mirror of https://gitlab.com/scemama/QCaml.git
Working on nb
This commit is contained in:
parent
acb2314be4
commit
a03cf66eab
|
|
@ -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 rows = Mat.dim1 t.mo_coef
|
||||
and cols = Mat.dim2 t.mo_coef
|
||||
in
|
||||
let finish =
|
||||
match finish with
|
||||
| None -> cols
|
||||
| Some x -> x
|
||||
| 0 -> cols
|
||||
| x -> x
|
||||
in
|
||||
|
||||
let rec aux first =
|
||||
|
|
|
|||
|
|
@ -72,6 +72,6 @@ val of_mo_basis : Simulation.t -> t -> t
|
|||
|
||||
(** {1 Printers} *)
|
||||
|
||||
val pp_mo : ?start:int -> ?finish:int -> Format.formatter -> t -> unit
|
||||
val pp : ?start:int -> ?finish:int -> Format.formatter -> t -> unit
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -17,9 +17,7 @@
|
|||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 1,
|
||||
"metadata": {
|
||||
"collapsed": true
|
||||
},
|
||||
"metadata": {},
|
||||
"outputs": [
|
||||
{
|
||||
"name": "stdout",
|
||||
|
|
@ -42,51 +40,51 @@
|
|||
"name": "stderr",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"/home/scemama/qp2/external/opam/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/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/4.07.1/lib/getopt/getopt.cma: loaded\n"
|
||||
"/home/scemama/qp2/external/opam/default/lib/bytes: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/base64: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/base64/base64.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/ocaml/compiler-libs: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/ocaml/compiler-libs/ocamlcommon.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/result: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/result/result.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/ppx_deriving/runtime: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/ppx_deriving/runtime/ppx_deriving_runtime.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/ppx_deriving_yojson/runtime: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/ppx_deriving_yojson/runtime/ppx_deriving_yojson_runtime.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/ocaml/unix.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/uuidm: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/uuidm/uuidm.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/easy-format: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/easy-format/easy_format.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/biniou: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/biniou/biniou.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/yojson: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/yojson/yojson.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/jupyter: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/jupyter/jupyter.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/jupyter/notebook: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/jupyter/notebook/jupyter_notebook.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/ocaml/bigarray.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/lacaml: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/lacaml/lacaml.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/astring: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/astring/astring.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/cmdliner: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/cmdliner/cmdliner.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/seq: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/stdlib-shims: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/stdlib-shims/stdlib_shims.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/fmt: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/fmt/fmt.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/fmt/fmt_cli.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/fmt/fmt_tty.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/alcotest: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/alcotest/alcotest.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/ocaml/str.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/zarith: added to search path\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/zarith/zarith.cma: loaded\n",
