mirror of https://gitlab.com/scemama/QCaml.git
Finished F12Fast notebook
This commit is contained in:
parent
42f8edc594
commit
85a4425a6e
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@ -1308,7 +1308,6 @@
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" | _ -> assert false\n",
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" in\n",
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" \n",
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" (* MOs unoccupied in both I and J *)\n",
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" let mos_novirt, mos_novirt' =\n",
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" let alfa = \n",
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" let i = Spindeterminant.bitstring @@ Determinant.alfa ki in\n",
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@ -1410,103 +1409,424 @@
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 129,
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"metadata": {},
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"outputs": [],
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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 m_2112_1H_2Fa :\n",
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" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
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" <abstr>\n"
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]
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},
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"execution_count": 129,
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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 m_2112_1H_2Fb :\n",
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" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
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" <abstr>\n"
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]
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},
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"execution_count": 129,
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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 m_2112_2Ha_2Fa :\n",
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" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
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" <abstr>\n"
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]
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},
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"execution_count": 129,
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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 m_2112_2Hb_2Fa :\n",
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" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
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" <abstr>\n"
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]
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},
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"execution_count": 129,
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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 m_2112_2Ha_2Fb :\n",
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" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
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" <abstr>\n"
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]
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},
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"execution_count": 129,
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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 m_2121_2Ha_2Fa :\n",
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" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
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" <abstr>\n"
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]
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},
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"execution_count": 129,
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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 m_2121_2Hb_2Fa :\n",
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" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
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" <abstr>\n"
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]
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},
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"execution_count": 129,
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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 m_2121_2Ha_2Fb :\n",
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" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
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" <abstr>\n"
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]
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},
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"execution_count": 129,
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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 m_2122_2Ha_2Fa_ij :\n",
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" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
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" <abstr>\n"
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]
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},
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"execution_count": 129,
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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 m_2122_2Hb_2Fb_ij :\n",
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" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
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" <abstr>\n"
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]
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},
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"execution_count": 129,
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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 m_2122_2Hb_2Fb_ij2 :\n",
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" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
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" <abstr>\n"
