From e6a25d11153976125e18bec918892ce73aae2c13 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 21 Apr 2020 12:11:38 +0200
Subject: [PATCH] Data

---
 Data/Jastrow.ipynb                            |   396 +
 .../H2O/H2O-cc-pcvTz-multidet.wfj_J1.H.dat    | 10000 ++++++++++++++++
 .../H2O/H2O-cc-pcvTz-multidet.wfj_J1.H.pdf    |   Bin 0 -> 16667 bytes
 .../H2O-cc-pcvTz-multidet.wfj_J1.H_exp.dat    | 10000 ++++++++++++++++
 .../H2O-cc-pcvTz-multidet.wfj_J1.H_exp.pdf    |   Bin 0 -> 16685 bytes
 .../H2O/H2O-cc-pcvTz-multidet.wfj_J1.O.dat    | 10000 ++++++++++++++++
 .../H2O/H2O-cc-pcvTz-multidet.wfj_J1.O.pdf    |   Bin 0 -> 17053 bytes
 .../H2O-cc-pcvTz-multidet.wfj_J1.O_exp.dat    | 10000 ++++++++++++++++
 .../H2O-cc-pcvTz-multidet.wfj_J1.O_exp.pdf    |   Bin 0 -> 17490 bytes
 .../H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud.dat   | 10000 ++++++++++++++++
 .../H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud.pdf   |   Bin 0 -> 16847 bytes
 .../H2O-cc-pcvTz-multidet.wfj_J2.ud_exp.dat   | 10000 ++++++++++++++++
 .../H2O-cc-pcvTz-multidet.wfj_J2.ud_exp.pdf   |   Bin 0 -> 17023 bytes
 .../H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu.dat   | 10000 ++++++++++++++++
 .../H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu.pdf   |   Bin 0 -> 17336 bytes
 .../H2O-cc-pcvTz-multidet.wfj_J2.uu_exp.dat   | 10000 ++++++++++++++++
 .../H2O-cc-pcvTz-multidet.wfj_J2.uu_exp.pdf   |   Bin 0 -> 17111 bytes
 .../H2O/H2O-cc-pcvTz.wfj-1det_J1.H.dat        | 10000 ++++++++++++++++
 .../H2O/H2O-cc-pcvTz.wfj-1det_J1.H.pdf        |   Bin 0 -> 19005 bytes
 .../H2O/H2O-cc-pcvTz.wfj-1det_J1.H_exp.dat    | 10000 ++++++++++++++++
 .../H2O/H2O-cc-pcvTz.wfj-1det_J1.H_exp.pdf    |   Bin 0 -> 19276 bytes
 .../H2O/H2O-cc-pcvTz.wfj-1det_J1.O.dat        | 10000 ++++++++++++++++
 .../H2O/H2O-cc-pcvTz.wfj-1det_J1.O.pdf        |   Bin 0 -> 17723 bytes
 .../H2O/H2O-cc-pcvTz.wfj-1det_J1.O_exp.dat    | 10000 ++++++++++++++++
 .../H2O/H2O-cc-pcvTz.wfj-1det_J1.O_exp.pdf    |   Bin 0 -> 18214 bytes
 .../H2O/H2O-cc-pcvTz.wfj-1det_J2.ud.dat       | 10000 ++++++++++++++++
 .../H2O/H2O-cc-pcvTz.wfj-1det_J2.ud.pdf       |   Bin 0 -> 16992 bytes
 .../H2O/H2O-cc-pcvTz.wfj-1det_J2.ud_exp.dat   | 10000 ++++++++++++++++
 .../H2O/H2O-cc-pcvTz.wfj-1det_J2.ud_exp.pdf   |   Bin 0 -> 17792 bytes
 .../H2O/H2O-cc-pcvTz.wfj-1det_J2.uu.dat       | 10000 ++++++++++++++++
 .../H2O/H2O-cc-pcvTz.wfj-1det_J2.uu.pdf       |   Bin 0 -> 17720 bytes
 .../H2O/H2O-cc-pcvTz.wfj-1det_J2.uu_exp.dat   | 10000 ++++++++++++++++
 .../H2O/H2O-cc-pcvTz.wfj-1det_J2.uu_exp.pdf   |   Bin 0 -> 18330 bytes
 Data/Jastrows/Jastrow.gp                      |    34 +
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H.dat      | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H.pdf      |   Bin 0 -> 16008 bytes
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H_exp.dat  | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H_exp.pdf  |   Bin 0 -> 16894 bytes
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.N.dat      | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.N.pdf      |   Bin 0 -> 15687 bytes
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.N_exp.dat  | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.N_exp.pdf  |   Bin 0 -> 16893 bytes
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud.dat     | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud.pdf     |   Bin 0 -> 14712 bytes
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud_exp.dat | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud_exp.pdf |   Bin 0 -> 16769 bytes
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.uu.dat     | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.uu.pdf     |   Bin 0 -> 15543 bytes
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.uu_exp.dat | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.uu_exp.pdf |   Bin 0 -> 16749 bytes
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.H.dat      | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.H.pdf      |   Bin 0 -> 16999 bytes
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.H_exp.dat  | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.H_exp.pdf  |   Bin 0 -> 17962 bytes
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N.dat      | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N.pdf      |   Bin 0 -> 16192 bytes
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N_exp.dat  | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N_exp.pdf  |   Bin 0 -> 16879 bytes
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud.dat     | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud.pdf     |   Bin 0 -> 15035 bytes
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud_exp.dat | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud_exp.pdf |   Bin 0 -> 16180 bytes
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.uu.dat     | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.uu.pdf     |   Bin 0 -> 15796 bytes