|
||||
"/home/scemama/qp2/external/opam/default/lib/getopt: added to search path\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 \"HartreeFock.cmo\";;\n",
|
||||
"#load_rec \"MOBasis.cmo\";;\n",
|
||||
"#load_rec \"F12CI.cmo\";;\n",
|
||||
"\n",
|
||||
"open Lacaml.D;;"
|
||||
]
|
||||
|
|
@ -146,7 +146,18 @@
|
|||
"cell_type": "code",
|
||||
"execution_count": 3,
|
||||
"metadata": {},
|
||||
"outputs": [],
|
||||
"outputs": [
|
||||
{
|
||||
"data": {
|
||||
"text/plain": [
|
||||
"val f : Format.formatter -> MOBasis.t -> unit = <fun>\n"
|
||||
]
|
||||
},
|
||||
"execution_count": 3,
|
||||
"metadata": {},
|
||||
"output_type": "execute_result"
|
||||
}
|
||||
],
|
||||
"source": [
|
||||
"#install_printer AngularMomentum.pp_string ;;\n",
|
||||
"#install_printer Basis.pp ;;\n",
|
||||
|
|
@ -158,7 +169,9 @@
|
|||
"#install_printer Util.pp_float_array;;\n",
|
||||
"#install_printer Util.pp_matrix;;\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": {},
|
||||
"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": {
|
||||
"text/plain": [
|
||||
|
|
@ -384,16 +417,6 @@
|
|||
"metadata": {},
|
||||
"output_type": "execute_result"
|
||||
},
|
||||
{
|
||||
"data": {
|
||||
"text/plain": [
|
||||
"val multiplicity : int = 1\n"
|
||||
]
|
||||
},
|
||||
"execution_count": 4,
|
||||
"metadata": {},
|
||||
"output_type": "execute_result"
|
||||
},
|
||||
{
|
||||
"data": {
|
||||
"text/plain": [
|
||||
|
|
@ -409,12 +432,13 @@
|
|||
"let basis_filename = \"/home/scemama/qp2/data/basis/cc-pvdz\" \n",
|
||||
"let aux_basis_filename = \"/home/scemama/qp2/data/basis/cc-pvtz\" \n",
|
||||
"let nuclei = Nuclei.of_zmt_string \"be\" \n",
|
||||
"let multiplicity = 1\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",
|
||||
"let multiplicity = 1 \n",
|
||||
"\n",
|
||||
"\n",
|
||||
"let simulation =\n",
|
||||
|
|
@ -428,49 +452,56 @@
|
|||
"cell_type": "markdown",
|
||||
"metadata": {},
|
||||
"source": [
|
||||
"## Hartree-Fock"
|
||||
"### Hartree-Fock"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 7,
|
||||
"execution_count": 5,
|
||||
"metadata": {},
|
||||
"outputs": [
|
||||
{
|
||||
"name": "stdout",
|
||||
"output_type": "stream",
|
||||
"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",
|
||||
"\n",
|
||||
"\n",
|
||||
" -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n",
|
||||
" 1 1.0006 0.00028918 -0 -0 0\n",
|
||||
" 2 0.00576322 1.00367 -7.13815E-16 -0 0\n",
|
||||
" 3 -0.00181801 0.582215 4.68436E-16 -6.48338E-16 0\n",
|
||||
" ... ... ... ... ...\n",
|
||||
" 13 -0.00209072 -0.00172308 -0 -0 0\n",
|
||||
" 14 -0 -0 -0 -0 0\n",
|
||||
" 15 -0.00209072 -0.00172308 -0 -8.65517E-16 0\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",
|
||||
"\n",
|
||||
" -- 6 -- -- 7 -- -- 8 -- -- 9 -- -- 10 --\n",
|
||||
" 1 0.549926 -7.88204E-16 0 0 -5.10457E-16\n",
|
||||
" 2 2.77214 -4.20928E-15 0 -8.18142E-16 -6.26457E-16\n",
|
||||
" 3 -1.826 2.68321E-15 0 0 4.82834E-15\n",
|
||||
" ... ... ... ... ...\n",
|
||||
" 13 0.224421 0 0 0 -0.995373\n",
|
||||
" 14 -0 0 0 0 -0.00304009\n",
|
||||
" 15 0.224421 0 0 0 0.534433\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",
|
||||
"\n",
|
||||
" -- 11 -- -- 12 -- -- 13 -- -- 14 -- -- 15 --\n",
|
||||
" 1 -8.47272E-16 4.18722E-16 0 0 0.516133\n",
|
||||
" 2 -7.29877E-15 3.26085E-15 -5.13582E-16 0 4.52711\n",
|
||||
" 3 -1.53999E-15 0 0 0 1.08073\n",
|
||||
" ... ... ... ... ...\n",
|
||||
" 13 0.0741226 0.0584492 -0.01795 0.000120624 -1.45115\n",
