a.(i-1) <- None) (mos_a kj);\n",
|
|
" List.iter (fun i -> mos_virt_b.(i-1) <- None) (mos_b ki);\n",
|
|
" List.iter (fun i -> mos_virt_b.(i-1) <- None) (mos_b kj);\n",
|
|
" \n",
|
|
" let mos_virt_a, mos_virt_b = \n",
|
|
" Array.to_list mos_virt_a |> Util.list_some,\n",
|
|
" Array.to_list mos_virt_b |> Util.list_some\n",
|
|
" in\n",
|
|
" \n",
|
|
" let result = \n",
|
|
" sum (mos_a ki) (fun i -> \n",
|
|
" sum (mos_b ki) (fun j -> \n",
|
|
" sum mos_virt_b (fun k -> m_0122_Hab.{i,j,k} )))\n",
|
|
" +.\n",
|
|
" sum (mos_b ki) (fun i -> \n",
|
|
" sum (mos_a ki) (fun j -> \n",
|
|
" sum mos_virt_a (fun k -> m_0122_Hab.{i,j,k} )))\n",
|
|
" +.\n",
|
|
" (* Alpha-Alpha / Beta-Beta *)\n",
|
|
" List.fold_left (fun accu (mos_virt,mos) -> \n",
|
|
" accu +.\n",
|
|
" sum mos (fun j -> \n",
|
|
" sum mos (fun i -> if i <= j then 0. else\n",
|
|
" sum mos_virt (fun k -> m_0122_Haa.{i,j,k} )))\n",
|
|
" ) 0. [ (mos_virt_a,mos_a ki) ; (mos_virt_b,mos_b ki)]\n",
|
|
" in \n",
|
|
" result\n",
|
|
" \n",
|
|
"let _ =\n",
|
|
" check 100 integral_value 0 1 2 2\n",
|
|
" "
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"# 3. 0 2 22"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 47,
|
|
"metadata": {
|
|
"scrolled": true
|
|
},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"image/png": "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"
|
|
},
|
|
"metadata": {},
|
|
"output_type": "display_data"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"- : Jupyter_notebook.display_id = <abstr>\n"
|
|
]
|
|
},
|
|
"execution_count": 47,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let _ = png_image \"0_2_22.png\""
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"$i,j$ : orbital indices of MOs occupied in $|I\\rangle$.\n",
|
|
"\n",
|
|
"$\\sum_i \\sum_a \\sum_j \\sum_b \\hat{T}_{ij}^{ab} \\hat{T}_{ab}^{ij}$\n",
|
|
"\n",
|
|
"\\begin{align}\n",
|
|
"\\sum_{a} \\sum_{b>a} \\sum_{i} \\sum_{j<i}\n",
|
|
" \\langle i j || a b \\rangle \n",
|
|
" \\left[ a b || i j \\right] + \n",
|
|
"\\sum_{a} \\sum_{\\bar{b}} \\sum_{i} \\sum_{\\bar{j}}\n",
|
|
" \\langle i \\bar{j} | a \\bar{b} \\rangle \n",
|
|
" \\left[ a \\bar{b} | i \\bar{j} \\right] + \\\\\n",
|
|
"\\sum_{\\bar{a}} \\sum_{b} \\sum_{\\bar{i}} \\sum_{j}\n",
|
|
" \\langle \\bar{i} j | \\bar{a} b \\rangle \n",
|
|
" \\left[ \\bar{a} b | \\bar{i} j \\right] + \n",
|
|
"\\sum_{\\bar{a}} \\sum_{\\bar{b}>\\bar{a}} \\sum_{\\bar{i}} \\sum_{\\bar{j}<\\bar{i}}\n",
|
|
" \\langle \\bar{i} \\bar{j} || \\bar{a} \\bar{b} \\rangle \n",
|
|
" \\left[ \\bar{a} \\bar{b} || \\bar{i} \\bar{j} \\right] \n",
|
|
"\\end{align}"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 48,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val integral_value : Determinant.t -> 'a -> float = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 48,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"name": "stdout",
|
|
"output_type": "stream",
|
|
"text": [
|
|
"Checking ... \n",
|
|
" - 10 %\n",
|
|
" - 20 %\n",
|
|
" - 30 %\n",
|
|
" - 40 %\n",
|
|
" - 50 %\n",
|
|
" - 60 %\n",
|
|
" - 70 %\n",
|
|
" - 80 %\n",
|
|
" - 90 %\n",
|
|
" - 100 %\n",
|
|
"OK: (95, 95) | -1.697991e-02 -1.697991e-02 | 2.775558e-17 | cpu : 3.329183 0.257722\n"
|
|
]
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"- : unit = ()\n"
|
|
]
|
|
},
|
|
"execution_count": 48,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let integral_value ki kj = \n",
|
|
" (* Alpha-Beta *)\n",
|
|
" let s, s' = Spin.(Alfa, Beta) in\n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" sum mos_cabs (fun b -> \n",
|
|
" sum (mos_a ki) (fun i -> \n",
|
|
" sum (mos_b ki) (fun j -> \n",
|
|
" h_two i j a b s s' *. f_two a b i j s s'\n",
|
|
" ))))\n",
|
|
" +.\n",
|
|
" (* Alpha-Alpha / Beta-Beta *)\n",
|
|
" List.fold_left (fun accu (mos,s) -> \n",
|
|
" let s' = s in accu +.\n",
|
|
" sum mos_cabs (fun b -> \n",
|
|
" sum mos_cabs (fun a -> if b > a then 0. else\n",
|
|
" sum mos (fun j -> \n",
|
|
" sum mos (fun i -> if i < j then 0. else\n",
|
|
" h_two i j a b s s' *. f_two a b i j s s'\n",
|
|
" ))))\n",
|
|
" ) 0. [ (mos_a ki,Spin.Alfa) ; (mos_b ki,Spin.Beta)]\n",
|
|
" \n",
|
|
"let _ =\n",
|
|
" check 100 integral_value 0 2 2 2\n",
|
|
" "
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 49,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val m_0222_Haa : Lacaml.D.mat =\n",
|
|
" \n",
|
|
"\n",
|
|
" -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n",
|
|
" 1 0 -1.0063E-05 -0.000334496 -0.000347188 -0.000267608\n",
|
|
" 2 -1.0063E-05 0 -0.00016695 -0.000173345 -0.000134367\n",
|
|
" 3 -0.000334496 -0.00016695 0 -0.00370788 -0.00334839\n",
|
|
" ... ... ... ... ...\n",
|
|
" 7 -0.000232416 -0.000151236 -0.000542986 -0.000572891 -2.9266E-05\n",
|
|
" 8 -4.11752E-05 -3.98219E-05 -0.000454591 -0.00047264 -0.000369248\n",
|
|
" 9 -0.000152836 -0.000112257 -0.000183496 -2.9266E-05 -0.000103812\n",
|
|
" \n",
|
|
"\n",
|
|
" -- 6 -- -- 7 -- -- 8 -- -- 9 --\n",
|
|
" 1 -0.000165528 -0.000232416 -4.11752E-05 -0.000152836\n",
|
|
" 2 -0.000118652 -0.000151236 -3.98219E-05 -0.000112257\n",
|
|
" 3 -2.9266E-05 -0.000542986 -0.000454591 -0.000183496\n",
|
|
" ... ... ... ...\n",
|
|
" 7 -0.00083789 0 -0.000621663 -0.000807984\n",
|
|
" 8 -0.00053632 -0.000621663 0 -0.000518271\n",
|
|
" 9 -0.000728301 -0.000807984 -0.000518271 0\n",
|
|
" \n"
|
|
]
|
|
},
|
|
"execution_count": 49,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val m_0222_Hab : Lacaml.D.mat =\n",
|
|
" \n",
|
|
"\n",
|
|
" -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n",
|
|
" 1 -0.0026356 -8.37274E-05 -0.000318312 -0.000329372 -0.000258412\n",
|
|
" 2 -8.37274E-05 -0.00329888 -0.00055028 -0.00055898 -0.000498185\n",
|
|
" 3 -0.000318312 -0.00055028 -0.00651939 -0.00351919 -0.00318906\n",
|
|
" ... ... ... ... ...\n",
|
|
" 7 -0.000177876 -0.000280993 -0.000526737 -0.000561143 -0.000637823\n",
|
|
" 8 -7.32564E-05 -0.000232089 -0.00062993 -0.000653508 -0.000521154\n",
|
|
" 9 -0.000106915 -0.000220198 -0.000196607 -0.000319215 -0.000105067\n",
|
|
" \n",
|
|
"\n",
|
|
" -- 6 -- -- 7 -- -- 8 -- -- 9 --\n",
|
|
" 1 -0.000117975 -0.000177876 -7.32564E-05 -0.000106915\n",
|
|
" 2 -0.000228899 -0.000280993 -0.000232089 -0.000220198\n",
|
|
" 3 -0.000355709 -0.000526737 -0.00062993 -0.000196607\n",
|
|
" ... ... ... ...\n",
|
|
" 7 -0.00104342 -0.00180231 -0.000934604 -0.00100902\n",
|
|
" 8 -0.000825828 -0.000934604 -0.000964699 -0.00080225\n",
|
|
" 9 -0.000917478 -0.00100902 -0.00080225 -0.00135053\n",
|
|
" \n"
|
|
]
|
|
},
|
|
"execution_count": 49,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val integral_value : Determinant.t -> 'a -> float = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 49,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"name": "stdout",
|
|
"output_type": "stream",
|
|
"text": [
|
|
"Checking ... \n",
|
|
" - 10 %\n",
|
|
" - 20 %\n",
|
|
" - 30 %\n",
|
|
" - 40 %\n",
|
|
" - 50 %\n",
|
|
" - 60 %\n",
|
|
" - 70 %\n",
|
|
" - 80 %\n",
|
|
" - 90 %\n",
|
|
" - 100 %\n",
|
|
"OK: (58, 58) | -2.336186e-02 -2.336186e-02 | 3.122502e-17 | cpu : 3.329266 0.000941\n"
|
|
]
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"- : unit = ()\n"
|
|
]
|
|
},
|
|
"execution_count": 49,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let m_0222_Haa = \n",
|
|
" Mat.init_cols mo_num mo_num (fun i j ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" sum mos_cabs (fun b -> if b >= a then 0. else\n",
|
|
" h_two i j a b Spin.Alfa Spin.Alfa *. f_two a b i j Spin.Alfa Spin.Alfa\n",
|
|
" ) )\n",
|
|
" )\n",
|
|
" \n",
|
|
"let m_0222_Hab = \n",
|
|
" Mat.init_cols mo_num mo_num (fun i j ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" sum mos_cabs (fun b ->\n",
|
|
" h_two i j a b Spin.Alfa Spin.Beta *. f_two a b i j Spin.Alfa Spin.Beta\n",
|
|
" ) )\n",
|
|
" )\n",
|
|
" \n",
|
|
"let integral_value ki kj = \n",
|
|
" (* Alpha-Beta *)\n",
|
|
" sum (mos_a ki) (fun i -> \n",
|
|
" sum (mos_b ki) (fun j -> \n",
|
|
" m_0222_Hab.{i,j} \n",
|
|
" ))\n",
|
|
" +.\n",
|
|
" (* Alpha-Alpha / Beta-Beta *)\n",
|
|
" List.fold_left (fun accu (mos) -> \n",
|
|
" accu +.\n",
|
|
" sum mos (fun j -> \n",
|
|
" sum mos (fun i -> if i < j then 0. else\n",
|
|
" m_0222_Haa.{i,j} \n",
|
|
" ))\n",
|
|
" ) 0. [ (mos_a ki) ; (mos_b ki)]\n",
|
|
" \n",
|
|
"let _ =\n",
|
|
" check 100 integral_value 0 2 2 2\n",
|
|
" "
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"# 4. 1 1 11"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 50,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"image/png": "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"
|
|
},
|
|
"metadata": {},
|
|
"output_type": "display_data"
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"- : Jupyter_notebook.display_id = <abstr>\n"
|
|
]
|
|
},
|
|
"execution_count": 50,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let _ = png_image \"1_1_11.png\""
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"$|J\\rangle = \\hat{T}_{i}^{k}|I\\rangle$\n",