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.uu_exp.dat | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.uu_exp.pdf |   Bin 0 -> 16620 bytes
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.H.dat      | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.H.pdf      |   Bin 0 -> 16293 bytes
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.H_exp.dat  | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.H_exp.pdf  |   Bin 0 -> 17192 bytes
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N.dat      | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N.pdf      |   Bin 0 -> 15747 bytes
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N_exp.dat  | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N_exp.pdf  |   Bin 0 -> 17000 bytes
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud.dat     | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud.pdf     |   Bin 0 -> 14536 bytes
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud_exp.dat | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud_exp.pdf |   Bin 0 -> 15575 bytes
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.uu.dat     | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.uu.pdf     |   Bin 0 -> 15393 bytes
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.uu_exp.dat | 10000 ++++++++++++++++
 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.uu_exp.pdf |   Bin 0 -> 16521 bytes
 Data/Jastrows/data_dmc                        |    38 +
 Data/Jastrows/e_h2o_dmc.pdf                   |   Bin 0 -> 13732 bytes
 Data/Jastrows/rs-coulomb.gp                   |    22 +
 Data/Jastrows/rs-coulomb.pdf                  |   Bin 0 -> 11377 bytes
 86 files changed, 400490 insertions(+)
 create mode 100644 Data/Jastrow.ipynb
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.H.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.H.pdf
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.H_exp.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.H_exp.pdf
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.O.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.O.pdf
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.O_exp.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.O_exp.pdf
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud.pdf
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud_exp.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud_exp.pdf
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu.pdf
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu_exp.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu_exp.pdf
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H.pdf
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H_exp.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H_exp.pdf
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.O.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.O.pdf
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.O_exp.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.O_exp.pdf
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud.pdf
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud_exp.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud_exp.pdf
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.uu.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.uu.pdf
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.uu_exp.dat
 create mode 100644 Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.uu_exp.pdf
 create mode 100644 Data/Jastrows/Jastrow.gp
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H_exp.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H_exp.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.N.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.N.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.N_exp.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.N_exp.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud_exp.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud_exp.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.uu.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.uu.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.uu_exp.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.uu_exp.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.H.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.H.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.H_exp.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.H_exp.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N_exp.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N_exp.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud_exp.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud_exp.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.uu.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.uu.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.uu_exp.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.uu_exp.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.H.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.H.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.H_exp.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.H_exp.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N_exp.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N_exp.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud_exp.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud_exp.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.uu.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.uu.pdf