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]
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},
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"execution_count": 129,
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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 m_2122_2Ha_2Fa_ij2 :\n",
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" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
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" <abstr>\n"
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]
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},
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"execution_count": 129,
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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 m_2122_2Ha_2Fa_nv :\n",
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" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
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" <abstr>\n"
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]
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},
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"execution_count": 129,
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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 m_2122_2Hb_2Fb_nv :\n",
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" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
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" <abstr>\n"
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]
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},
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"execution_count": 129,
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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 m_2122_2Hb_2Fb_nv2 :\n",
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" (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n",
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" <abstr>\n"
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]
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},
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"execution_count": 129,
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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 integral_value : Determinant.t -> Determinant.t -> float = <fun>\n"
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]
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},
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"execution_count": 129,
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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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"Checking ... \n",
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" - 10 %\n",
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" - 20 %\n",
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" - 30 %\n",
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" - 40 %\n",
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" - 50 %\n",
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" - 60 %\n",
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" - 70 %\n",
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" - 80 %\n",
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" - 90 %\n",
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" - 100 %\n",
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"OK: (2, 45) | 2.332967e-02 2.332967e-02 | 2.428613e-17 | cpu : 109.679883 0.039116\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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"- : unit = ()\n"
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]
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},
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"execution_count": 129,
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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 ki : Determinant.t =\n",
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" phase:+1\n",
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" a:+1 +--++-----------------------------------------------------------\n",
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" b:+1 +++-------------------------------------------------------------\n",
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"\n"
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]
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},
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"execution_count": 129,
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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 kj : Determinant.t =\n",
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" phase:+1\n",
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" a:+1 +-+-+-----------------------------------------------------------\n",
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" b:+1 ++-+------------------------------------------------------------\n",
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"\n"
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]
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},
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"execution_count": 129,
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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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"- : float = 0.000896378780435275082\n"
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]
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},
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"execution_count": 129,
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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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"- : float = 0.000896378780435274107\n"
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]
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},
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"execution_count": 129,
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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 m_2112_1H_2Fa =\n",
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" array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->\n",