|
|
"\n",
|
|
"$j$ : orbital indices of MOs occupied both in $|I\\rangle$ and $|J\\rangle$.\n",
|
|
"\n",
|
|
"$\\sum_a \\hat{T}_{i}^{a} \\hat{T}_{a}^{k}$\n",
|
|
"\n",
|
|
"\\begin{align}\n",
|
|
" \\sum_{a} \n",
|
|
" \\left( h_{ia} +\\sum_{j} \\langle i j || a j \\rangle +\n",
|
|
" \\sum_{\\bar{j}} \\langle i \\bar{j} | a \\bar{j} \\rangle \\right)\n",
|
|
" \\left( f_{ak} +\\sum_{j} \\left[ a j || k j \\right] + \n",
|
|
" \\sum_{\\bar{j}} \\left[ a \\bar{j} | k \\bar{j} \\right]\\right) \\\\\n",
|
|
"\\end{align}"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": 51,
|
|
"metadata": {},
|
|
"outputs": [
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"val integral_value : Determinant.t -> Determinant.t -> float = <fun>\n"
|
|
]
|
|
},
|
|
"execution_count": 51,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
},
|
|
{
|
|
"name": "stdout",
|
|
"output_type": "stream",
|
|
"text": [
|
|
"Checking ... \n",
|
|
" - 10 %\n",
|
|
" - 20 %\n",
|
|
" - 30 %\n",
|
|
" - 40 %\n",
|
|
" - 50 %\n",
|
|
" - 60 %\n",
|
|
" - 70 %\n",
|
|
" - 80 %\n",
|
|
" - 90 %\n",
|
|
" - 100 %\n",
|
|
"OK: (0, 0) | 0.000000e+00 0.000000e+00 | 0.000000e+00 | cpu : 4.151429 1.045428\n"
|
|
]
|
|
},
|
|
{
|
|
"data": {
|
|
"text/plain": [
|
|
"- : unit = ()\n"
|
|
]
|
|
},
|
|
"execution_count": 51,
|
|
"metadata": {},
|
|
"output_type": "execute_result"
|
|
}
|
|
],
|
|
"source": [
|
|
"let integral_value ki kj = \n",
|
|
" let i, k, s, phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Single (phase, { hole ; particle ; spin })) ->\n",
|
|
" hole, particle, spin, phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
"\n",
|
|
" let mos_i, mos_i' =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_a ki, mos_b ki\n",
|
|
" | Spin.Beta -> mos_b ki, mos_a ki\n",
|
|
" in\n",
|
|
" let mos_j, mos_j' =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_a kj, mos_b kj\n",
|
|
" | Spin.Beta -> mos_b kj, mos_a kj\n",
|
|
" in\n",
|
|
"\n",
|
|
" let result = \n",
|
|
" let s' = Spin.other s in\n",
|
|
" \n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" (h_one i a s +. \n",
|
|
" sum mos_i (fun j -> h_two i j a j s s ) +.\n",
|
|
" sum mos_i' (fun j -> h_two i j a j s s') ) *.\n",
|
|
" (f_one a k s +. \n",
|
|
" sum mos_j (fun j -> f_two a j k j s s ) +.\n",
|
|
" sum mos_j' (fun j -> f_two a j k j s s') ) \n",
|
|
" )\n",
|
|
" in\n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
" \n",
|
|
"\n",
|
|
"let _ = check 0 integral_value 1 1 1 1"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let ki = det_I.(77)\n",
|
|
"let kj = det_I.(83)\n",
|
|
"\n",
|
|
"let _ = integral_value ki kj"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {
|
|
"scrolled": false
|
|
},
|
|
"outputs": [],
|
|
"source": [
|
|
"let m_1111_1H_1F = \n",
|
|
" Mat.init_cols mo_num mo_num (fun i k -> \n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_one i a Spin.Alfa *. f_one a k Spin.Alfa ))\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_1111_1H_2Fa = \n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_one i a Spin.Alfa *. f_two a j k j Spin.Alfa Spin.Alfa ))\n",
|
|
"\n",
|
|
" \n",
|
|
"let m_1111_1H_2Fb = \n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_one i a Spin.Alfa *. f_two a j k j Spin.Alfa Spin.Beta ))\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_1111_2Ha_1F = \n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a j Spin.Alfa Spin.Alfa *. f_one a k Spin.Alfa ))\n",
|
|
"\n",
|
|
" \n",
|
|
"let m_1111_2Hb_1F = \n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a j Spin.Alfa Spin.Beta *. f_one a k Spin.Alfa ))\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_1111_2Ha_2Fa =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a j Spin.Alfa Spin.Alfa *.\n",
|
|
" f_two a l k l Spin.Alfa Spin.Alfa \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_1111_2Hb_2Fa =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a j Spin.Alfa Spin.Beta *.\n",
|
|
" f_two a l k l Spin.Alfa Spin.Alfa \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_1111_2Ha_2Fb =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a j Spin.Alfa Spin.Alfa *.\n",
|
|
" f_two a l k l Spin.Alfa Spin.Beta \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_1111_2Hb_2Fb =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a j Spin.Alfa Spin.Beta *.\n",
|
|
" f_two a l k l Spin.Alfa Spin.Beta \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"\n",
|
|
"let integral_value_11 ki kj = \n",
|
|
" let i, k, s, phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Single (phase, { hole ; particle ; spin })) ->\n",
|
|
" hole, particle, spin, phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" \n",
|
|
" let mos_a, mos_b =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_a ki, mos_b ki\n",
|
|
" | Spin.Beta -> mos_b ki, mos_a ki\n",
|
|
" in \n",
|
|
" \n",
|
|
" let result = \n",
|
|
" m_1111_1H_1F.{i,k} +. \n",
|
|
" sum mos_a (fun j -> if j = i then 0. else\n",
|
|
" m_1111_1H_2Fa.{i,j,k} +. m_1111_2Ha_1F.{i,j,k} +.\n",
|
|
" sum mos_a (fun l -> if l = i then 0. else m_1111_2Ha_2Fa.{i,j,k,l}) +.\n",
|
|
" sum mos_b (fun l -> m_1111_2Ha_2Fb.{i,j,k,l})) +.\n",
|
|
" sum mos_b (fun j ->\n",
|
|
" m_1111_1H_2Fb.{i,j,k} +. m_1111_2Hb_1F.{i,j,k} +.\n",
|
|
" sum mos_a (fun l -> if l = i then 0. else m_1111_2Hb_2Fa.{i,j,k,l}) +.\n",
|
|
" sum mos_b (fun l -> m_1111_2Hb_2Fb.{i,j,k,l}))\n",
|
|
" in\n",
|
|
" \n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
" \n",
|
|
"let _ =\n",
|
|
" check 0 integral_value_11 1 1 1 1\n",
|
|
" "
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"# 5. 1 1 12"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let _ = png_image \"1_1_12.png\""
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"$|J\\rangle = \\hat{T}_{i}^{k}|I\\rangle$\n",
|
|
"\n",
|
|
"$\\sum_{j} \\sum_a \\hat{T}_{j}^{a} \\hat{T}_{ai}^{jk}$\n",
|
|
"\n",
|
|
"$j$ : orbital indices of MOs occupied both in $|I\\rangle$ and $|J\\rangle$.\n",
|
|
"\n",
|
|
"\\begin{align}\n",
|
|
" \\sum_{a} \\sum_{j} \n",
|
|
" \\left( h_{ja} +\\sum_{m} \\langle j m || a m \\rangle +\n",
|
|
" \\sum_{\\bar{m}} \\langle j \\bar{m} | a \\bar{m} \\rangle \\right)\n",
|
|
" \\left[ a i || j k \\right] + \\\\\n",
|
|
" \\sum_{\\bar{a}} \\sum_{\\bar{j}} \n",
|
|
" \\left( h_{\\bar{j}\\bar{a}} +\\sum_{m} \\langle \\bar{j} m | \\bar{a} m \\rangle +\n",
|
|
" \\sum_{\\bar{m}} \\langle \\bar{j} \\bar{m} || \\bar{a} \\bar{m} \\rangle \\right)\n",
|
|
" \\left[ \\bar{a} i | \\bar{j} k \\right] \n",
|
|
"\\end{align}"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let integral_value ki kj = \n",
|
|
" let i, k, s, phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Single (phase, { hole ; particle ; spin })) ->\n",
|
|
" hole, particle, spin, phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
"\n",
|
|
" let mos_j, mos_j' =\n",
|
|
" let alfa = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.alfa ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.alfa kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" let beta = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.beta ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.beta kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> alfa, beta\n",
|
|
" | Spin.Beta -> beta, alfa\n",
|
|
" in\n",
|
|
" \n",
|
|
" let mos_i, mos_i' =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_a ki, mos_b ki\n",
|
|
" | Spin.Beta -> mos_b ki, mos_a ki\n",
|
|
" in\n",
|
|
"\n",
|
|
" let result = \n",
|
|
" let s' = Spin.other s in\n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" sum mos_j (fun j -> \n",
|
|
" (h_one j a s +. \n",
|
|
" sum mos_i (fun m -> h_two j m a m s s ) +.\n",
|
|
" sum mos_i' (fun m -> h_two j m a m s s') ) *.\n",
|
|
" (f_two a i j k s s )\n",
|
|
" ) \n",
|
|
" +.\n",
|
|
" sum mos_j' (fun j -> \n",
|
|
" (h_one j a s +. \n",
|
|
" sum mos_i (fun m -> h_two j m a m s' s ) +.\n",
|
|
" sum mos_i' (fun m -> h_two j m a m s' s') ) *.\n",
|
|
" (f_two a i j k s' s )\n",
|
|
" ) \n",
|
|
" ) \n",
|
|
" in\n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
" \n",
|
|
"\n",
|
|
"let _ = check 100 integral_value 1 1 1 2"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let m_1112_1H_2Fa = \n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_one j a Spin.Alfa *. f_two a i j k Spin.Alfa Spin.Alfa ))\n",
|
|
"\n",
|
|
" \n",
|
|
"let m_1112_1H_2Fb = \n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_one j a Spin.Beta *. f_two a i j k Spin.Alfa Spin.Beta ))\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_1112_2Ha_2Fa =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k m ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two j m a m Spin.Alfa Spin.Alfa *.\n",
|
|
" f_two a i j k Spin.Alfa Spin.Alfa \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_1112_2Hb_2Fa =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k m ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two j m a m Spin.Alfa Spin.Beta *.\n",
|
|