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.uu_exp.dat
 create mode 100644 Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.uu_exp.pdf
 create mode 100644 Data/Jastrows/data_dmc
 create mode 100644 Data/Jastrows/e_h2o_dmc.pdf
 create mode 100644 Data/Jastrows/rs-coulomb.gp
 create mode 100644 Data/Jastrows/rs-coulomb.pdf

diff --git a/Data/Jastrow.ipynb b/Data/Jastrow.ipynb
new file mode 100644
index 0000000..88b1820
--- /dev/null
+++ b/Data/Jastrow.ipynb
@@ -0,0 +1,396 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# Jastrow factors"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## H2O"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "onedet   = \"Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud_exp.dat\"\n",
+    "os = 1.-7.92535494e-01\n",
+    "\n",
+    "multidet = \"Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud_exp.dat\"\n",
+    "ms = 1.-8.59001137e-01\n",
+    "\n",
+    "onedet_H = \"Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H_exp.dat\"\n",
+    "ohs = 1.-1.03221118e+00\n",
+    "onedet_O = \"Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.O_exp.dat\"\n",
+    "oos = 1.-1.43887500e+00\n",
+    "\n",
+    "#onedet = \"Jastrows/N2H4/N2H4-tr6.wfj_J2.ud_exp.dat\"\n",
+    "#os = 1.-8.03464242e-01\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "set yrange [1:1.4]\n",
+    "set xrange [0:3]\n",
+    "set grid\n",
+    "set xlabel \"r_{12} (a.u.)\"\n",
+    "set format y \"%.2f\"\n",
+    "set format x \"%.1f\"\n",
+    "set key bottom right\n",
+    "\n",
+    "plot onedet   u 1:($2+os) w l title \"HF\"\\\n",
+    ",    multidet u 1:($2+ms) w l title \"FCI\"\n",
+    "\n",
+    "set yrange [0:1]\n",
+    "plot onedet_O  u 1:($2+oos) w l title \"O\"\\\n",
+    ",    onedet_H  u 1:($2+ohs) w l title \"H\"\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "f1(x) = exp(a_1 * x/(1. + b_1*x))\n",
+    "f2(x) = exp(a_2 * x/(1. + b_2*x))\n",
+    "f3(x) = exp(a_3 * x**2+b_3)\n",
+    "f4(x) = exp(a_4 * x**2+b_4)\n",
+    "a_1 = 0.5\n",
+    "a_2 = 0.5\n",
+    "a_3 = 0.5\n",
+    "a_4 = 0.5\n",
+    "b_1 = 1.\n",
+    "b_2 = 1.\n",
+    "b_3 = 1.\n",
+    "b_4 = 1.\n",
+    "\n",
+    "fit f1(x) onedet   u 1:($2+os) via b_1\n",
+    "fit f2(x) multidet u 1:($2+ms) via b_2\n",
+    "fit [0:1] f3(x) onedet_O   u 1:($2+oos) via a_3, b_3\n",
+    "fit [0:1] f4(x) onedet_H   u 1:($2+ohs) via a_4, b_4\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "set xrange [0:3]\n",
+    "set yrange [1.:1.3]\n",
+    "set grid\n",
+    "set xlabel \"r_{12} (a.u.)\"\n",
+    "set format y \"%.2f\"\n",
+    "set format x \"%.1f\"\n",
+    "set key bottom right\n",
+    "\n",
+    "plot onedet   u 1:($2+os) w l title \"HF\"\\\n",
+    ",    multidet u 1:($2+ms) w l title \"FCI\"\\\n",
+    ",    f1(x) title \"exp(- 0.5 r_{12} / (1. + 1.93 r_{12}))\"\\\n",
+    ",    f2(x) title \"exp(- 0.5 r_{12} / (1. + 3.99 r_{12}))\"\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "set xrange [0:1]\n",
+    "set yrange [0.6:1.]\n",
+    "set grid\n",
+    "set xlabel \"r_{12} (a.u.)\"\n",
+    "set format y \"%.2f\"\n",
+    "set format x \"%.1f\"\n",
+    "set key bottom right\n",
+    "\n",
+    "plot onedet_O   u 1:($2+oos) w l title \"O\"\\\n",
+    ",    onedet_H   u 1:($2+ohs) w l title \"H\"\\\n",
+    ",    f3(x) title \"exp(- 0.5 r_{12} / (1. + 1.93 r_{12}))\"\\\n",
+    ",    f4(x) title \"exp(- 0.5 r_{12} / (1. + 3.99 r_{12}))\"\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "#set term pdf font \"Times,15pt\"\n",
+    "#set output \"jastrow_h2o.pdf\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Range-separated Coulomb operator"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "w(x) = 1./x\n",
+    "w_lr(mu,x) = erf(mu*x)/x\n",
+    "w_sr(mu,x) = w(x) - w_lr(mu,x)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "set xrange [0:4]\n",
+    "set yrange [0:3]\n",
+    "set key top right\n",
+    "plot w(x)        title '1/r_{12}',\\\n",
+    "     w_lr(0.5,x) title '{/Symbol m}=0.5' ls 2,\\\n",
+    "     w_sr(0.5,x) notitle ls 2, \\\n",
+    "     w_lr(1.0,x) title '{/Symbol m}=1.0' ls 4,\\\n",
+    "     w_sr(1.0,x) notitle ls 4"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## DMC Energies"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "### Single-determinant"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "data = \"Jastrows/data_dmc\"\n",
+    "set key top right\n",
+    "set xrange [0:7.5]\n",
+    "set xlabel \"{/Symbol m} (a.u.)\"\n",
+    "set ylabel \"Energy (a.u.)\"\n",
