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Working on nb

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This commit is contained in:
Anthony Scemama 2019-12-03 09:13:57 +01:00
parent acb2314be4
commit a03cf66eab
4 changed files with 294 additions and 131 deletions
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6
MOBasis/MOBasis.ml
View File

@ -156,15 +156,15 @@ let of_mo_basis simulation other =
let pp_mo ?(start=1) ?finish ppf t = let pp ?(start=1) ?(finish=0) ppf t =
let open Lacaml.Io in let open Lacaml.Io in
let rows = Mat.dim1 t.mo_coef let rows = Mat.dim1 t.mo_coef
and cols = Mat.dim2 t.mo_coef and cols = Mat.dim2 t.mo_coef
in in
let finish = let finish =
match finish with match finish with
| None -> cols | 0 -> cols
| Some x -> x | x -> x
in in
let rec aux first = let rec aux first =

2
MOBasis/MOBasis.mli
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@ -72,6 +72,6 @@ val of_mo_basis : Simulation.t -> t -> t
(** {1 Printers} *) (** {1 Printers} *)
val pp_mo : ?start:int -> ?finish:int -> Format.formatter -> t -> unit val pp : ?start:int -> ?finish:int -> Format.formatter -> t -> unit

389
Notebooks/F12_matrix.ipynb
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@ -17,9 +17,7 @@
{ {
"cell_type": "code", "cell_type": "code",
"execution_count": 1, "execution_count": 1,
"metadata": { "metadata": {},
"collapsed": true
},
"outputs": [ "outputs": [
{ {
"name": "stdout", "name": "stdout",
@ -42,51 +40,51 @@
"name": "stderr", "name": "stderr",
"output_type": "stream", "output_type": "stream",
"text": [ "text": [
"/home/scemama/qp2/external/opam/4.07.1/lib/bytes: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/bytes: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/base64: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/base64: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/base64/base64.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/base64/base64.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/compiler-libs: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/ocaml/compiler-libs: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/compiler-libs/ocamlcommon.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/ocaml/compiler-libs/ocamlcommon.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/result: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/result: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/result/result.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/result/result.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/ppx_deriving/runtime: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/ppx_deriving/runtime: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/ppx_deriving/runtime/ppx_deriving_runtime.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/ppx_deriving/runtime/ppx_deriving_runtime.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/ppx_deriving_yojson/runtime: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/ppx_deriving_yojson/runtime: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/ppx_deriving_yojson/runtime/ppx_deriving_yojson_runtime.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/ppx_deriving_yojson/runtime/ppx_deriving_yojson_runtime.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/unix.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/ocaml/unix.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/uuidm: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/uuidm: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/uuidm/uuidm.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/uuidm/uuidm.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/easy-format: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/easy-format: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/easy-format/easy_format.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/easy-format/easy_format.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/biniou: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/biniou: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/biniou/biniou.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/biniou/biniou.