" f_two a i j k Spin.Alfa Spin.Alfa \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"let m_1112_2Ha_2Fb =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k m ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two j m a m Spin.Alfa Spin.Alfa *.\n",
|
|
" f_two a i j k Spin.Alfa Spin.Beta \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_1112_2Hb_2Fb =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k m ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two j m a m Spin.Alfa Spin.Beta *.\n",
|
|
" f_two a i j k Spin.Alfa Spin.Beta \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"\n",
|
|
"let integral_value_12 ki kj = \n",
|
|
" let i, k, s, phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Single (phase, { hole ; particle ; spin })) ->\n",
|
|
" hole, particle, spin, phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" \n",
|
|
" let mos_j, mos_j' =\n",
|
|
" let alfa = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.alfa ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.alfa kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" let beta = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.beta ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.beta kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> alfa, beta\n",
|
|
" | Spin.Beta -> beta, alfa\n",
|
|
" in\n",
|
|
" \n",
|
|
" let mos_i, mos_i' =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_a ki, mos_b ki\n",
|
|
" | Spin.Beta -> mos_b ki, mos_a ki\n",
|
|
" in\n",
|
|
" \n",
|
|
" let result = \n",
|
|
" sum mos_j (fun j -> \n",
|
|
" m_1112_1H_2Fa.{i,j,k} +. \n",
|
|
" sum mos_i (fun m -> m_1112_2Ha_2Fa.{i,j,k,m}) +.\n",
|
|
" sum mos_i' (fun m -> m_1112_2Hb_2Fa.{i,j,k,m})) +.\n",
|
|
" sum mos_j' (fun j ->\n",
|
|
" m_1112_1H_2Fb.{i,j,k} +. \n",
|
|
" sum mos_i (fun m -> m_1112_2Hb_2Fb.{i,j,k,m}) +.\n",
|
|
" sum mos_i' (fun m -> m_1112_2Ha_2Fb.{i,j,k,m}))\n",
|
|
" in\n",
|
|
" \n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
" \n",
|
|
" \n",
|
|
"\n",
|
|
"let _ = check 100 integral_value_12 1 1 1 2"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"# 6. 1 1 21"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {
|
|
"scrolled": false
|
|
},
|
|
"outputs": [],
|
|
"source": [
|
|
"let _ = png_image \"1_1_21.png\""
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"$|J\\rangle = \\hat{T}_{i}^{k}|I\\rangle$\n",
|
|
"\n",
|
|
"$\\sum_{j} \\sum_a \\hat{T}_{ij}^{ka} \\hat{T}_{a}^{j}$\n",
|
|
"\n",
|
|
"$j$ : orbital indices of MOs occupied both in $|I\\rangle$ and $|J\\rangle$.\n",
|
|
"\n",
|
|
"\\begin{align}\n",
|
|
" \\sum_{a} \\sum_{j} \n",
|
|
" \\langle i j || k a \\rangle \n",
|
|
" \\left( f_{aj} +\\sum_{m} \\left[ m a || m j \\right] +\n",
|
|
" \\sum_{\\bar{m}} \\left[ \\bar{m} a | \\bar{m} j \\right] \\right) + \\\\\n",
|
|
" \\sum_{\\bar{a}} \\sum_{\\bar{j}} \n",
|
|
" \\langle i \\bar{j} | k \\bar{a} \\rangle\n",
|
|
" \\left( f_{\\bar{a}\\bar{j}} +\\sum_{m} \\left[ m \\bar{a} | m \\bar{j} \\right] +\n",
|
|
" \\sum_{\\bar{m}} \\left[ \\bar{m} \\bar{a} || \\bar{m} \\bar{j} \\right] \\right)\n",
|
|
"\\end{align}"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let integral_value ki kj = \n",
|
|
" let i, k, s, phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Single (phase, { hole ; particle ; spin })) ->\n",
|
|
" hole, particle, spin, phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
"\n",
|
|
" let mos_j, mos_j' =\n",
|
|
" let alfa = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.alfa ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.alfa kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" let beta = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.beta ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.beta kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> alfa, beta\n",
|
|
" | Spin.Beta -> beta, alfa\n",
|
|
" in\n",
|
|
" \n",
|
|
" let mos_i, mos_i' =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_a kj, mos_b kj\n",
|
|
" | Spin.Beta -> mos_b kj, mos_a kj\n",
|
|
" in\n",
|
|
"\n",
|
|
" let result = \n",
|
|
" let s' = Spin.other s in\n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" sum mos_j (fun j -> \n",
|
|
" (h_two i j k a s s ) *.\n",
|
|
" (f_one a j s +. \n",
|
|
" sum mos_i (fun m -> f_two m a m j s s) +.\n",
|
|
" sum mos_i' (fun m -> f_two m a m j s' s) ) \n",
|
|
" ) \n",
|
|
" +.\n",
|
|
" sum mos_j' (fun j -> \n",
|
|
" (h_two i j k a s s') *.\n",
|
|
" (f_one a j s' +. \n",
|
|
" sum mos_i (fun m -> f_two m a m j s s') +.\n",
|
|
" sum mos_i' (fun m -> f_two m a m j s' s') ) \n",
|
|
" )) \n",
|
|
" in\n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
" \n",
|
|
"\n",
|
|
"let _ = check 100 integral_value 1 1 2 1"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let m_1121_2Ha_1F = \n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j k a Spin.Alfa Spin.Alfa *. f_one a j Spin.Alfa))\n",
|
|
"\n",
|
|
" \n",
|
|
"let m_1121_2Hb_1F = \n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j k a Spin.Alfa Spin.Beta *. f_one a j Spin.Beta))\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_1121_2Ha_2Fa =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k m ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j k a Spin.Alfa Spin.Alfa *.\n",
|
|
" f_two m a m j Spin.Alfa Spin.Alfa \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_1121_2Hb_2Fa =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k m ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j k a Spin.Alfa Spin.Beta *.\n",
|
|
" f_two m a m j Spin.Alfa Spin.Alfa \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"let m_1121_2Ha_2Fb =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k m ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j k a Spin.Alfa Spin.Alfa *.\n",
|
|
" f_two m a m j Spin.Alfa Spin.Beta \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"\n",
|
|
"let m_1121_2Hb_2Fb =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k m ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j k a Spin.Alfa Spin.Beta *.\n",
|
|
" f_two m a m j Spin.Alfa Spin.Beta \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"\n",
|
|
"let integral_value_21 ki kj = \n",
|
|
" let i, k, s, phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Single (phase, { hole ; particle ; spin })) ->\n",
|
|
" hole, particle, spin, phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" \n",
|
|
" let mos_j, mos_j' =\n",
|
|
" let alfa = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.alfa ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.alfa kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" let beta = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.beta ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.beta kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> alfa, beta\n",
|
|
" | Spin.Beta -> beta, alfa\n",
|
|
" in\n",
|
|
" \n",
|
|
" let mos_i, mos_i' =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_a kj, mos_b kj\n",
|
|
" | Spin.Beta -> mos_b kj, mos_a kj\n",
|
|
" in\n",
|
|
" \n",
|
|
" let result = \n",
|
|
" sum mos_j (fun j -> \n",
|
|
" m_1121_2Ha_1F.{i,j,k} +. \n",
|
|
" sum mos_i (fun m -> m_1121_2Ha_2Fa.{i,j,k,m}) +.\n",
|
|
" sum mos_i' (fun m -> m_1121_2Ha_2Fb.{i,j,k,m})) +.\n",
|
|
" sum mos_j' (fun j ->\n",
|
|
" m_1121_2Hb_1F.{i,j,k} +. \n",
|
|
" sum mos_i (fun m -> m_1121_2Hb_2Fb.{i,j,k,m}) +.\n",
|
|
" sum mos_i' (fun m -> m_1121_2Hb_2Fa.{i,j,k,m}))\n",
|
|
" in\n",
|
|
" \n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
" \n",
|
|
" \n",
|
|
"\n",
|
|
"let _ = check 100 integral_value_21 1 1 2 1"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"# 7. 1 1 22"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let _ = png_image \"1_1_22.png\""
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"$|J\\rangle = \\hat{T}_{i}^{k}|I\\rangle$\n",
|
|
"\n",
|
|
"$\\sum_{j} \\sum_{a} \\sum_{m}\n",
|
|
" \\hat{T}_{ij}^{ma} \\hat{T}_{ma}^{kj} - \n",
|
|
" \\hat{T}_{lj}^{ka} \\hat{T}_{ia}^{lj} + \\\\\n",
|
|
"\\sum_{\\bar{j}} \\sum_{\\bar{a}} \\sum_{m}\n",
|
|
" \\hat{T}_{i\\bar{j}}^{m\\bar{a}} \\hat{T}_{m\\bar{a}}^{k\\bar{j}} - \n",
|
|
" \\hat{T}_{l\\bar{j}}^{k\\bar{a}} \\hat{T}_{i\\bar{a}}^{l\\bar{j}} +\n",
|
|
"\\sum_{\\bar{j}} \\sum_{a} \\sum_{\\bar{m}}\n",
|
|
" \\hat{T}_{i\\bar{j}}^{a\\bar{m}} \\hat{T}_{a\\bar{m}}^{k\\bar{j}} \n",
|
|
"$\n",
|
|
"\n",
|
|
"$j,l$ : orbital indices of MOs occupied both in $|I\\rangle$ and $|J\\rangle$.\n",
|
|
"\n",
|
|
"$m$ : orbital indices of virtual MOs, unoccupied both in $|I\\rangle$ and $|J\\rangle$.\n",
|
|
"\n",
|
|
"$a$ : orbital indices of CABS MOs\n",
|
|
"\n",
|
|
"\\begin{align}\n",
|
|
" \\sum_{a} \\sum_{j} \\sum_{m}\n",
|
|
" \\langle i j || m a \\rangle \\left[ m a || k j \\right] - \\\\\n",
|
|
" \\sum_{a} \\sum_{j} \\sum_{l}\n",
|
|
" \\langle l j || k a \\rangle \\left[ i a || l j \\right] + \\\\\n",
|
|
" \\sum_{\\bar{a}} \\sum_{\\bar{j}} \\sum_{m}\n",
|
|
" \\langle i \\bar{j} | m \\bar{a} \\rangle \\left[ m \\bar{a} | k \\bar{j} \\right] + \\\\\n",
|
|