+    "set format y \"%.4f\"\n",
+    "set yrange [-76.4115:-76.4095]\n",
+    "plot data index 0 u 1:5:6 w errorlines title \"1 det / cc-pVDZ\"\n",
+    "set yrange [-76.4215:-76.4195]\n",
+    "plot data index 1 u 1:5:6 w errorlines title \"1 det / cc-pVTZ\"\n",
+    "set yrange [-76.4232:-76.4212]\n",
+    "plot data index 2 u 1:5:6 w errorlines title \"1 det / cc-pVQZ\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "### Multi-determinant"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "data = \"Jastrows/data_dmc\"\n",
+    "set key top right\n",
+    "set xrange [0:7.5]\n",
+    "set xlabel \"{/Symbol m} (a.u.)\"\n",
+    "set ylabel \"Energy (a.u.)\"\n",
+    "set format y \"%.3f\"\n",
+    "set yrange [-76.44:-76.405]\n",
+    "plot data index 0 u 1:7:8 w errorlines title \"CIPSI / cc-pVDZ\", \\\n",
+    "data index 1 u 1:7:8 w errorlines title \"CIPSI / cc-pVTZ\", \\\n",
+    "data index 2 u 1:7:8 w errorlines title \"CIPSI / cc-pVQZ\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Fit $\\mu$"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "-----\n",
+    "$\\Psi(r_1,\\dots,r_N)$ is a CI trial wave function:\n",
+    "$$\n",
+    "|\\Psi \\rangle = \\sum_{I \\in \\mathcal{B}} c_I |I\\rangle\n",
+    "$$\n",
+    "When running a FN-DMC calculation, the fixed-node wave function can be written as $\\Phi(r_1,\\dots,r_N) = \\Psi(r_1,\\dots,r_N)\\times w(r_1,\\dots,r_N)$, where $w$ is a positive function, such that\n",
+    "$$\n",
+    "E = \\min_w \\frac{ \\langle w \\Psi | H | \\Psi \\rangle } {\\langle w \\Psi | \\Psi \\rangle}\n",
+    "$$"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "We want to find the change in the potential that would model the effect of the FN-DMC. This corresponds to removing some short-range potential:\n",
+    "\n",
+    "$$\n",
+    "\\frac{ \\langle w \\Psi | V_{ee} | w \\Psi \\rangle } {\\langle w \\Psi | w \\Psi \\rangle} = \n",
+    "\\frac{ \\langle \\Psi | V_{ee} - \\delta V_{ee} | \\Psi \\rangle } {\\langle \\Psi | \\Psi \\rangle} \n",
+    "$$\n",
+    "where\n",
+    "\n",
+    "$$\n",
+    "V_{ee} = \\frac{1}{r_{12}} \n",
+    "$$\n",
+    "and\n",
+    "$$\n",
+    "\\delta V_{ee} = \n",
+    "\\alpha \\left( \\frac{1}{r_{12}} - \\frac{\\text{erf}( \\mu r_{12})}{r_{12}}  \\right).\n",
+    "$$\n",
+    "\n",
+    "\n",
+    "$$\n",
+    "\\frac{ \\langle w \\Psi | V_{ee} | w \\Psi \\rangle } {\\langle w \\Psi | w \\Psi \\rangle} = \n",
+    "\\frac{ \\langle \\Psi | V_{ee} | \\Psi \\rangle } {\\langle \\Psi | \\Psi \\rangle} -\n",
+    "\\alpha \\frac{ \\langle \\Psi | V_{ee} | \\Psi \\rangle } {\\langle \\Psi | \\Psi \\rangle} +\n",
+    "\\alpha \\frac{ \\langle \\Psi | V_{ee}^{lr} | \\Psi \\rangle } {\\langle \\Psi | \\Psi \\rangle} \n",
+    "$$\n",
+    "\n",
+    "$$\n",
+    "\\frac{\\langle \\Psi | w^2 V_{ee} | \\Psi \\rangle}\n",
+    "{\\langle w \\Psi | w \\Psi \\rangle}\n",
+    "=\n",
+    "(1-\\alpha) \\langle \\Psi | V_{ee} | \\Psi \\rangle +\n",
+    "\\alpha \\langle \\Psi | V_{ee}^{lr} | \\Psi \\rangle \n",
+    "$$\n"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "$$\n",
+    "w^2 = \\left[ (1-\\alpha) + \\alpha\\, \\text{erf}(\\mu\\, r_{12}) \\right]\\langle w \\Psi | w \\Psi \\rangle\n",
+    "$$"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "To find the parameter $\\mu$, we minimize\n",
+    "$$\n",
+    "\\int \\left|a\\, \\text{erf}(\\mu\\,r_{12}) + b - w(r_{12})^2 \\right|^2 \\text{d}r_{12}\n",
+    "$$"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "set yrange [1:1.3]\n",
+    "set xrange [0:3]\n",
+    "set grid\n",
+    "set xlabel \"r_{12} (a.u.)\"\n",
+    "set format y \"%.2f\"\n",
+    "set format x \"%.1f\"\n",
+    "set key bottom right\n",
+    "\n",
+    "f(x) = (a * (erf(mu*x)) +b)\n",
+    "mu = 2.\n",
+    "b=1.\n",
+    "a = 1.\n",
+    "fit f(x) multidet u 1:( ($2+ms)**2 ) via a, b, mu\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "plot f(x), multidet u 1:( ($2+ms)**2) title \"{/Symbol m}=3.05\" w l"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "set yrange [1:1.7]\n",
+    "set xrange [0:2.5]\n",
+    "set grid\n",
+    "set xlabel \"r_{12} (a.u.)\"\n",
+    "set format y \"%.2f\"\n",
+    "set format x \"%.1f\"\n",
+    "set key bottom right\n",
+    "\n",
+    "f(x) = (a * (erf(mu*x)) +b)\n",
+    "mu = 2.\n",
+    "b=1.\n",
+    "a = 1.\n",
+    "fit f(x) onedet   u 1:( ($2+os)**2) via a, b, mu\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "plot f(x), onedet   u 1:( ($2+os)**2 ) title \"{/Symbol m}=0.94\" w l"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "gnuplot",
+   "language": "gnuplot",
+   "name": "gnuplot"
+  },
+  "language_info": {
+   "codemirror_mode": "Octave",
+   "file_extension": ".gp",
+   "help_links": [
+    {
+     "text": "MetaKernel Magics",
+     "url": "https://metakernel.readthedocs.io/en/latest/source/README.html"
+    }
+   ],
+   "mimetype": "text/x-gnuplot",
+   "name": "gnuplot"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.H.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.H.dat