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" sum mos_cabs (fun a ->\n",
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" h_one i a Spin.Alfa *. f_two a j k l Spin.Alfa Spin.Alfa +.\n",
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" h_one j a Spin.Alfa *. f_two i a k l Spin.Alfa Spin.Alfa )\n",
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" h_one j a Spin.Alfa *. f_two i a k l Spin.Alfa Spin.Alfa +. \n",
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" h_two i j a l Spin.Alfa Spin.Alfa *. f_one a k Spin.Alfa +.\n",
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" h_two i j k a Spin.Alfa Spin.Alfa *. f_one a l Spin.Alfa +.\n",
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" sum mos_in (fun m -> -. h_two i j a m Spin.Alfa Spin.Alfa *.\n",
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" f_two m a k l Spin.Alfa Spin.Alfa) +.\n",
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" sum mos_cabs (fun b -> if b >= a then 0. else\n",
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" h_two i j a b Spin.Alfa Spin.Alfa *. f_two a b k l Spin.Alfa Spin.Alfa \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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"let m_2112_1H_2Fb =\n",
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" array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->\n",
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" sum mos_cabs (fun a ->\n",
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" h_one i a Spin.Alfa *. f_two a j k l Spin.Alfa Spin.Beta +.\n",
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" h_one j a Spin.Alfa *. f_two i a k l Spin.Alfa Spin.Beta)\n",
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" h_one j a Spin.Alfa *. f_two i a k l Spin.Alfa Spin.Beta +.\n",
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" h_two i j a l Spin.Alfa Spin.Beta *. f_one a k Spin.Alfa +.\n",
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" h_two i j k a Spin.Alfa Spin.Beta *. f_one a l Spin.Alfa +.\n",
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" sum mos_in (fun m ->\n",
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" h_two i j a m Spin.Alfa Spin.Beta *. f_two a m k l Spin.Alfa Spin.Beta +.\n",
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" h_two i j m a Spin.Alfa Spin.Beta *. f_two m a k l Spin.Alfa Spin.Beta ) +.\n",
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" sum mos_cabs (fun b -> \n",
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" h_two i j a b Spin.Alfa Spin.Beta *. f_two a b k l Spin.Alfa Spin.Beta \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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"let m_2112_2Ha_2Fa =\n",
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" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
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" array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->\n",
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" sum mos_cabs (fun a ->\n",
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" h_two i n a n Spin.Alfa Spin.Alfa *.\n",
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" f_two a j k l Spin.Alfa Spin.Alfa )\n",
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" h_two i n a n Spin.Alfa Spin.Alfa *. f_two a j k l Spin.Alfa Spin.Alfa +. \n",
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" h_two j n a n Spin.Alfa Spin.Alfa *. f_two a i l k Spin.Alfa Spin.Alfa \n",
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" )\n",
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" )\n",
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" \n",
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"let m_2112_2Hb_2Fa =\n",
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" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
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" array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->\n",
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" sum mos_cabs (fun a ->\n",
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" h_two i n a n Spin.Alfa Spin.Beta *.\n",
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" f_two a j k l Spin.Alfa Spin.Alfa )\n",
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" h_two i n a n Spin.Alfa Spin.Beta *. f_two a j k l Spin.Alfa Spin.Alfa +.\n",
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" h_two j n a n Spin.Alfa Spin.Beta *. f_two a i l k Spin.Alfa Spin.Alfa \n",
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" )\n",
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" )\n",
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" \n",
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"let m_2112_2Ha_2Fb =\n",
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" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
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" array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->\n",
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" sum mos_cabs (fun a ->\n",
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" h_two i n a n Spin.Alfa Spin.Alfa *.\n",
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" f_two a j k l Spin.Alfa Spin.Beta )\n",
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" h_two i n a n Spin.Alfa Spin.Alfa *. f_two a j k l Spin.Alfa Spin.Beta +.\n",
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" h_two j n a n Spin.Alfa Spin.Beta *. f_two a i l k Spin.Alfa Spin.Beta )\n",
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" )\n",
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" \n",
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"let m_2112_2Hb_2Fb =\n",
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" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
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" sum mos_cabs (fun a ->\n",
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" h_two i n a n Spin.Alfa Spin.Beta *.\n",
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" f_two a j k l Spin.Alfa Spin.Beta )\n",
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" )\n",
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" \n",
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"\n",