" \\sum_{\\bar{a}} \\sum_{\\bar{j}} \\sum_{l}\n",
|
|
" \\langle l \\bar{j} | k \\bar{a} \\rangle \\left[ i \\bar{a} | l \\bar{j} \\right] - \\\\\n",
|
|
" \\sum_{\\bar{a}} \\sum_{\\bar{j}} \\sum_{\\bar{m}}\n",
|
|
" \\langle i \\bar{j} | a \\bar{m} \\rangle \\left[ a \\bar{m} | k \\bar{j} \\right] \n",
|
|
"\\end{align}"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"(*\n",
|
|
"let ki = det_I.(6)\n",
|
|
"let kj = det_I.(58)\n",
|
|
"\n",
|
|
"let _ = \n",
|
|
" Format.printf \"|I> -> |J> : %a |\\n@.\" Excitation.pp (Excitation.of_det ki kj) ;\n",
|
|
"generate_alphas ki kj 1 1 2 2\n",
|
|
"|> Array.of_list\n",
|
|
"|> Array.mapi (fun kk alpha -> \n",
|
|
"\n",
|
|
"(*\n",
|
|
"let _ = Determinant.to_lists ki\n",
|
|
"let _ = Determinant.to_lists alpha\n",
|
|
"let _ = Determinant.to_lists kj\n",
|
|
"\n",
|
|
" \n",
|
|
"let _ = \n",
|
|
" Format.printf \"|I> -> |J> : %a\\n@.\" Excitation.pp (Excitation.of_det ki kj);\n",
|
|
" Format.printf \"|I> -> |a> : %a\\n@.\" Excitation.pp (Excitation.of_det ki alpha);\n",
|
|
" Format.printf \"|a> -> |J> : %a\\n@.\" Excitation.pp (Excitation.of_det alpha kj)\n",
|
|
"*)\n",
|
|
"\n",
|
|
" let integral_value ki kj = \n",
|
|
" \n",
|
|
" let exc0 = Array.init (aux_num+1) (fun _ -> [|\"-\";\"-\"|]) in\n",
|
|
" let exc1 = Array.init (aux_num+1) (fun _ -> [|\"-\";\"-\"|]) in \n",
|
|
" let exc2 = Array.init (aux_num+1) (fun _ -> [|\"-\";\"-\"|]) in \n",
|
|
" \n",
|
|
" let i, k, s, phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Single (phase, { hole ; particle ; spin } )) ->\n",
|
|
" hole, particle, spin, phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" let spin = function\n",
|
|
" | Spin.Alfa -> 0\n",
|
|
" | _ -> 1\n",
|
|
" in\n",
|
|
" exc0.(i).(spin s ) <- \"i\" \n",
|
|
" ; exc0.(k).(spin s ) <- \"k\" \n",
|
|
" ;\n",
|
|
" let s0 = s in\n",
|
|
" \n",
|
|
" let i, j, k, l, s, s', p1 =\n",
|
|
" match Excitation.of_det ki alpha with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" \n",
|
|
" if exc0.(i).(spin s ) = \"-\" then exc0.(i).(spin s ) <- \"n\";\n",
|
|
" if exc0.(j).(spin s') = \"-\" then exc0.(j).(spin s') <- \"n\";\n",
|
|
" if exc0.(k).(spin s ) = \"-\" then exc0.(k).(spin s ) <- if k > mo_num then \"a\" else \"m\";\n",
|
|
" if exc0.(l).(spin s') = \"-\" then exc0.(l).(spin s') <- if l > mo_num then \"a\" else \"m\";\n",
|
|
" \n",
|
|
" let string_h = \n",
|
|
" Printf.sprintf \"h_two %s %s %s %s %s %s *. \" \n",
|
|
" exc0.(i).(spin s )\n",
|
|
" exc0.(j).(spin s')\n",
|
|
" exc0.(k).(spin s )\n",
|
|
" exc0.(l).(spin s')\n",
|
|
" (if s = s0 then \"s \" else \"s'\")\n",
|
|
" (if s' = s0 then \"s \" else \"s'\")\n",
|
|
" (*\n",
|
|
" (if exc0.(i).(spin s ) = \"i\" || exc0.(k).(spin s ) = \"k\" then \"s \" else \n",
|
|
" if exc0.(i).(spin s ) = \"j\" || exc0.(k).(spin s ) = \"l\" then \"s' \" else \"s''\")\n",
|
|
" (if exc0.(j).(spin s') = \"i\" || exc0.(l).(spin s') = \"k\" then \"s \" else \n",
|
|
" if exc0.(j).(spin s') = \"j\" || exc0.(l).(spin s') = \"l\" then \"s' \" else \"s''\")\n",
|
|
" *)\n",
|
|
" in \n",
|
|
" \n",
|
|
" let i, j, k, l, s, s', p2 =\n",
|
|
" match Excitation.of_det alpha kj with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" \n",
|
|
" let string_f = \n",
|
|
" Printf.sprintf \"f_two %s %s %s %s %s %s\" \n",
|
|
" exc0.(i).(spin s )\n",
|
|
" exc0.(j).(spin s')\n",
|
|
" exc0.(k).(spin s )\n",
|
|
" exc0.(l).(spin s')\n",
|
|
" (*\n",
|
|
" (if exc0.(i).(spin s ) = \"i\" || exc0.(k).(spin s ) = \"k\" then \"s \" else \n",
|
|
" if exc0.(i).(spin s ) = \"j\" || exc0.(k).(spin s ) = \"l\" then \"s' \" else \n",
|
|
" if exc0.(i).(spin s ) = \"n\" || exc0.(k).(spin s ) = \"n\" then \"s''\" else\n",
|
|
" if s = s0 then \"s\" else \"s'\")\n",
|
|
" (if exc0.(j).(spin s') = \"i\" || exc0.(l).(spin s') = \"k\" then \"s \" else \n",
|
|
" if exc0.(j).(spin s') = \"j\" || exc0.(l).(spin s') = \"l\" then \"s' \" else \n",
|
|
" if exc0.(j).(spin s') = \"n\" || exc0.(l).(spin s') = \"n\" then \"s''\" else\n",
|
|
" if s' = s0 then \"s\" else \"s'\")\n",
|
|
" *)\n",
|
|
" (if s = s0 then \"s \" else \"s'\")\n",
|
|
" (if s' = s0 then \"s \" else \"s'\")\n",
|
|
" in\n",
|
|
" \n",
|
|
" Format.printf \"|I> -> |a> : %a | %s\\n@.\" Excitation.pp (Excitation.of_det ki alpha) string_h ;\n",
|
|
" Format.printf \"|a> -> |J> : %a | %s\\n@.\" Excitation.pp (Excitation.of_det alpha kj) string_f ;\n",
|
|
" \n",
|
|
" let sign = \n",
|
|
" if Phase.add p1 p2 = phase then \"+. \" else \"-. \"\n",
|
|
" in\n",
|
|
"sign ^ string_h ^ string_f\n",
|
|
"(*\n",
|
|
" \n",
|
|
" let mos, mos' =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_a ki, mos_b ki\n",
|
|
" | Spin.Beta -> mos_b ki, mos_a ki\n",
|
|
" in\n",
|
|
"\n",
|
|
" let result = \n",
|
|
" let k=4 and l=5 in\n",
|
|
" let i=1 and j=2 in\n",
|
|
" let n=2 and a=7 in\n",
|
|
" let s = Spin.Alfa\n",
|
|
" and s' = Spin.Alfa\n",
|
|
" and s'' = Spin.Beta\n",
|
|
" in\n",
|
|
" (* \n",
|
|
" h_two j n l a s' s'' *. f_two a i n k s s''\n",
|
|
" *)\n",
|
|
" h_two i n k a s s'' *. f_two j a l n s s''\n",
|
|
" in\n",
|
|
"\n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
" *)\n",
|
|
"\n",
|
|
"in\n",
|
|
"integral_value ki kj\n",
|
|
"(*\n",
|
|
"let a = (compute_HaaF ki [alpha] kj)\n",
|
|
"and b = (integral_value ki kj)\n",
|
|
"in\n",
|
|
"if kk = 31 then\n",
|
|
" Format.printf \"%6d %e %e@.@.\" (kk) a b\n",
|
|
" *)\n",
|
|
")\n",
|
|
"|> Array.to_list\n",
|
|
"|> List.sort_uniq compare\n",
|
|
"\n",
|
|
"let _ = compute_HaaF ki (generate_alphas ki kj 1 1 2 2) kj\n",
|
|
"\n",
|
|
"let _ = integral_value ki kj\n",
|
|
"\n",
|
|
"*)"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {
|
|
"scrolled": false
|
|
},
|
|
"outputs": [],
|
|
"source": [
|
|
"let integral_value ki kj = \n",
|
|
" let i, k, s, phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Single (phase, { hole ; particle ; spin })) ->\n",
|
|
" hole, particle, spin, phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" \n",
|
|
" (* MOs unoccupied in both I and J *)\n",
|
|
" let mos_virt_a, mos_virt_b = \n",
|
|
" Array.init mo_num (fun i -> Some (i+1)) , \n",
|
|
" Array.init mo_num (fun i -> Some (i+1)) \n",
|
|
" in\n",
|
|
" List.iter (fun i -> mos_virt_a.(i-1) <- None) (mos_a ki);\n",
|
|
" List.iter (fun i -> mos_virt_a.(i-1) <- None) (mos_a kj);\n",
|
|
" List.iter (fun i -> mos_virt_b.(i-1) <- None) (mos_b ki);\n",
|
|
" List.iter (fun i -> mos_virt_b.(i-1) <- None) (mos_b kj);\n",
|
|
" \n",
|
|
" let mos_virt_a, mos_virt_b = \n",
|
|
" Array.to_list mos_virt_a |> Util.list_some,\n",
|
|
" Array.to_list mos_virt_b |> Util.list_some\n",
|
|
" in\n",
|
|
"\n",
|
|
" let mos_virt, mos_virt' =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_virt_a, mos_virt_b\n",
|
|
" | Spin.Beta -> mos_virt_b, mos_virt_a\n",
|
|
" in\n",
|
|
" \n",
|
|
" let mos_j, mos_j' =\n",
|
|
" let alfa = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.alfa ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.alfa kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" let beta = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.beta ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.beta kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> alfa, beta\n",
|
|
" | Spin.Beta -> beta, alfa\n",
|
|
" in\n",
|
|
" let result = \n",
|
|
" let s' = Spin.other s in\n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" sum mos_j (fun n -> \n",
|
|
" sum mos_virt (fun m -> \n",
|
|
" h_two n i a m s s *. f_two m a k n s s \n",
|
|
" ))) +.\n",
|
|
" sum mos_cabs (fun a' -> \n",
|
|
" sum mos_j' (fun n' -> \n",
|
|
" sum mos_virt (fun m -> \n",
|
|
" h_two i n' m a' s s' *. f_two m a' k n' s s'\n",
|
|
" ))) +.\n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" sum mos_j' (fun n' -> \n",
|
|
" sum mos_virt' (fun m' -> \n",
|
|
" h_two i n' a m' s s' *. f_two a m' k n' s s'\n",
|
|
" ))) -. \n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" sum mos_j (fun n -> \n",
|
|
" sum mos_j (fun l -> if l <=n then 0. else\n",
|
|
" h_two n l a k s s *. f_two i a l n s s \n",
|
|
" ))) -. \n",
|
|
" sum mos_cabs (fun a' -> \n",
|
|
" sum mos_j' (fun n' -> \n",
|
|
" sum mos_j (fun l -> \n",
|
|
" h_two l n' k a' s s' *. f_two i a' l n' s s'\n",
|
|
" ))) \n",
|
|
" in\n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
" \n",
|
|
"let _ = check 100 integral_value 1 1 2 2\n",
|
|
"\n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {
|
|
"scrolled": false
|
|
},
|
|
"outputs": [],
|
|
"source": [
|
|
"let m_1122_va =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k m ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two j i a m Spin.Alfa Spin.Alfa *.\n",
|
|
" f_two m a k j Spin.Alfa Spin.Alfa \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"let m_1122_v2 =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k m ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j m a Spin.Alfa Spin.Beta *.\n",
|
|