new file mode 100644
index 0000000..57f2f84
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.H.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.H_exp.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.H_exp.dat
new file mode 100644
index 0000000..36bb9b9
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.H_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.H_exp.pdf b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.H_exp.pdf
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.O.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.O.dat
new file mode 100644
index 0000000..9b7dc8a
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.O.dat
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.O.pdf b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.O.pdf
new file mode 100644
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.O_exp.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.O_exp.dat
new file mode 100644
index 0000000..64f4c07
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.O_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.O_exp.pdf b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J1.O_exp.pdf
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud.dat
new file mode 100644
index 0000000..27a2644
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud.dat
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud_exp.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud_exp.dat
new file mode 100644
index 0000000..690555e
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu.dat
new file mode 100644
index 0000000..fc3686a
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu.dat
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu.pdf b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu.pdf
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu_exp.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu_exp.dat
new file mode 100644
index 0000000..6fcfd7f
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu_exp.pdf b/Data/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.uu_exp.pdf
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H.dat
new file mode 100644
index 0000000..410c4b7
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H.dat
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H.pdf b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H.pdf
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H_exp.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H_exp.dat
new file mode 100644
index 0000000..c9e6928
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H_exp.pdf b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H_exp.pdf
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.O.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.O.dat
new file mode 100644
index 0000000..dc6230a
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.O.dat
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.O_exp.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.O_exp.dat
new file mode 100644
index 0000000..870748b
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.O_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud.dat
new file mode 100644
index 0000000..7a5e40b
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud.dat
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud.pdf b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud.pdf
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud_exp.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud_exp.dat
new file mode 100644
index 0000000..fad34e1
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud_exp.pdf b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud_exp.pdf
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.uu.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.uu.dat
new file mode 100644
index 0000000..2be2442
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.uu.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.uu.pdf b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.uu.pdf
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.uu_exp.dat b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.uu_exp.dat
new file mode 100644
index 0000000..cf7d323
--- /dev/null
+++ b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.uu_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.uu_exp.pdf b/Data/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.uu_exp.pdf
new file mode 100644
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diff --git a/Data/Jastrows/Jastrow.gp b/Data/Jastrows/Jastrow.gp
new file mode 100644
index 0000000..69836ce
--- /dev/null
+++ b/Data/Jastrows/Jastrow.gp
@@ -0,0 +1,34 @@
+onedet   = "~/Anouar/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud_exp.dat"
+multidet = "~/Anouar/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud_exp.dat"
+
+
+
+#f1(x) = exp(a_1 * x/(1. + b_1*x))
+#f2(x) = exp(a_2 * x/(1. + b_2*x))
+#a_1 = 0.5
+#a_2 = 0.5
+#b_1 = 1.