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"let m_2121_2Ha_1F =\n",
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" array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->\n",
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" sum mos_cabs (fun a ->\n",
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" h_two i j a l Spin.Alfa Spin.Alfa *. f_one a k Spin.Alfa +.\n",
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" h_two i j k a Spin.Alfa Spin.Alfa *. f_one a l Spin.Alfa)\n",
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" )\n",
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"\n",
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"let m_2121_2Hb_1F =\n",
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" array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->\n",
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" sum mos_cabs (fun a ->\n",
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" h_two i j a l Spin.Alfa Spin.Beta *. f_one a k Spin.Alfa +.\n",
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" h_two i j k a Spin.Alfa Spin.Beta *. f_one a l Spin.Alfa)\n",
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" )\n",
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"\n",
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"let m_2121_2Ha_2Fa =\n",
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" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
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" array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->\n",
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" sum mos_cabs (fun a ->\n",
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" h_two i j a l Spin.Alfa Spin.Alfa *.\n",
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" f_two a n k n Spin.Alfa Spin.Alfa )\n",
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" h_two i j a l Spin.Alfa Spin.Alfa *. f_two a n k n Spin.Alfa Spin.Alfa +.\n",
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" h_two j i a k Spin.Alfa Spin.Alfa *. f_two a n l n Spin.Alfa Spin.Alfa \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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"let m_2121_2Hb_2Fa =\n",
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" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
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" array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->\n",
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" sum mos_cabs (fun a ->\n",
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" h_two i j a l Spin.Alfa Spin.Beta *.\n",
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" f_two a n k n Spin.Alfa Spin.Alfa )\n",
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" h_two i j a l Spin.Alfa Spin.Beta *. f_two a n k n Spin.Alfa Spin.Alfa +.\n",
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" h_two j i a k Spin.Alfa Spin.Beta *. f_two a n l n Spin.Alfa Spin.Beta \n",
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" )\n",
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" )\n",
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" \n",
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"let m_2121_2Ha_2Fb =\n",
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" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
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" array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->\n",
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" sum mos_cabs (fun a ->\n",
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" h_two i j a l Spin.Alfa Spin.Alfa *.\n",
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" f_two a n k n Spin.Alfa Spin.Beta )\n",
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" h_two i j a l Spin.Alfa Spin.Alfa *. f_two a n k n Spin.Alfa Spin.Beta +.\n",
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" h_two j i a k Spin.Alfa Spin.Alfa *. f_two a n l n Spin.Alfa Spin.Beta \n",
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" )\n",
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" )\n",
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" \n",
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"let m_2121_2Hb_2Fb =\n",
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" array_5_init mo_num mo_num mo_num mo_num mo_num (fun i j k l n ->\n",
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"\n",
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"let m_2122_2Ha_2Fa_ij =\n",
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" let s = Spin.Alfa in\n",
|
||||
" array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->\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",
|
||||
" 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",
|
||||
" )\n",
|
||||
" "
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": null,
|
||||
"metadata": {},
|
||||
"outputs": [],
|
||||
"source": [
|
||||
" \n",
|
||||
"let m_2122_2Hb_2Fb_ij =\n",
|
||||
" let s, s' = Spin.(Alfa, Beta) in\n",
|
||||
" array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->\n",
|
||||
" sum mos_cabs (fun a ->\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",
|
||||
" )\n",
|
||||
" \n",
|
||||
"let m_2122_2Hb_2Fb_ij2 =\n",
|
||||
" let s, s' = Spin.(Alfa, Beta) in\n",
|
||||
" array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->\n",
|
||||
" sum mos_cabs (fun a ->\n",
|
||||
" -. h_two i n a l s s' *. f_two a j k n s s' +.\n",
|
||||
" (if n < j then\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",
|
||||
" 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",
|
||||
" )\n",
|
||||
" )\n",
|
||||
" )\n",
|
||||
" \n",
|
||||
"let m_2122_2Ha_2Fa_ij2 =\n",
|
||||
" let s, s' = Spin.(Alfa, Beta) in\n",
|
||||
" array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->\n",
|
||||
" sum mos_cabs (fun a ->\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",
|
||||
" \n",
|
||||
"let m_2122_2Ha_2Fa_nv =\n",
|
||||
" let s = Spin.Alfa in\n",
|
||||
" array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->\n",
|
||||
" sum mos_cabs (fun a -> h_two i j a n s s *. f_two n a k l s s ) ) \n",
|
||||
" \n",
|
||||
" \n",
|
||||
" \n",