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/yojson: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/yojson: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/yojson/yojson.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/yojson/yojson.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/jupyter: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/jupyter: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/jupyter/jupyter.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/jupyter/jupyter.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/jupyter/notebook: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/jupyter/notebook: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/jupyter/notebook/jupyter_notebook.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/jupyter/notebook/jupyter_notebook.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/bigarray.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/ocaml/bigarray.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/lacaml: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/lacaml: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/lacaml/lacaml.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/lacaml/lacaml.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/astring: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/astring: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/astring/astring.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/astring/astring.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/cmdliner: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/cmdliner: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/cmdliner/cmdliner.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/cmdliner/cmdliner.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/seq: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/seq: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/stdlib-shims: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/stdlib-shims: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/stdlib-shims/stdlib_shims.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/stdlib-shims/stdlib_shims.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/fmt: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/fmt: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/fmt/fmt.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/fmt/fmt.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/fmt/fmt_cli.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/fmt/fmt_cli.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/fmt/fmt_tty.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/fmt/fmt_tty.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/alcotest: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/alcotest: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/alcotest/alcotest.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/alcotest/alcotest.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/str.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/ocaml/str.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/zarith: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/zarith: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/zarith/zarith.cma: loaded\n", "/home/scemama/qp2/external/opam/default/lib/zarith/zarith.cma: loaded\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/getopt: added to search path\n", "/home/scemama/qp2/external/opam/default/lib/getopt: added to search path\n",
"/home/scemama/qp2/external/opam/4.07.1/lib/getopt/getopt.cma: loaded\n" "/home/scemama/qp2/external/opam/default/lib/getopt/getopt.cma: loaded\n"
] ]
} }
], ],
@ -131,6 +129,8 @@
"#load_rec \"Simulation.cmo\";;\n", "#load_rec \"Simulation.cmo\";;\n",
"#load_rec \"Simulation.cmo\";;\n", "#load_rec \"Simulation.cmo\";;\n",
"#load_rec \"HartreeFock.cmo\";;\n", "#load_rec \"HartreeFock.cmo\";;\n",
"#load_rec \"MOBasis.cmo\";;\n",
"#load_rec \"F12CI.cmo\";;\n",
"\n", "\n",
"open Lacaml.D;;" "open Lacaml.D;;"
] ]
@ -146,7 +146,18 @@
"cell_type": "code", "cell_type": "code",
"execution_count": 3, "execution_count": 3,
"metadata": {}, "metadata": {},
"outputs": [], "outputs": [
{
"data": {