" f_two m a k j Spin.Alfa Spin.Beta \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"let m_1122_v3 =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k m ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a m Spin.Alfa Spin.Beta *.\n",
|
|
" f_two a m k j Spin.Alfa Spin.Beta \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"let m_1122_oa =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two j l a k Spin.Alfa Spin.Alfa *.\n",
|
|
" f_two i a l j Spin.Alfa Spin.Alfa \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"let m_1122_o =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two l j k a Spin.Alfa Spin.Beta *.\n",
|
|
" f_two i a l j Spin.Alfa Spin.Beta \n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"\n",
|
|
"let integral_value_22 ki kj = \n",
|
|
" let i, k, s, phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Single (phase, { hole ; particle ; spin })) ->\n",
|
|
" hole, particle, spin, phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" \n",
|
|
" (* MOs unoccupied in both I and J *)\n",
|
|
" let mos_virt_a, mos_virt_b = \n",
|
|
" Array.init mo_num (fun i -> Some (i+1)) , \n",
|
|
" Array.init mo_num (fun i -> Some (i+1)) \n",
|
|
" in\n",
|
|
" List.iter (fun i -> mos_virt_a.(i-1) <- None) (mos_a ki);\n",
|
|
" List.iter (fun i -> mos_virt_a.(i-1) <- None) (mos_a kj);\n",
|
|
" List.iter (fun i -> mos_virt_b.(i-1) <- None) (mos_b ki);\n",
|
|
" List.iter (fun i -> mos_virt_b.(i-1) <- None) (mos_b kj);\n",
|
|
" \n",
|
|
" let mos_virt_a, mos_virt_b = \n",
|
|
" Array.to_list mos_virt_a |> Util.list_some,\n",
|
|
" Array.to_list mos_virt_b |> Util.list_some\n",
|
|
" in\n",
|
|
"\n",
|
|
" let mos_virt, mos_virt' =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_virt_a, mos_virt_b\n",
|
|
" | Spin.Beta -> mos_virt_b, mos_virt_a\n",
|
|
" in\n",
|
|
" \n",
|
|
" let mos_j, mos_j' =\n",
|
|
" let alfa = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.alfa ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.alfa kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" let beta = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.beta ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.beta kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> alfa, beta\n",
|
|
" | Spin.Beta -> beta, alfa\n",
|
|
" in\n",
|
|
" \n",
|
|
" let result = \n",
|
|
" sum mos_j (fun j -> \n",
|
|
" sum mos_virt (fun m -> \n",
|
|
" m_1122_va.{i,j,k,m}\n",
|
|
" )) +.\n",
|
|
" sum mos_j' (fun j -> \n",
|
|
" sum mos_virt (fun m -> \n",
|
|
" m_1122_v2.{i,j,k,m}\n",
|
|
" )) +.\n",
|
|
" \n",
|
|
" sum mos_j' (fun j -> \n",
|
|
" sum mos_virt' (fun m -> \n",
|
|
" m_1122_v3.{i,j,k,m}\n",
|
|
" )) -.\n",
|
|
" sum mos_j (fun j -> \n",
|
|
" sum mos_j (fun l -> if l <= j then 0. else\n",
|
|
" m_1122_oa.{i,j,k,l}\n",
|
|
" )) -. \n",
|
|
" sum mos_j' (fun j -> \n",
|
|
" sum mos_j (fun l -> \n",
|
|
" m_1122_o.{i,j,k,l}\n",
|
|
" )) \n",
|
|
" in\n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
" \n",
|
|
"\n",
|
|
"let _ = check 100 integral_value_22 1 1 2 2\n",
|
|
"\n",
|
|
"\n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let ki = det_I.(77) and kj = det_I.(83)\n",
|
|
"\n",
|
|
"let _ =\n",
|
|
"integral_value_11 ki kj\n",
|
|
"+. integral_value_12 ki kj\n",
|
|
"+. integral_value_21 ki kj\n",
|
|
"+. integral_value_22 ki kj "
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"# 8. 1 2 22"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let _ = png_image \"1_2_22.png\""
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"$|J\\rangle = \\hat{T}_{i}^{k}|I\\rangle$\n",
|
|
"\n",
|
|
"$j$ : orbital indices of MOs occupied both in $|I\\rangle$ and $|J\\rangle$.\n",
|
|
"\n",
|
|
"$\\sum_{j} \\sum_{a} \\sum_{b}\n",
|
|
" \\hat{T}_{ij}^{ab} \\hat{T}_{ab}^{kj} +\n",
|
|
"\\sum_{\\bar{j}} \\sum_{a} \\sum_{\\bar{b}}\n",
|
|
" \\hat{T}_{i\\bar{j}}^{a\\bar{b}} \\hat{T}_{a\\bar{b}}^{k\\bar{j}} \n",
|
|
"$\n",
|
|
"\n",
|
|
"\n",
|
|
"$$\n",
|
|
"\\sum_{j} \\sum_{b}\\sum_{a<b}\n",
|
|
" \\langle i j || a b \\rangle \\left[ ab || kj \\right] + \n",
|
|
"\\sum_{\\bar{j}} \\sum_{\\bar{b}}\\sum_{a}\n",
|
|
" \\langle i \\bar{j} | a \\bar{b} \\rangle \\left[ a \\bar{b} | k \\bar{j} \\right] \n",
|
|
"$$"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let integral_value ki kj = \n",
|
|
" let h, p, s, phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Single (phase, { hole ; particle ; spin })) ->\n",
|
|
" hole, particle, spin, phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
"\n",
|
|
" let mos, mos' =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_a ki, mos_b ki\n",
|
|
" | Spin.Beta -> mos_b ki, mos_a ki\n",
|
|
" in\n",
|
|
" \n",
|
|
" \n",
|
|
"\n",
|
|
" let result = \n",
|
|
" (* Alpha-Beta *)\n",
|
|
" let s' = Spin.other s in\n",
|
|
" sum mos_cabs (fun b -> \n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" sum mos' (fun j -> h_two h j a b s s' *. f_two a b p j s s')\n",
|
|
" ))\n",
|
|
" +.\n",
|
|
" (* Alpha-Alpha / Beta-Beta *)\n",
|
|
" sum mos_cabs (fun b -> \n",
|
|
" sum mos_cabs (fun a -> if b >= a then 0. else\n",
|
|
" sum mos (fun j -> h_two h j a b s s *. f_two a b p j s s)\n",
|
|
" )) \n",
|
|
" in\n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
" \n",
|
|
"\n",
|
|
"let _ = check 100 integral_value 1 2 2 2"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {
|
|
"scrolled": false
|
|
},
|
|
"outputs": [],
|
|
"source": [
|
|
"let m_1222a =\n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" sum mos_cabs (fun b -> if b > a then 0. else\n",
|
|
" h_two i j a b Spin.Alfa Spin.Alfa *.\n",
|
|
" f_two a b k j Spin.Alfa Spin.Alfa \n",
|
|
" )\n",
|
|
" )\n",
|
|
" )\n",
|
|
"\n",
|
|
"let m_1222 =\n",
|
|
" array_3_init mo_num mo_num mo_num (fun i j k ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" sum mos_cabs (fun b ->\n",
|
|
" h_two i j a b Spin.Alfa Spin.Beta *.\n",
|
|
" f_two a b k j Spin.Alfa Spin.Beta \n",
|
|
" )\n",
|
|
" )\n",
|
|
" )\n",
|
|
" \n",
|
|
"\n",
|
|
"let integral_value ki kj = \n",
|
|
" let i, k, s, phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Single (phase, { hole ; particle ; spin })) ->\n",
|
|
" hole, particle, spin, phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" \n",
|
|
" (* MOs unoccupied in both I and J *)\n",
|
|
" let mos_j, mos_j' =\n",
|
|
" let alfa = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.alfa ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.alfa kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" let beta = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.beta ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.beta kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> alfa, beta\n",
|
|
" | Spin.Beta -> beta, alfa\n",
|
|
" in\n",
|
|
"\n",
|
|
" let result = \n",
|
|
" sum mos_j (fun j -> m_1222a.{i,j,k} ) +.\n",
|
|
" sum mos_j' (fun j -> m_1222.{i,j,k} )\n",
|
|
" in\n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
" \n",
|
|
"\n",
|
|
"let _ = check 100 integral_value 1 2 2 2\n",
|
|
"\n",
|
|
"\n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"# 9. 2 1 12"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let _ = png_image \"2_1_12.png\""
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"$|J\\rangle = \\hat{T}_{ij}^{kl}|I\\rangle$\n",
|
|
"\n",
|
|
"$m$ : orbital indices of MOs unoccupied both in $|I\\rangle$ and $|J\\rangle$.\n",
|
|
"\n",
|
|
"$n$ : orbital indices of MOs occupied in $|I\\rangle$\n",
|
|
"\n",
|
|
"$\\sum_{a} \n",
|
|
" \\hat{T}_{i}^{a} \\hat{T}_{aj}^{kl} +\n",
|
|
" \\hat{T}_{j}^{a} \\hat{T}_{ia}^{kl} \n",
|
|
"$\n",
|
|
"\n",
|
|
"\n",
|
|
"$$\n",
|
|
"\\sum_{a}\n",
|
|
" \\left( h_{ia} + \\sum_{n} \\langle i n || a n \\rangle + \\sum_{\\bar{n}} \\langle i \\bar{n} | a \\bar{n} \\rangle \\right) \\left[ a j || k l \\right] + \\\\\n",
|
|
"\\sum_{a}\n",
|
|
" \\left( h_{ja} + \\sum_{n} \\langle j n || a n \\rangle + \\sum_{\\bar{n}} \\langle j \\bar{n} | a \\bar{n} \\rangle \\right) \\left[ i a || k l \\right] \n",
|
|
"$$"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {
|
|
"scrolled": true
|
|
},
|
|
"outputs": [],
|
|
"source": [
|
|
"let integral_value ki kj = \n",
|
|
" let i, j, k, l, s, s', phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
"\n",
|
|
" let mos, mos' =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_a ki, mos_b ki\n",
|
|
" | Spin.Beta -> mos_b ki, mos_a ki\n",
|
|
" in\n",
|
|
" \n",
|
|
" let mos2, mos2' =\n",
|
|
" match s' with\n",
|
|
" | Spin.Alfa -> mos_a ki, mos_b ki\n",
|
|
" | Spin.Beta -> mos_b ki, mos_a ki\n",
|
|
" in\n",
|
|
"\n",
|
|
" let result = \n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" let s'' = Spin.other s in\n",
|
|
" ( h_one i a s +.\n",
|
|
" sum mos (fun n -> h_two i n a n s s ) +.\n",
|
|
" sum mos' (fun n -> h_two i n a n s s'') \n",
|
|
" ) *. f_two a j k l s s'\n",
|
|
" ) +.\n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" let s'' = Spin.other s' in\n",
|
|
" ( h_one j a s' +.\n",
|
|
" sum mos2 (fun n -> h_two j n a n s' s' ) +.\n",
|
|
" sum mos2' (fun n -> h_two j n a n s' s'') \n",
|
|
" ) *. f_two i a k l s s'\n",