|
||||
"let m_2122_2Hb_2Fb_nv =\n",
|
||||
" let s, s' = Spin.(Alfa, Beta) in\n",
|
||||
" array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->\n",
|
||||
" sum mos_cabs (fun a -> -. h_two i j a n s s' *. f_two a n k l s s' ) ) \n",
|
||||
" \n",
|
||||
"let m_2122_2Hb_2Fb_nv2 =\n",
|
||||
" let s, s' = Spin.(Alfa, Beta) in\n",
|
||||
" array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->\n",
|
||||
" sum mos_cabs (fun a -> -. h_two i j n a s s' *. f_two n a k l s s' ) ) \n",
|
||||
" \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",
|
||||
|
|
@ -1541,158 +1861,59 @@
|
|||
" | Spin.Alfa -> alfa, beta\n",
|
||||
" | Spin.Beta -> beta, alfa\n",
|
||||
" in\n",
|
||||
"\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",
|
||||
" \n",
|
||||
" let mos_novirt, mos_novirt' =\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.logor 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.logor i j)\n",
|
||||
" in\n",
|
||||
" match s with\n",
|
||||
" | Spin.Alfa -> alfa, beta\n",
|
||||
" | Spin.Beta -> beta, alfa\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",
|
||||
" \n",
|
||||
" \n",
|
||||
" let result = \n",
|
||||
" let result = \n",
|
||||
" if s = s' then\n",
|
||||
" let s'' = Spin.other s in\n",
|
||||
" m_2112_1H_2Fa.{i,j,k,l} +. \n",
|
||||
" sum mos_i (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_i' (fun n ->\n",
|
||||
" m_2112_2Hb_2Fa.{i,j,k,l,n} +. m_2112_2Hb_2Fa.{j,i,l,k,n}\n",
|
||||
" ) +.\n",
|
||||
" m_2121_2Ha_1F.{i,j,k,l} +. \n",
|
||||
" sum mos_j (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_j' (fun n ->\n",
|
||||
" m_2121_2Ha_2Fb.{i,j,k,l,n} +. m_2121_2Ha_2Fb.{j,i,l,k,n}\n",
|
||||
" ) +.\n",
|
||||
" sum mos_cabs (fun a -> \n",
|
||||
" sum mos_ij (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_ij' (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",
|
||||
" sum mos_i (fun n -> m_2112_2Ha_2Fa.{n,i,j,k,l} ) +.\n",
|
||||
" sum mos_i' (fun n -> m_2112_2Hb_2Fa.{n,i,j,k,l} ) +.\n",
|
||||
" sum mos_j (fun n -> m_2121_2Ha_2Fa.{n,i,j,k,l} ) +.\n",
|
||||
" sum mos_j' (fun n -> m_2121_2Ha_2Fb.{n,i,j,k,l} ) +.\n",
|
||||
" sum mos_ij (fun n -> m_2122_2Ha_2Fa_ij.{n,i,j,k,l} ) +. \n",
|
||||
" sum mos_ij' (fun n -> m_2122_2Ha_2Fa_ij2.{n,i,j,k,l} ) +. \n",
|
||||
" sum mos_novirt (fun n -> m_2122_2Ha_2Fa_nv.{n,i,j,k,l} ) \n",
|
||||
" else\n",
|
||||
" m_2112_1H_2Fb.{i,j,k,l} +.\n",
|
||||
" sum mos_i (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_i' (fun n ->\n",
|
||||
" m_2112_2Hb_2Fb.{i,j,k,l,n} +. m_2112_2Ha_2Fb.{j,i,l,k,n}\n",
|
||||
" ) +.\n",
|
||||
" m_2121_2Hb_1F.{i,j,k,l} +.\n",
|
||||
" sum mos_j (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_j' (fun n ->\n",
|
||||
" m_2121_2Hb_2Fb.{i,j,k,l,n} +. m_2121_2Hb_2Fa.{j,i,l,k,n}\n",
|
||||
" ) +.\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_ij (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_ij' (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_ij' (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_ij' (fun n -> \n",
|
||||
" -. h_two i n a l s s' *. f_two a j k n s s'\n",
|
||||
" )\n",
|
||||
" )\n",
|
||||
" m_2112_1H_2Fb.{i,j,k,l} +. \n",
|
||||
" sum mos_i (fun n -> m_2112_2Ha_2Fb.{n,i,j,k,l} ) +.\n",
|
||||
" sum mos_i' (fun n -> m_2112_2Ha_2Fb.{n,j,i,l,k} ) +.\n",
|
||||
" sum mos_j (fun n -> m_2121_2Hb_2Fa.{n,i,j,k,l} ) +.\n",
|
||||
" sum mos_j' (fun n -> m_2121_2Hb_2Fa.{n,j,i,l,k} ) +.\n",
|
||||
" sum mos_novirt'(fun n -> m_2122_2Hb_2Fb_nv.{n,i,j,k,l} ) +.\n",
|
||||
" sum mos_novirt (fun n -> m_2122_2Hb_2Fb_nv2.{n,i,j,k,l} )+.\n",
|
||||
" sum mos_ij (fun n -> m_2122_2Hb_2Fb_ij.{n,i,j,k,l} ) +. \n",
|
||||
" sum mos_ij' (fun n -> m_2122_2Hb_2Fb_ij2.{n,i,j,k,l} ) \n",
|
||||
" in\n",
|
||||
"\n",
|
||||
" match phase with\n",
|
||||
" | Phase.Pos -> result\n",
|
||||
" | Phase.Neg -> -. result\n",
|
||||
" \n",
|
||||
"let _ = check 100 integral_value 2 \n",
|
||||
"\n",
|
||||
"let _ = check 100 integral_value 2 1 \n",
|
||||
"(*\n",
|
||||
"\n",
|
||||
"let ki = det_I.(2)\n",
|
||||
"let kj = det_I.(33)\n",
|
||||
"let ki = det_I.(7)\n",
|
||||
"let kj = det_I.(89)\n",
|
||||
"\n",
|
||||
"let _ = integral_value ki kj\n",
|
||||
"let _ = \n",
|
||||
" let alphas = generate_alphas ki kj 2 1\n",
|
||||
" let alphas = generate_alphas ki kj 2 \n",
|
||||
" in compute_HaaF ki alphas kj\n",
|
||||
"*)"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "markdown",
|
||||
"metadata": {},
|
||||
"source": [
|
||||
"# 12. 2 2 "
|
||||
]
|
||||
},
|
||||
{
|
||||
"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"
|
||||
"\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
|
|
@ -1704,9 +1925,48 @@
|
|||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": null,
|
||||
"execution_count": 130,
|
||||
"metadata": {},
|
||||
"outputs": [],
|
||||
"outputs": [
|
||||
{
|
||||
"data": {
|
||||
"text/plain": [
|
||||
"val integral_value : Determinant.t -> Determinant.t -> float = <fun>\n"
|
||||
]
|
||||
},
|
||||
"execution_count": 130,
|
||||
"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: (13, 52) | 6.122906e-04 6.122906e-04 | 3.252607e-19 | cpu : 77.238524 0.119682\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"data": {
|
||||
"text/plain": [
|
||||
"- : unit = ()\n"
|
||||
]
|
||||
},
|
||||
"execution_count": 130,
|
||||
"metadata": {},
|
||||
"output_type": "execute_result"
|
||||
}
|
||||
],
|
||||
"source": [
|
||||
"let integral_value ki kj = \n",
|
||||
" let i, j, m, k, l, n, s1, s2, s3, phase =\n",
|
||||
|
|
@ -1765,7 +2025,14 @@
|
|||
" | Phase.Neg -> -. result\n",
|
||||
" \n",
|
||||
"\n",
|
||||
"let _ = check 200 integral_value 3 "
|
||||
"let _ = check 100 integral_value 3 "
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "markdown",
|
||||
"metadata": {},
|
||||
"source": [
|
||||
"---------------------------"
|
||||
]
|
||||
},
|
||||
{
|
||||
|
|
@ -1909,13 +2176,6 @@
|
|||
" let x = (integral_value ki kj) in\n",
|
||||
" Printf.printf \"%20.8e %20.8e %20.8e\\n%!\" x v (v-. x)\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
"cell_type": "code",
|
||||
"execution_count": null,
|
||||
"metadata": {},
|
||||
"outputs": [],
|
||||
"source": []
|
||||
}
|
||||
],
|
||||
"metadata": {
|
||||
|
|
|
|||
Loading…
Reference in New Issue