"text/plain": [
"val f : Format.formatter -> MOBasis.t -> unit = <fun>\n"
]
},
"execution_count": 3,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [ "source": [
"#install_printer AngularMomentum.pp_string ;;\n", "#install_printer AngularMomentum.pp_string ;;\n",
"#install_printer Basis.pp ;;\n", "#install_printer Basis.pp ;;\n",
@ -158,7 +169,9 @@
"#install_printer Util.pp_float_array;;\n", "#install_printer Util.pp_float_array;;\n",
"#install_printer Util.pp_matrix;;\n", "#install_printer Util.pp_matrix;;\n",
"#install_printer HartreeFock.pp ;;\n", "#install_printer HartreeFock.pp ;;\n",
"#install_printer Fock.pp ;;\n" "#install_printer Fock.pp ;;\n",
"let f ppf t = MOBasis.pp ~start:1 ~finish:0 ppf t ;;\n",
"#install_printer f;;\n"
] ]
}, },
{ {
@ -210,6 +223,26 @@
"metadata": {}, "metadata": {},
"output_type": "execute_result" "output_type": "execute_result"
}, },
{
"data": {
"text/plain": [
"val multiplicity : int = 1\n"
]
},
"execution_count": 4,
"metadata": {},
"output_type": "execute_result"
},
{
"data": {
"text/plain": [
"val state : int = 1\n"
]
},
"execution_count": 4,
"metadata": {},
"output_type": "execute_result"
},
{ {
"data": { "data": {
"text/plain": [ "text/plain": [
@ -384,16 +417,6 @@
"metadata": {}, "metadata": {},
"output_type": "execute_result" "output_type": "execute_result"
}, },
{
"data": {
"text/plain": [
"val multiplicity : int = 1\n"
]
},
"execution_count": 4,
"metadata": {},
"output_type": "execute_result"
},
{ {
"data": { "data": {
"text/plain": [ "text/plain": [
@ -409,12 +432,13 @@
"let basis_filename = \"/home/scemama/qp2/data/basis/cc-pvdz\" \n", "let basis_filename = \"/home/scemama/qp2/data/basis/cc-pvdz\" \n",
"let aux_basis_filename = \"/home/scemama/qp2/data/basis/cc-pvtz\" \n", "let aux_basis_filename = \"/home/scemama/qp2/data/basis/cc-pvtz\" \n",
"let nuclei = Nuclei.of_zmt_string \"be\" \n", "let nuclei = Nuclei.of_zmt_string \"be\" \n",
"let multiplicity = 1\n",
"let state = 1\n",
"\n", "\n",
"let basis = Basis.of_nuclei_and_basis_filenames ~nuclei [basis_filename] \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 aux_basis = Basis.of_nuclei_and_basis_filenames ~nuclei (basis_filename :: aux_basis_filename :: []) \n",
"let f12 = F12factor.gaussian_geminal 1.0 \n", "let f12 = F12factor.gaussian_geminal 1.0 \n",
"let charge = 0 \n", "let charge = 0 \n",
"let multiplicity = 1 \n",
"\n", "\n",
"\n", "\n",
"let simulation =\n", "let simulation =\n",
@ -428,49 +452,56 @@
"cell_type": "markdown", "cell_type": "markdown",
"metadata": {}, "metadata": {},
"source": [ "source": [
"## Hartree-Fock" "### Hartree-Fock"
] ]
}, },
{ {
"cell_type": "code", "cell_type": "code",
"execution_count": 7, "execution_count": 5,
"metadata": {}, "metadata": {},
"outputs": [ "outputs": [
{ {
"name": "stdout", "name": "stdout",
"output_type": "stream", "output_type": "stream",
"text": [ "text": [
"21 significant shell pairs computed in 0.055000 seconds\n",
"1\n",
"2\n",
"3\n",
"6\n",
"9\n",
"Computed ERIs in 0.238291 seconds\n",
"MOs =\n", "MOs =\n",
"\n", "\n",
"\n", "\n",
" -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n",
" 1 1.0006 0.00028918 -0 -0 0\n", " 1 1.0006 0.00028918 0 0 0\n",
" 2 0.00576322 1.00367 -7.13815E-16 -0 0\n", " 2 0.00576322 1.00367 0 1.02041E-15 1.08506E-15\n",
" 3 -0.00181801 0.582215 4.68436E-16 -6.48338E-16 0\n", " 3 -0.00181801 0.582215 0 -8.39813E-16 -8.40021E-16\n",
" ... ... ... ... ...\n", " ... ... ... ... ...\n",
" 13 -0.00209072 -0.00172308 -0 -0 0\n", " 13 -0.00209072 -0.00172308 9.60612E-16 0 0\n",
" 14 -0 -0 -0 -0 0\n", " 14 0 -0 0 0 0\n",
" 15 -0.00209072 -0.00172308 -0 -8.65517E-16 0\n", " 15 -0.00209072 -0.00172308 -1.26705E-15 0 4.17104E-16\n",
" \n", " \n",
"\n", "\n",
" -- 6 -- -- 7 -- -- 8 -- -- 9 -- -- 10 --\n", " -- 6 -- -- 7 -- -- 8 -- -- 9 -- -- 10 --\n",
" 1 0.549926 -7.88204E-16 0 0 -5.10457E-16\n", " 1 0.549926 0 -2.88529E-15 -0 8.58482E-16\n",
" 2 2.77214 -4.20928E-15 0 -8.18142E-16 -6.26457E-16\n", " 2 2.77214 0 -1.582E-14 -0 3.81097E-15\n",
" 3 -1.826 2.68321E-15 0 0 4.82834E-15\n", " 3 -1.826 0 9.32169E-15 -0 -3.39771E-15\n",
" ... ... ... ... ...\n", " ... ... ... ... ...\n",