|
|
" ) \n",
|
|
" in\n",
|
|
"\n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
"\n",
|
|
"\n",
|
|
"let _ = check 100 integral_value 2 1 1 2\n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"$|J\\rangle = \\hat{T}_{ij}^{kl}|I\\rangle$\n",
|
|
"\n",
|
|
"$m$ : orbital indices of MOs unoccupied both in $|I\\rangle$ and $|J\\rangle$.\n",
|
|
"\n",
|
|
"$n$ : orbital indices of MOs occupied in $|I\\rangle$\n",
|
|
"\n",
|
|
"$\\sum_{a} \n",
|
|
" \\hat{T}_{i}^{a} \\hat{T}_{aj}^{kl} +\n",
|
|
" \\hat{T}_{j}^{a} \\hat{T}_{ia}^{kl} \n",
|
|
"$\n",
|
|
"\n",
|
|
"\n",
|
|
"$$\n",
|
|
"\\sum_{a}\n",
|
|
" \\left( h_{ia} + \\sum_{n} \\langle i n || a n \\rangle + \\sum_{\\bar{n}} \\langle i \\bar{n} | a \\bar{n} \\rangle \\right) \\left[ a j || k l \\right] + \\\\\n",
|
|
"\\sum_{a}\n",
|
|
" \\left( h_{ja} + \\sum_{n} \\langle j n || a n \\rangle + \\sum_{\\bar{n}} \\langle j \\bar{n} | a \\bar{n} \\rangle \\right) \\left[ i a || k l \\right] \n",
|
|
"$$"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {
|
|
"scrolled": false
|
|
},
|
|
"outputs": [],
|
|
"source": [
|
|
"let m_2112_1H_2Fa =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_one i a Spin.Alfa *. f_two a j k l Spin.Alfa Spin.Alfa +.\n",
|
|
" h_one j a Spin.Alfa *. f_two i a k l Spin.Alfa Spin.Alfa )\n",
|
|
" )\n",
|
|
"\n",
|
|
"let m_2112_1H_2Fb =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_one i a Spin.Alfa *. f_two a j k l Spin.Alfa Spin.Beta +.\n",
|
|
" h_one j a Spin.Alfa *. f_two i a k l Spin.Alfa Spin.Beta)\n",
|
|
" )\n",
|
|
"\n",
|
|
"let m_2112_2Ha_2Fa =\n",
|
|
" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i n a n Spin.Alfa Spin.Alfa *.\n",
|
|
" f_two a j k l Spin.Alfa Spin.Alfa )\n",
|
|
" )\n",
|
|
" \n",
|
|
"let m_2112_2Hb_2Fa =\n",
|
|
" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i n a n Spin.Alfa Spin.Beta *.\n",
|
|
" f_two a j k l Spin.Alfa Spin.Alfa )\n",
|
|
" )\n",
|
|
" \n",
|
|
"let m_2112_2Ha_2Fb =\n",
|
|
" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i n a n Spin.Alfa Spin.Alfa *.\n",
|
|
" f_two a j k l Spin.Alfa Spin.Beta )\n",
|
|
" )\n",
|
|
" \n",
|
|
"let m_2112_2Hb_2Fb =\n",
|
|
" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i n a n Spin.Alfa Spin.Beta *.\n",
|
|
" f_two a j k l Spin.Alfa Spin.Beta )\n",
|
|
" )\n",
|
|
" \n",
|
|
"let integral_value ki kj = \n",
|
|
" let i, j, k, l, s, s', phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" let mos, mos' =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_a ki, mos_b ki\n",
|
|
" | Spin.Beta -> mos_b ki, mos_a ki\n",
|
|
" in\n",
|
|
" \n",
|
|
" let result = \n",
|
|
" if s = s' then\n",
|
|
" m_2112_1H_2Fa.{i,j,k,l} +. \n",
|
|
" sum mos (fun n ->\n",
|
|
" m_2112_2Ha_2Fa.{i,j,k,l,n} +. m_2112_2Ha_2Fa.{j,i,l,k,n}\n",
|
|
" ) +.\n",
|
|
" sum mos' (fun n ->\n",
|
|
" m_2112_2Hb_2Fa.{i,j,k,l,n} +. m_2112_2Hb_2Fa.{j,i,l,k,n}\n",
|
|
" ) \n",
|
|
" else\n",
|
|
" m_2112_1H_2Fb.{i,j,k,l} +.\n",
|
|
" sum mos (fun n ->\n",
|
|
" m_2112_2Ha_2Fb.{i,j,k,l,n} +. m_2112_2Hb_2Fb.{j,i,l,k,n}\n",
|
|
" ) +.\n",
|
|
" sum mos' (fun n ->\n",
|
|
" m_2112_2Hb_2Fb.{i,j,k,l,n} +. m_2112_2Ha_2Fb.{j,i,l,k,n}\n",
|
|
" ) \n",
|
|
" in\n",
|
|
"\n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
" \n",
|
|
"let _ = check 100 integral_value 2 1 1 2\n",
|
|
"\n",
|
|
"let ki = det_I.(2)\n",
|
|
"let kj = det_I.(33)\n",
|
|
"\n",
|
|
"let _ = integral_value ki kj\n",
|
|
"let _ = \n",
|
|
" let alphas = generate_alphas ki kj 2 1 1 2\n",
|
|
" in compute_HaaF ki alphas kj\n",
|
|
"\n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"# 10. 2 1 21"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let _ = png_image \"2_1_21.png\""
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"$|J\\rangle = \\hat{T}_{ij}^{kl}|I\\rangle$\n",
|
|
"\n",
|
|
"$m$ : orbital indices of MOs unoccupied both in $|I\\rangle$ and $|J\\rangle$.\n",
|
|
"\n",
|
|
"$n$ : orbital indices of MOs occupied in $|J\\rangle$\n",
|
|
"\n",
|
|
"$\\sum_{a} \n",
|
|
" \\hat{T}_{ij}^{al} \\hat{T}_{a}^{k} +\n",
|
|
" \\hat{T}_{ij}^{ka} \\hat{T}_{a}^{l} +\n",
|
|
" \\hat{T}_{i\\bar{j}}^{a\\bar{l}} \\hat{T}_{a}^{k} +\n",
|
|
" \\hat{T}_{i\\bar{j}}^{k\\bar{a}} \\hat{T}_{\\bar{a}}^{\\bar{l}}\n",
|
|
"$\n",
|
|
"\n",
|
|
"\n",
|
|
"$$\n",
|
|
"\\sum_{a}\n",
|
|
" \\langle i j || a l \\rangle \\left( f_{ak} + \\sum_{n} \\left[ a n || k n \\right] + \\sum_{\\bar{n}} \\left[ a \\bar{n} | k \\bar{n} \\right] \\right) + \\\\\n",
|
|
"\\sum_{a}\n",
|
|
" \\langle i j || k a \\rangle \\left( f_{al} + \\sum_{n} \\left[ n a || n l \\right] + \\sum_{\\bar{n}} \\left[ \\bar{n} a | \\bar{n} l \\right] \\right) \n",
|
|
"$$"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let integral_value ki kj = \n",
|
|
" let i, j, k, l, s, s', phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
"\n",
|
|
" let result = \n",
|
|
" \n",
|
|
" let mos, mos', s'' =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_a kj, mos_b kj, Spin.Beta\n",
|
|
" | Spin.Beta -> mos_b kj, mos_a kj, Spin.Alfa\n",
|
|
" in\n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" h_two i j a l s s' *.\n",
|
|
" ( f_one a k s +.\n",
|
|
" sum mos (fun n -> f_two a n k n s s) +.\n",
|
|
" sum mos' (fun n -> f_two a n k n s s'') \n",
|
|
" ) ) +.\n",
|
|
"\n",
|
|
" let mos, mos', s'' =\n",
|
|
" match s' with\n",
|
|
" | Spin.Alfa -> mos_a kj, mos_b kj, Spin.Beta\n",
|
|
" | Spin.Beta -> mos_b kj, mos_a kj, Spin.Alfa\n",
|
|
" in\n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" h_two j i a k s' s *.\n",
|
|
" ( f_one a l s' +.\n",
|
|
" sum mos (fun n -> f_two a n l n s' s') +.\n",
|
|
" sum mos' (fun n -> f_two a n l n s' s'') \n",
|
|
" ) \n",
|
|
" ) \n",
|
|
" in\n",
|
|
"\n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
"\n",
|
|
"\n",
|
|
"let _ = check 100 integral_value 2 1 2 1"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {
|
|
"scrolled": false
|
|
},
|
|
"outputs": [],
|
|
"source": [
|
|
"let m_2121_2Ha_1F =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a l Spin.Alfa Spin.Alfa *. f_one a k Spin.Alfa +.\n",
|
|
" h_two i j k a Spin.Alfa Spin.Alfa *. f_one a l Spin.Alfa)\n",
|
|
" )\n",
|
|
"\n",
|
|
"let m_2121_2Hb_1F =\n",
|
|
" array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a l Spin.Alfa Spin.Beta *. f_one a k Spin.Alfa +.\n",
|
|
" h_two i j k a Spin.Alfa Spin.Beta *. f_one a l Spin.Alfa)\n",
|
|
" )\n",
|
|
"\n",
|
|
"let m_2121_2Ha_2Fa =\n",
|
|
" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a l Spin.Alfa Spin.Alfa *.\n",
|
|
" f_two a n k n Spin.Alfa Spin.Alfa )\n",
|
|
" )\n",
|
|
" \n",
|
|
"let m_2121_2Hb_2Fa =\n",
|
|
" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a l Spin.Alfa Spin.Beta *.\n",
|
|
" f_two a n k n Spin.Alfa Spin.Alfa )\n",
|
|
" )\n",
|
|
" \n",
|
|
"let m_2121_2Ha_2Fb =\n",
|
|
" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a l Spin.Alfa Spin.Alfa *.\n",
|
|
" f_two a n k n Spin.Alfa Spin.Beta )\n",
|
|
" )\n",
|
|
" \n",
|
|
"let m_2121_2Hb_2Fb =\n",
|
|
" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" h_two i j a l Spin.Alfa Spin.Beta *.\n",
|
|
" f_two a n k n Spin.Alfa Spin.Beta )\n",
|
|
" )\n",
|
|
" \n",
|
|
"let integral_value ki kj = \n",
|
|
" let i, j, k, l, s, s', phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" let mos, mos' =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_a kj, mos_b kj\n",
|
|
" | Spin.Beta -> mos_b kj, mos_a kj\n",
|
|
" in\n",
|
|
" \n",
|
|
" let result = \n",
|
|
" if s = s' then\n",
|
|
" m_2121_2Ha_1F.{i,j,k,l} +. \n",
|
|
" sum mos (fun n ->\n",
|
|
" m_2121_2Ha_2Fa.{i,j,k,l,n} +. m_2121_2Ha_2Fa.{j,i,l,k,n}\n",
|
|
" ) +.\n",
|
|
" sum mos' (fun n ->\n",
|
|
" m_2121_2Ha_2Fb.{i,j,k,l,n} +. m_2121_2Ha_2Fb.{j,i,l,k,n}\n",
|
|
" ) \n",
|
|
" else\n",
|
|
" m_2121_2Hb_1F.{i,j,k,l} +.\n",
|
|
" sum mos (fun n ->\n",
|
|
" m_2121_2Hb_2Fa.{i,j,k,l,n} +. m_2121_2Hb_2Fb.{j,i,l,k,n}\n",
|
|
" ) +.\n",
|
|
" sum mos' (fun n ->\n",
|
|
" m_2121_2Hb_2Fb.{i,j,k,l,n} +. m_2121_2Hb_2Fa.{j,i,l,k,n}\n",
|
|
" ) \n",
|
|
" in\n",
|
|
"\n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
" \n",
|
|
"\n",
|
|
"let _ = check 100 integral_value 2 1 2 1\n",
|
|
"\n",
|
|
"(*\n",
|
|
"let ki = det_I.(2)\n",
|
|
"let kj = det_I.(33)\n",
|
|
"\n",
|
|
"let _ = integral_value ki kj\n",
|
|
"let _ = \n",
|
|
" let alphas = generate_alphas ki kj 2 1 2 1\n",
|
|
" in compute_HaaF ki alphas kj\n",
|
|
"*)\n",
|
|
"\n",
|
|
"\n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"# 11. 2 1 22"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let _ = png_image \"2_1_22.png\""
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"$|J\\rangle = \\hat{T}_{ij}^{kl}|I\\rangle$\n",
|
|
"\n",
|
|
"$m$ : orbital indices of MOs unoccupied both in $|I\\rangle$ and $|J\\rangle$.\n",
|
|
"\n",
|
|
"$n$ : orbital indices of MOs occupied in both $|I\\rangle$ and $|J\\rangle$ .\n",
|
|
"\n",
|
|
"$\\sum_{a} \n",
|
|
" \\hat{T}_{ij}^{am} \\hat{T}_{am}^{kl} +\n",
|
|
" \\hat{T}_{ij}^{ma} \\hat{T}_{ma}^{kl} -\n",