|
||||
" 14 0.00668622 0.201298 0.848372 -0.489582 0\n",
|
||||
" 15 0.750441 -0.380516 0.0792247 -0.0122393 -1.45115\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"
|
||||
]
|
||||
},
|
||||
|
|
@ -493,23 +524,23 @@
|
|||
" 6 -14.57232209 5.0392e-03 0.3675\n",
|
||||
" 7 -14.57235521 2.2956e-03 0.3674\n",
|
||||
" 8 -14.57236154 1.0293e-03 0.3673\n",
|
||||
" 9 -14.57236304 4.1738e-08 0.3673\n",
|
||||
" 10 -14.57236304 4.9181e-09 0.3673\n",
|
||||
" 9 -14.57236304 1.3825e-08 0.3673\n",
|
||||
" 10 -14.57236304 1.6054e-09 0.3673\n",
|
||||
" ------------------------------------------------------------\n",
|
||||
"\n",
|
||||
"\n",
|
||||
" ============================================================\n",
|
||||
" One-electron energy -19.0610711155\n",
|
||||
" Kinetic 14.5598880887\n",
|
||||
" Potential -33.6209592042\n",
|
||||
" One-electron energy -19.0610711219\n",
|
||||
" Kinetic 14.5598880943\n",
|
||||
" Potential -33.6209592162\n",
|
||||
" -------------------------------------------------------- \n",
|
||||
" Two-electron energy 4.4887080772\n",
|
||||
" Coulomb 7.1543328046\n",
|
||||
" Exchange -2.6656247274\n",
|
||||
" Two-electron energy 4.4887080836\n",
|
||||
" Coulomb 7.1543328124\n",
|
||||
" Exchange -2.6656247288\n",
|
||||
" -------------------------------------------------------- \n",
|
||||
" HF HOMO -8.4100296422\n",
|
||||
" HF LUMO 1.5842692336\n",
|
||||
" HF LUMO-LUMO 9.9942988758\n",
|
||||
" HF HOMO -8.4100296256\n",
|
||||
" HF LUMO 1.5842692516\n",
|
||||
" HF LUMO-LUMO 9.9942988772\n",
|
||||
" -------------------------------------------------------- \n",
|
||||
" Electronic energy -14.5723630383\n",
|
||||
" Nuclear repulsion 0.0000000000\n",
|
||||
|
|
@ -519,46 +550,178 @@
|
|||
"\n"
|
||||
]
|
||||
},
|
||||
"execution_count": 7,
|
||||
"metadata": {},
|
||||
"output_type": "execute_result"
|
||||
}
|
||||
],
|
||||
"source": [
|
||||
"let hf = \n",
|
||||
" HartreeFock.make ~guess:`Hcore simulation \n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": 8,
|
||||
"metadata": {},
|
||||
"outputs": [
|
||||
{
|
||||
"data": {
|
||||
"text/plain": [
|
||||
"val ints : ERI.t = <abstr>\n"
|
||||
]
|
||||
},
|
||||
"execution_count": 8,
|
||||
"execution_count": 5,
|
||||
"metadata": {},
|
||||
"output_type": "execute_result"
|
||||
},
|
||||
{
|
||||
"data": {
|
||||
"text/plain": [
|
||||
"- : float = 0.\n"
|
||||
"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": 8,
|
||||
"execution_count": 5,
|
||||
"metadata": {},
|
||||
"output_type": "execute_result"
|
||||
}
|
||||
],
|
||||
"source": [
|
||||
"let ints = Simulation.ao_basis simulation\n",
|
||||
"|> AOBasis.ee_ints ;;\n",
|
||||
"ERI.get_phys ints 1 1 1 4"
|
||||
"let hf = 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",
|
||||
"execution_count": 21,
|
||||
"metadata": {},
|
||||
"outputs": [
|
||||
{
|
||||
"name": "stdout",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"Number of determinants : 105 105 11025\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "stderr",
|
||||
"output_type": "stream",
|
||||
"text": [
|
||||
"4-idx transformation \n",
|
||||
"15 / 15\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"name": "stdout",
|
||||
"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": [
|
||||
"let fcif12 =\n",
|
||||
" F12CI.make ~simulation ~frozen_core:false ~mo_basis ~aux_basis_filename ~state ()\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"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": {
|
||||
"kernelspec": {
|
||||
"display_name": "OCaml 4.07.1",
|
||||
"display_name": "OCaml default",
|
||||
"language": "OCaml",
|
||||
"name": "ocaml-jupyter"
|
||||
},
|
||||
|
|
|
|||
|
|
@ -93,7 +93,7 @@ let () =
|
|||
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 =
|
||||
MOBasis.of_hartree_fock hf
|
||||
|
|
|
|||
Loading…
Reference in New Issue