" 13 0.224421 0 0 0 -0.995373\n", " 13 0.224421 0 -1.20926E-15 -0 -0.0220572\n",
" 14 -0 0 0 0 -0.00304009\n", " 14 0 0 -0 -1.20416E-15 0.0718784\n",
" 15 0.224421 0 0 0 0.534433\n", " 15 0.224421 0 -0 -0 0.847943\n",
" \n", " \n",
"\n", "\n",
" -- 11 -- -- 12 -- -- 13 -- -- 14 -- -- 15 --\n", " -- 11 -- -- 12 -- -- 13 -- -- 14 -- -- 15 --\n",
" 1 -8.47272E-16 4.18722E-16 0 0 0.516133\n", " 1 -1.28321E-15 0 0 0 0.516133\n",
" 2 -7.29877E-15 3.26085E-15 -5.13582E-16 0 4.52711\n", " 2 -1.06861E-14 0 1.77725E-15 0 4.52711\n",
" 3 -1.53999E-15 0 0 0 1.08073\n", " 3 -1.84016E-15 0 1.31997E-15 0 1.08073\n",
" ... ... ... ... ...\n", " ... ... ... ... ...\n",
" 13 0.0741226 0.0584492 -0.01795 0.000120624 -1.45115\n", " 13 -0.964125 -0.0163169 0.262399 0.0292786 -1.45115\n",
" 14 0.00668622 0.201298 0.848372 -0.489582 0\n", " 14 0.0475417 0.0403496 0.0724528 0.992822 -0\n",
" 15 0.750441 -0.380516 0.0792247 -0.0122393 -1.45115\n", " 15 0.406875 0.061849 -0.328775 -0.0593936 -1.45115\n",
" \n" " \n"
] ]
}, },
@ -493,23 +524,23 @@
" 6 -14.57232209 5.0392e-03 0.3675\n", " 6 -14.57232209 5.0392e-03 0.3675\n",
" 7 -14.57235521 2.2956e-03 0.3674\n", " 7 -14.57235521 2.2956e-03 0.3674\n",
" 8 -14.57236154 1.0293e-03 0.3673\n", " 8 -14.57236154 1.0293e-03 0.3673\n",
" 9 -14.57236304 4.1738e-08 0.3673\n", " 9 -14.57236304 1.3825e-08 0.3673\n",
" 10 -14.57236304 4.9181e-09 0.3673\n", " 10 -14.57236304 1.6054e-09 0.3673\n",
" ------------------------------------------------------------\n", " ------------------------------------------------------------\n",
"\n", "\n",
"\n", "\n",
" ============================================================\n", " ============================================================\n",
" One-electron energy -19.0610711155\n", " One-electron energy -19.0610711219\n",
" Kinetic 14.5598880887\n", " Kinetic 14.5598880943\n",
" Potential -33.6209592042\n", " Potential -33.6209592162\n",
" -------------------------------------------------------- \n", " -------------------------------------------------------- \n",
" Two-electron energy 4.4887080772\n", " Two-electron energy 4.4887080836\n",
" Coulomb 7.1543328046\n", " Coulomb 7.1543328124\n",
" Exchange -2.6656247274\n", " Exchange -2.6656247288\n",
" -------------------------------------------------------- \n", " -------------------------------------------------------- \n",
" HF HOMO -8.4100296422\n", " HF HOMO -8.4100296256\n",
" HF LUMO 1.5842692336\n", " HF LUMO 1.5842692516\n",
" HF LUMO-LUMO 9.9942988758\n", " HF LUMO-LUMO 9.9942988772\n",
" -------------------------------------------------------- \n", " -------------------------------------------------------- \n",
" Electronic energy -14.5723630383\n", " Electronic energy -14.5723630383\n",
" Nuclear repulsion 0.0000000000\n", " Nuclear repulsion 0.0000000000\n",
@ -519,46 +550,178 @@
"\n" "\n"
] ]
}, },
"execution_count": 7, "execution_count": 5,
"metadata": {},
"output_type": "execute_result"
},
{
"data": {
"text/plain": [
"val mo_basis : MOBasis.t =\n",
" Eigenvalues: -4.732765 -0.309063 0.058221 0.058221 0.058221 \n",
" -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n",
" 1 1.0006 0.00028918 0 0 0\n",
" 2 0.00576322 1.00367 0 1.02041E-15 1.08506E-15\n",
" 3 -0.00181801 0.582215 0 -8.39813E-16 -8.40021E-16\n",
" ... ... ... ... ...\n",
" 13 -0.00209072 -0.00172308 9.60612E-16 0 0\n",
" 14 0 -0 0 0 0\n",
" 15 -0.00209072 -0.00172308 -1.26705E-15 0 4.17104E-16\n",
" \n",
" Eigenvalues: 0.277480 0.350137 0.350137 0.350137 0.650740 \n",
" -- 6 -- -- 7 -- -- 8 -- -- 9 -- -- 10 --\n",
" 1 0.549926 0 -2.88529E-15 -0 8.58482E-16\n",
" 2 2.77214 0 -1.582E-14 -0 3.81097E-15\n",
" 3 -1.826 0 9.32169E-15 -0 -3.39771E-15\n",
" ... ... ... ... ...\n",
" 13 0.224421 0 -1.20926E-15 -0 -0.0220572\n",
" 14 0 0 -0 -1.20416E-15 0.0718784\n",
" 15 0.224421 0 -0 -0 0.847943\n",
" \n",
" Eigenvalues: 0.650740 0.650740 0.650740 0.650740 1.188790 \n",
" -- 11 -- -- 12 -- -- 13 -- -- 14 -- -- 15 --\n",
" 1 -1.28321E-15 0 0 0 0.516133\n",
" 2 -1.06861E-14 0 1.77725E-15 0 4.52711\n",
" 3 -1.84016E-15 0 1.31997E-15 0 1.08073\n",
" ... ... ... ... ...\n",
" 13 -0.964125 -0.0163169 0.262399 0.0292786 -1.45115\n",
" 14 0.0475417 0.0403496 0.0724528 0.992822 -0\n",