|
|
" \\hat{T}_{in}^{al} \\hat{T}_{aj}^{kn} -\n",
|
|
" \\hat{T}_{nj}^{ka} \\hat{T}_{ia}^{nl} +\n",
|
|
" \\sum_{n}\n",
|
|
" \\hat{T}_{i\\bar{n}}^{k\\bar{a}} \\hat{T}_{\\bar{a}j}^{\\bar{n}l}\n",
|
|
"$\n",
|
|
"\n",
|
|
"\n",
|
|
"$$\n",
|
|
"\\sum_{a}\n",
|
|
"\\sum_{m} \\langle i j || a m \\rangle \\left[ a m || k l \\right] + \\langle i j || m a \\rangle \\left[ m a || k l \\right] - \\\\\n",
|
|
"\\sum_{n} \\langle i n || a l \\rangle \\left[ a j || k n \\right] + \\langle n j || k a \\rangle \\left[ i a || n l \\right] \n",
|
|
"$$"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let integral_value ki kj = \n",
|
|
" let i, j, k, l, s, s', phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
"\n",
|
|
" let mos_virt_a, mos_virt_b = \n",
|
|
" Array.init mo_num (fun i -> Some (i+1)) , \n",
|
|
" Array.init mo_num (fun i -> Some (i+1)) \n",
|
|
" in\n",
|
|
" List.iter (fun i -> mos_virt_a.(i-1) <- None) (mos_a ki);\n",
|
|
" List.iter (fun i -> mos_virt_a.(i-1) <- None) (mos_a kj);\n",
|
|
" List.iter (fun i -> mos_virt_b.(i-1) <- None) (mos_b ki);\n",
|
|
" List.iter (fun i -> mos_virt_b.(i-1) <- None) (mos_b kj);\n",
|
|
"\n",
|
|
" let mos_virt_a, mos_virt_b = \n",
|
|
" Array.to_list mos_virt_a |> Util.list_some,\n",
|
|
" Array.to_list mos_virt_b |> Util.list_some\n",
|
|
" in\n",
|
|
" \n",
|
|
" let result = \n",
|
|
" \n",
|
|
" let mos_virt, mos_virt' =\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> mos_virt_a, mos_virt_b\n",
|
|
" | Spin.Beta -> mos_virt_b, mos_virt_a\n",
|
|
" in\n",
|
|
" \n",
|
|
" let mos, mos' =\n",
|
|
" let alfa = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.alfa ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.alfa kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" let beta = \n",
|
|
" let i = Spindeterminant.bitstring @@ Determinant.beta ki in\n",
|
|
" let j = Spindeterminant.bitstring @@ Determinant.beta kj in\n",
|
|
" Bitstring.to_list (Bitstring.logand i j)\n",
|
|
" in\n",
|
|
" match s with\n",
|
|
" | Spin.Alfa -> alfa, beta\n",
|
|
" | Spin.Beta -> beta, alfa\n",
|
|
" in\n",
|
|
"\n",
|
|
" if s = s' then \n",
|
|
" let s'' = Spin.other s' in\n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" sum mos (fun n ->\n",
|
|
" h_two i n a k s s *. f_two j a n l s s \n",
|
|
" +. h_two i n a l s s *. f_two j a k n s s \n",
|
|
" -. h_two j n a k s s *. f_two i a n l s s \n",
|
|
" -. h_two j n a l s s *. f_two i a k n s s\n",
|
|
" )\n",
|
|
" +. sum mos_virt (fun m ->\n",
|
|
" -. h_two i j a m s s *. f_two m a k l s s )\n",
|
|
" +. sum mos' (fun n ->\n",
|
|
" h_two i n k a s s'' *. f_two j a l n s s''\n",
|
|
" +. h_two j n l a s s'' *. f_two i a k n s s''\n",
|
|
" -. h_two i n l a s s'' *. f_two j a k n s s''\n",
|
|
" -. h_two j n k a s s'' *. f_two i a l n s s''\n",
|
|
" )\n",
|
|
" )\n",
|
|
" else\n",
|
|
" sum mos_cabs (fun a ->\n",
|
|
" sum mos_virt' (fun m ->\n",
|
|
" h_two i j a m s s' *. f_two a m k l s s' ) +.\n",
|
|
" sum mos_virt (fun m ->\n",
|
|
" h_two i j m a s s' *. f_two m a k l s s' ) +.\n",
|
|
" sum mos (fun n ->\n",
|
|
" h_two n i a k s s *. f_two a j n l s s'\n",
|
|
" +. h_two n j a l s s' *. f_two i a k n s s \n",
|
|
" -. h_two n j k a s s' *. f_two i a n l s s'\n",
|
|
" ) +.\n",
|
|
" sum mos' (fun n -> if n >= j then 0. else \n",
|
|
" h_two i n k a s s' *. f_two j a l n s' s'\n",
|
|
" +. h_two n j a l s' s' *. f_two i a k n s s' ) +. \n",
|
|
" sum mos' (fun n -> if n <= j then 0. else \n",
|
|
" -. h_two i n k a s s' *. f_two j a n l s' s' \n",
|
|
" -. h_two j n a l s' s' *. f_two i a k n s s' ) +.\n",
|
|
" sum mos' (fun n -> \n",
|
|
" -. h_two i n a l s s' *. f_two a j k n s s'\n",
|
|
" )\n",
|
|
" )\n",
|
|
" in\n",
|
|
"\n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
"\n",
|
|
"\n",
|
|
"let _ = check 300 integral_value 2 1 2 2"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "raw",
|
|
"metadata": {
|
|
"raw_mimetype": "text/markdown",
|
|
"scrolled": false
|
|
},
|
|
"source": [
|
|
"let ki = det_I.(99)\n",
|
|
"let kj = det_I.(193)\n",
|
|
"\n",
|
|
"let alpha_to_string alpha = \n",
|
|
" \n",
|
|
" let exc0 = Array.init (aux_num+1) (fun _ -> [|\"-\";\"-\"|]) in\n",
|
|
" \n",
|
|
" let i, j, k, l, s, s', phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" let spin = function\n",
|
|
" | Spin.Alfa -> 0\n",
|
|
" | _ -> 1\n",
|
|
" in\n",
|
|
" exc0.(i).(spin s ) <- \"i\" \n",
|
|
" ; exc0.(j).(spin s') <- \"j\" \n",
|
|
" ; exc0.(k).(spin s ) <- \"k\" \n",
|
|
" ; exc0.(l).(spin s') <- \"l\" \n",
|
|
" ;\n",
|
|
" let s0, s0' = s, s' in\n",
|
|
" \n",
|
|
" let i, j, k, l, s, s', p1 =\n",
|
|
" match Excitation.of_det ki alpha with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" \n",
|
|
" if exc0.(i).(spin s ) = \"-\" then exc0.(i).(spin s ) <- \"n\";\n",
|
|
" if exc0.(j).(spin s') = \"-\" then exc0.(j).(spin s') <- \"n\";\n",
|
|
" if exc0.(k).(spin s ) = \"-\" then exc0.(k).(spin s ) <- if k > mo_num then \"a\" else \"m\";\n",
|
|
" if exc0.(l).(spin s') = \"-\" then exc0.(l).(spin s') <- if l > mo_num then \"a\" else \"m\";\n",
|
|
" \n",
|
|
" let string_h = \n",
|
|
" Printf.sprintf \"h_two %s %s %s %s %s %s *. \" \n",
|
|
" exc0.(i).(spin s )\n",
|
|
" exc0.(j).(spin s')\n",
|
|
" exc0.(k).(spin s )\n",
|
|
" exc0.(l).(spin s')\n",
|
|
" (if s = s0 then \"s \" else \"s'\")\n",
|
|
" (if s' = s0 then \"s \" else \"s'\")\n",
|
|
" in \n",
|
|
" \n",
|
|
" let i, j, k, l, s, s', p2 =\n",
|
|
" match Excitation.of_det alpha kj with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" \n",
|
|
" let string_f = \n",
|
|
" Printf.sprintf \"f_two %s %s %s %s %s %s\" \n",
|
|
" exc0.(i).(spin s )\n",
|
|
" exc0.(j).(spin s')\n",
|
|
" exc0.(k).(spin s )\n",
|
|
" exc0.(l).(spin s')\n",
|
|
" (if s = s0 then \"s \" else \"s'\")\n",
|
|
" (if s' = s0 then \"s \" else \"s'\")\n",
|
|
" in\n",
|
|
"(*\n",
|
|
" Format.printf \"|I> -> |a> : %a | %s\\n@.\" Excitation.pp (Excitation.of_det ki alpha) string_h ;\n",
|
|
" Format.printf \"|a> -> |J> : %a | %s\\n@.\" Excitation.pp (Excitation.of_det alpha kj) string_f ;\n",
|
|
" *)\n",
|
|
"\n",
|
|
" \n",
|
|
" let sign = \n",
|
|
" if Phase.add p1 p2 = phase then \"+.\" else \"-.\"\n",
|
|
" in\n",
|
|
" sign ^ string_h ^ string_f\n",
|
|
" \n",
|
|
"\n",
|
|
"let alpha_debug alpha = \n",
|
|
" \n",
|
|
" let i, j, k, l, s, s', p1 =\n",
|
|
" match Excitation.of_det ki alpha with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" Printf.printf \"%d %d %d %d \" i j k l;\n",
|
|
" \n",
|
|
" let i, j, k, l, s, s', p2 =\n",
|
|
" match Excitation.of_det alpha kj with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" (*\n",
|
|
" Format.printf \"|I> -> |a> : %a | \\n@.\" Excitation.pp (Excitation.of_det ki alpha) ;\n",
|
|
" Format.printf \"|a> -> |J> : %a | \\n@.\" Excitation.pp (Excitation.of_det alpha kj) ;\n",
|
|
" *)\n",
|
|
" Printf.printf \"%d %d %d %d \\n%!\" i j k l\n",
|
|
"\n",
|
|
" \n",
|
|
"let strings = \n",
|
|
" Format.printf \"|I> -> |J> : %a |\\n@.\" Excitation.pp (Excitation.of_det ki kj) ;\n",
|
|
" generate_alphas ki kj 2 1 2 2\n",
|
|
" |> Array.of_list\n",
|
|
" |> Array.mapi (fun kk alpha -> alpha_to_string alpha)\n",
|
|
" |> Array.to_list\n",
|
|
" |> List.sort_uniq compare\n",
|
|
" |> Array.of_list\n",
|
|
"\n",
|
|
"let _ = Array.iteri (fun i x -> Printf.printf \"%d %s \\n%!\" i x) strings\n",
|
|
"\n",
|
|
"let _ =\n",
|
|
" let v =\n",
|
|
" let alphas =\n",
|
|
" generate_alphas ki kj 2 1 2 2\n",
|
|
" (*\n",
|
|
" |> List.filter (fun alpha ->\n",
|
|
" let x = alpha_to_string alpha in\n",
|
|
" x = strings.(6)\n",
|
|
" )\n",
|
|
" *)\n",
|
|
" in\n",
|
|
" (*\n",
|
|
" List.iter alpha_debug alphas ;\n",
|
|
" Printf.printf \"\\n%!\";\n",
|
|
" *)\n",
|
|
" compute_HaaF ki alphas kj \n",
|
|
" in\n",
|
|
" let x = (integral_value ki kj) in\n",
|
|
" Printf.printf \"%20.8e %20.8e %20.8e\\n%!\" x v (v-. x)\n"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"# 12. 2 2 22"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let _ = png_image \"2_2_22.png\""
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"$|J\\rangle = \\hat{T}_{ij}^{kl}|I\\rangle$\n",
|
|
"\n",
|
|
"$$\n",
|
|
"\\sum_{b}\\sum_{a<b}\n",
|
|
" \\langle i j || a b \\rangle \n",
|
|
" \\left[ ab || kj \\right]\n",
|
|
"$$"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let integral_value ki kj = \n",
|
|
" let h, h', p, p', s, s', phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Double (phase,\n",
|
|
" { hole=h ; particle=p ; spin=s },\n",
|
|
" { hole=h'; particle=p'; spin=s'}) ) -> h, h', p, p', s, s', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
"\n",
|
|
" let result = \n",
|
|
" if s <> s' then (* Alpha-Beta *)\n",
|
|
" sum mos_cabs (fun b -> \n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" h_two h h' a b s s' *. f_two a b p p' s s'\n",
|
|
" )) \n",
|
|
" else (* Alpha-Alpha / Beta-Beta *)\n",
|
|
" sum mos_cabs (fun b -> \n",
|
|
" sum mos_cabs (fun a -> if b >= a then 0. else\n",
|
|