" 15 0.406875 0.061849 -0.328775 -0.0593936 -1.45115\n",
" \n",
" \n"
]
},
"execution_count": 5,
"metadata": {}, "metadata": {},
"output_type": "execute_result" "output_type": "execute_result"
} }
], ],
"source": [ "source": [
"let hf = \n", "let hf = HartreeFock.make ~guess:`Hcore simulation ;;\n",
" HartreeFock.make ~guess:`Hcore simulation \n" "\n",
"let mo_basis = MOBasis.of_hartree_fock hf"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"### FCI-F12"
] ]
}, },
{ {
"cell_type": "code", "cell_type": "code",
"execution_count": 8, "execution_count": 21,
"metadata": {}, "metadata": {},
"outputs": [ "outputs": [
{ {
"data": { "name": "stdout",
"text/plain": [ "output_type": "stream",
"val ints : ERI.t = <abstr>\n" "text": [
"Number of determinants : 105 105 11025\n"
] ]
}, },
"execution_count": 8,
"metadata": {},
"output_type": "execute_result"
},
{ {
"data": { "name": "stderr",
"text/plain": [ "output_type": "stream",
"- : float = 0.\n" "text": [
"4-idx transformation \n",
"15 / 15\n"
] ]
}, },
"execution_count": 8, {
"metadata": {}, "name": "stdout",
"output_type": "execute_result" "output_type": "stream",
"text": [
"136 significant shell pairs computed in 2.999540 seconds\n",
"1\n",
"2\n",
"3\n",
"6\n",
"9\n",
"15\n",
"16\n",
"17\n",
"18\n",
"19\n",
"22\n",
"25\n",
"28\n",
"34\n",
"40\n",
"Computed ERIs in 110.013171 seconds\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"4-idx transformation \n",
"44 / 44\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"136 significant shell pairs computed in 0.279177 seconds\n",
"1\n",
"2\n",
"3\n",
"6\n",
"9\n",
"15\n",
"16\n",
"17\n",
"18\n",
"19\n",
"22\n",
"25\n",
"28\n",
"34\n",
"40\n",
"Computed ERIs in 8.198963 seconds\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"4-idx transformation \n",
"44 / 44\n",
"Computing HF12 integrals\n"
]
},
{
"ename": "error",
"evalue": "runtime_error",
"output_type": "error",
"traceback": [
"\u001b[31mException: Invalid_argument \"index out of bounds\".\nRaised by primitive operation at unknown location\nCalled from file \"CI/CIMatrixElement.ml\", line 37, characters 47-66\nCalled from file \"list.ml\", line 117, characters 24-34\nCalled from file \"CI/CIMatrixElement.ml\", line 37, characters 8-76\nCalled from file \"list.ml\", line 88, characters 20-23\nCalled from file \"CI/CI.ml\", line 64, characters 2-54\nCalled from file \"CI/CI.ml\", line 641, characters 12-44\nCalled from file \"src/vec4_D.ml\", line 57, characters 29-32\nCalled from file \"camlinternalLazy.ml\", line 27, characters 17-27\nRe-raised at file \"camlinternalLazy.ml\", line 34, characters 10-11\nCalled from file \"CI/CI.ml\", line 687, characters 8-112\nCalled from file \"camlinternalLazy.ml\", line 27, characters 17-27\nRe-raised at file \"camlinternalLazy.ml\", line 34, characters 10-11\nCalled from unknown location\nCalled from file \"[21]\", line 2, characters 4-85\nCalled from file \"toplevel/toploop.ml\", line 180, characters 17-56\n\u001b[0m"
]
} }
], ],
"source": [ "source": [
"let ints = Simulation.ao_basis simulation\n", "let fcif12 =\n",
"|> AOBasis.ee_ints ;;\n", " F12CI.make ~simulation ~frozen_core:false ~mo_basis ~aux_basis_filename ~state ()\n"
"ERI.get_phys ints 1 1 1 4" ]
},
{
"cell_type": "code",
"execution_count": 7,
"metadata": {},
"outputs": [
{
"ename": "error",
"evalue": "compile_error",
"output_type": "error",
"traceback": [
"\u001b[32mFile \"[7]\", line 1, characters 0-1:\n\u001b[31mError: Syntax error\n\u001b[36m 1: \u001b[30m\u001b[4m%\u001b[0m\u001b[30mload_ext itikz\u001b[0m\n"
]
}
],
"source": [
"%load_ext itikz"
] ]
}, },
{ {
@ -571,7 +734,7 @@
], ],
"metadata": { "metadata": {
"kernelspec": { "kernelspec": {
"display_name": "OCaml 4.07.1", "display_name": "OCaml default",
"language": "OCaml", "language": "OCaml",
"name": "ocaml-jupyter" "name": "ocaml-jupyter"
}, },

2
run_fci_f12.ml
View File

@ -93,7 +93,7 @@ let () =
in in
let hf = HartreeFock.make simulation in let hf = HartreeFock.make simulation in
Format.fprintf ppf "@[%a@]@." HartreeFock.pp_hf hf; Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
let mo_basis = let mo_basis =
MOBasis.of_hartree_fock hf MOBasis.of_hartree_fock hf