" h_two h h' a b s s' *. f_two a b p p' s s'\n",
|
|
" )) \n",
|
|
" in\n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
" \n",
|
|
"\n",
|
|
"let _ = check 100 integral_value 2 2 2 2"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"# 13. 3 1 2 2"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let _ = png_image \"3_1_22.png\""
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "markdown",
|
|
"metadata": {},
|
|
"source": [
|
|
"$|J\\rangle = \\hat{T}_{ijm}^{kln}|I\\rangle$\n",
|
|
"\n",
|
|
"$\\sum_{a}\n",
|
|
" \\hat{T}_{ij}^{al} \\hat{T}_{am}^{kn} \n",
|
|
" + \\hat{T}_{ij}^{ka} \\hat{T}_{am}^{ln} \n",
|
|
" + \\hat{T}_{im}^{ka} \\hat{T}_{ja}^{ln} \n",
|
|
" + \\hat{T}_{im}^{an} \\hat{T}_{aj}^{kl} \n",
|
|
" + \\hat{T}_{jm}^{an} \\hat{T}_{ia}^{kl} \n",
|
|
" + \\hat{T}_{jm}^{la} \\hat{T}_{ia}^{kn} \n",
|
|
"$\n",
|
|
"\n",
|
|
"$$\n",
|
|
"\\sum_{a} \\langle i j || a l \\rangle \\left[ a m || k n \\right] +\n",
|
|
" \\langle i j || k a \\rangle \\left[ a m || l n \\right] +\n",
|
|
" \\langle i m || k a \\rangle \\left[ j a || l n \\right] +\n",
|
|
" \\langle i m || a n \\rangle \\left[ a j || k l \\right] +\n",
|
|
" \\langle j m || a n \\rangle \\left[ i a || k l \\right] +\n",
|
|
" \\langle j m || l a \\rangle \\left[ i a || k n \\right] \n",
|
|
"$$"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {},
|
|
"outputs": [],
|
|
"source": [
|
|
"let integral_value ki kj = \n",
|
|
" let i, j, m, k, l, n, s1, s2, s3, phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Triple (phase,\n",
|
|
" { hole=h1 ; particle=p1 ; spin=s1 },\n",
|
|
" { hole=h2 ; particle=p2 ; spin=s2 },\n",
|
|
" { hole=h3 ; particle=p3 ; spin=s3 }) ) -> h1, h2, h3, p1, p2, p3, s1, s2, s3, phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
"\n",
|
|
" let result = \n",
|
|
" let open Spin in \n",
|
|
" match s1, s2, s3 with\n",
|
|
" | Alfa, Alfa, Alfa\n",
|
|
" | Beta, Beta, Beta -> \n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" h_two i j a k s1 s2 *. f_two m a l n s3 s3 \n",
|
|
" +. h_two i j a n s1 s2 *. f_two m a k l s3 s2 \n",
|
|
" +. h_two i m a l s1 s3 *. f_two j a k n s2 s3 \n",
|
|
" +. h_two j m a k s2 s3 *. f_two i a l n s1 s3 \n",
|
|
" +. h_two j m a n s2 s3 *. f_two i a k l s1 s2 \n",
|
|
" -. h_two i j a l s1 s2 *. f_two m a k n s3 s3 \n",
|
|
" -. h_two i m a k s1 s3 *. f_two j a l n s2 s3 \n",
|
|
" -. h_two i m a n s1 s3 *. f_two j a k l s2 s2 \n",
|
|
" -. h_two j m a l s2 s3 *. f_two i a k n s1 s3 )\n",
|
|
" | Alfa, Alfa, Beta\n",
|
|
" | Beta, Beta, Alfa -> \n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" h_two i j a l s1 s2 *. f_two a m k n s1 s3\n",
|
|
" +. h_two i m k a s1 s3 *. f_two j a l n s2 s3\n",
|
|
" +. h_two j m a n s2 s3 *. f_two i a k l s1 s2 \n",
|
|
" +. h_two j m l a s2 s3 *. f_two i a k n s1 s3\n",
|
|
" -. h_two i j a k s1 s2 *. f_two a m l n s1 s3\n",
|
|
" -. h_two i m a n s1 s3 *. f_two j a k l s2 s2 \n",
|
|
" -. h_two i m l a s1 s3 *. f_two j a k n s2 s3\n",
|
|
" -. h_two j m k a s2 s3 *. f_two i a l n s1 s3\n",
|
|
" ) \n",
|
|
" | Alfa, Beta, Beta\n",
|
|
" | Beta, Alfa, Alfa -> \n",
|
|
" sum mos_cabs (fun a -> \n",
|
|
" h_two i j a l s1 s2 *. f_two a m k n s1 s3 \n",
|
|
" +. h_two i m a n s1 s3 *. f_two a j k l s1 s2 \n",
|
|
" +. h_two i m k a s1 s3 *. f_two j a l n s2 s3 \n",
|
|
" +. h_two j m a n s2 s3 *. f_two i a k l s1 s2 \n",
|
|
" -. h_two i j a n s1 s2 *. f_two a m k l s1 s2 \n",
|
|
" -. h_two i j k a s1 s2 *. f_two m a l n s2 s3 \n",
|
|
" -. h_two i m a l s1 s3 *. f_two a j k n s1 s3 \n",
|
|
" -. h_two j m a l s2 s3 *. f_two i a k n s1 s3 \n",
|
|
" ) \n",
|
|
" | Beta, Alfa, Beta\n",
|
|
" | Alfa, Beta, Alfa -> assert false (*TODO *)\n",
|
|
" in\n",
|
|
" match phase with\n",
|
|
" | Phase.Pos -> result\n",
|
|
" | Phase.Neg -> -. result\n",
|
|
" \n",
|
|
"\n",
|
|
"let _ = check 200 integral_value 3 1 2 2"
|
|
]
|
|
},
|
|
{
|
|
"cell_type": "code",
|
|
"execution_count": null,
|
|
"metadata": {
|
|
"scrolled": false
|
|
},
|
|
"outputs": [],
|
|
"source": [
|
|
"let ki = det_I.(129)\n",
|
|
"let kj = det_I.(349)\n",
|
|
"\n",
|
|
"let alpha_to_string alpha = \n",
|
|
" \n",
|
|
" let exc0 = Array.init (aux_num+1) (fun _ -> [|\"-\";\"-\"|]) in\n",
|
|
" \n",
|
|
" let i, j, m, k, l, n, s, s', s'', phase =\n",
|
|
" match Excitation.of_det ki kj with\n",
|
|
" | Excitation.(Triple (phase,\n",
|
|
" { hole ; particle ; spin },\n",
|
|
" {hole=hole' ; particle=particle' ; spin=spin' }, \n",
|
|
" {hole=hole''; particle=particle''; spin=spin''} )) ->\n",
|
|
" hole, hole', hole'', particle, particle', particle'', spin, spin', spin'', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" let spin = function\n",
|
|
" | Spin.Alfa -> 0\n",
|
|
" | _ -> 1\n",
|
|
" in\n",
|
|
" exc0.(i).(spin s ) <- \"i\" \n",
|
|
" ; exc0.(j).(spin s' ) <- \"j\" \n",
|
|
" ; exc0.(k).(spin s ) <- \"k\" \n",
|
|
" ; exc0.(l).(spin s' ) <- \"l\" \n",
|
|
" ; exc0.(m).(spin s'') <- \"m\" \n",
|
|
" ; exc0.(n).(spin s'') <- \"n\" \n",
|
|
" ;\n",
|
|
" let s0, s0', s0'' = s, s', s'' in\n",
|
|
" \n",
|
|
" let i, j, k, l, s, s', p1 =\n",
|
|
" match Excitation.of_det ki alpha with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" \n",
|
|
" if exc0.(i).(spin s ) = \"-\" then exc0.(i).(spin s ) <- \"p\";\n",
|
|
" if exc0.(j).(spin s') = \"-\" then exc0.(j).(spin s') <- \"p\";\n",
|
|
" if exc0.(k).(spin s ) = \"-\" then exc0.(k).(spin s ) <- if k > mo_num then \"a\" else \"q\";\n",
|
|
" if exc0.(l).(spin s') = \"-\" then exc0.(l).(spin s') <- if l > mo_num then \"a\" else \"q\";\n",
|
|
" \n",
|
|
" let string_h = \n",
|
|
" Printf.sprintf \"h_two %s %s %s %s %s %s *. \" \n",
|
|
" exc0.(i).(spin s )\n",
|
|
" exc0.(j).(spin s')\n",
|
|
" exc0.(k).(spin s )\n",
|
|
" exc0.(l).(spin s')\n",
|
|
" (if s = s0 then \"s \" else if s = s0' then \"s'\" else \"s''\")\n",
|
|
" (if s' = s0' then \"s'\" else if s = s0'' then \"s''\" else \"s\" )\n",
|
|
" in \n",
|
|
" \n",
|
|
" let i, j, k, l, s, s', p2 =\n",
|
|
" match Excitation.of_det alpha kj with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" \n",
|
|
" let string_f = \n",
|
|
" Printf.sprintf \"f_two %s %s %s %s %s %s\" \n",
|
|
" exc0.(i).(spin s )\n",
|
|
" exc0.(j).(spin s')\n",
|
|
" exc0.(k).(spin s )\n",
|
|
" exc0.(l).(spin s')\n",
|
|
" (if s = s0 then \"s \" else if s = s0' then \"s'\" else \"s''\")\n",
|
|
" (if s' = s0' then \"s'\" else if s = s0'' then \"s''\" else \"s\" )\n",
|
|
" in\n",
|
|
" (*\n",
|
|
" Format.printf \"|I> -> |a> : %a | %s\\n@.\" Excitation.pp (Excitation.of_det ki alpha) string_h ;\n",
|
|
" Format.printf \"|a> -> |J> : %a | %s\\n@.\" Excitation.pp (Excitation.of_det alpha kj) string_f ;\n",
|
|
" *)\n",
|
|
"\n",
|
|
" \n",
|
|
" let sign = \n",
|
|
" if Phase.add p1 p2 = phase then \"+.\" else \"-.\"\n",
|
|
" in\n",
|
|
" sign ^ string_h ^ string_f\n",
|
|
" \n",
|
|
"\n",
|
|
"let alpha_debug alpha = \n",
|
|
" \n",
|
|
" let i, j, k, l, s, s', p1 =\n",
|
|
" match Excitation.of_det ki alpha with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" Printf.printf \"%d %d %d %d \" i j k l;\n",
|
|
" \n",
|
|
" let i, j, k, l, s, s', p2 =\n",
|
|
" match Excitation.of_det alpha kj with\n",
|
|
" | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->\n",
|
|
" hole, hole', particle, particle', spin, spin', phase\n",
|
|
" | _ -> assert false\n",
|
|
" in\n",
|
|
" (*\n",
|
|
" Format.printf \"|I> -> |a> : %a | \\n@.\" Excitation.pp (Excitation.of_det ki alpha) ;\n",
|
|
" Format.printf \"|a> -> |J> : %a | \\n@.\" Excitation.pp (Excitation.of_det alpha kj) ;\n",
|
|
" *)\n",
|
|
" Printf.printf \"%d %d %d %d \\n%!\" i j k l\n",
|
|
"\n",
|
|
" \n",
|
|
"let strings = \n",
|
|
" Format.printf \"|I> -> |J> : %a |\\n@.\" Excitation.pp (Excitation.of_det ki kj) ;\n",
|
|
" generate_alphas ki kj 3 1 2 2\n",
|
|
" |> Array.of_list\n",
|
|
" |> Array.mapi (fun kk alpha -> alpha_to_string alpha)\n",
|
|
" |> Array.to_list\n",
|
|
" |> List.sort_uniq compare\n",
|
|
" |> Array.of_list\n",
|
|
"\n",
|
|
"let _ = Array.iteri (fun i x -> Printf.printf \"%d %s \\n%!\" i x) strings\n",
|
|
"\n",
|
|
"let _ =\n",
|
|
" let v =\n",
|
|
" let alphas =\n",
|
|
" generate_alphas ki kj 3 1 2 2\n",
|
|
" (*\n",
|
|
" |> List.filter (fun alpha ->\n",
|
|
" let x = alpha_to_string alpha in\n",
|
|
" x = strings.(6)\n",
|
|
" )\n",
|
|
" *)\n",
|
|
" in\n",
|
|
" (*\n",
|
|
" List.iter alpha_debug alphas ;\n",
|
|
" Printf.printf \"\\n%!\";\n",
|
|
" *)\n",
|
|
" compute_HaaF ki alphas kj \n",
|
|
" in\n",
|
|
" let x = (integral_value ki kj) in\n",
|
|
" Printf.printf \"%20.8e %20.8e %20.8e\\n%!\" x v (v-. x)\n"
|
|
]
|
|
},
|
|
{
|
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|
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|
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|
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|
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|
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"name": "ocaml-jupyter"
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