+#b_2 = 1.
+#fit f1(x) onedet u 1:($2-7.92535494e-01+1.) via b_1
+#fit f2(x) multidet u 1:($2-8.59001137e-01+1.) via b_2
+
+set xrange [0:3]
+set yrange [1:1.25]
+set grid
+set xlabel "r_{12} (a.u.)"
+set format y "%.2f"
+set format x "%.1f"
+set key bottom right
+
+plot onedet   u 1:($2-7.92535494e-01+1.) w l title "HF / cc-pVTZ"\
+,    multidet u 1:($2-8.59001137e-01+1.) w l title "CIPSI / cc-pVTZ"\
+#,    f1(x) title "exp(- 0.5 r_{12} / (1. + 1.93 r_{12}))"\
+#,    f2(x) title "exp(- 0.5 r_{12} / (1. + 3.99 r_{12}))"
+
+
+set term pdf font "Times,16pt" linewidth 2.
+set output "jastrow_h2o.pdf"
+replot
+set term cairo
+
+
diff --git a/Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H.dat b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H.dat
new file mode 100644
index 0000000..0ce20bb
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H.dat
@@ -0,0 +1,10000 @@
+  0.00000000e+00 -4.16934371e-02  0.00000000e+00  7.71787153e-03
+  1.00010001e-03 -4.16934333e-02  7.72577836e-06  7.73214003e-03
+  2.00020002e-03 -4.16934217e-02  1.54658266e-05  7.74640854e-03
+  3.00030003e-03 -4.16934023e-02  2.32201449e-05  7.76067705e-03
+  4.00040004e-03 -4.16933752e-02  3.09887330e-05  7.77494555e-03
+  5.00050005e-03 -4.16933403e-02  3.87715911e-05  7.78921406e-03
+  6.00060006e-03 -4.16932977e-02  4.65687191e-05  7.80348257e-03
+  7.00070007e-03 -4.16932472e-02  5.43801171e-05  7.81775107e-03
+  8.00080008e-03 -4.16931889e-02  6.22057850e-05  7.83201958e-03
+  9.00090009e-03 -4.16931228e-02  7.00457228e-05  7.84628808e-03
+  1.00010001e-02 -4.16930488e-02  7.78999306e-05  7.86055659e-03
+  1.10011001e-02 -4.16929669e-02  8.57684083e-05  7.87482510e-03
+  1.20012001e-02 -4.16928772e-02  9.36511559e-05  7.88909360e-03
+  1.30013001e-02 -4.16927796e-02  1.01548173e-04  7.90336211e-03
+  1.40014001e-02 -4.16926741e-02  1.09459461e-04  7.91763062e-03
+  1.50015002e-02 -4.16925607e-02  1.17385018e-04  7.93189912e-03
+  1.60016002e-02 -4.16924393e-02  1.25324846e-04  7.94616763e-03
+  1.70017002e-02 -4.16923100e-02  1.33278943e-04  7.96043614e-03
+  1.80018002e-02 -4.16921727e-02  1.41247310e-04  7.97470464e-03
+  1.90019002e-02 -4.16920275e-02  1.49229947e-04  7.98897315e-03
+  2.00020002e-02 -4.16918742e-02  1.57226855e-04  8.00324166e-03
+  2.10021002e-02 -4.16917130e-02  1.65238032e-04  8.01751016e-03
+  2.20022002e-02 -4.16915437e-02  1.73263478e-04  8.03177867e-03
+  2.30023002e-02 -4.16913664e-02  1.81303195e-04  8.04604718e-03
+  2.40024002e-02 -4.16911811e-02  1.89357182e-04  8.06031568e-03
+  2.50025003e-02 -4.16909877e-02  1.97425439e-04  8.07458419e-03
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+  3.00030003e-02 -4.16898992e-02  2.37980772e-04  8.14592672e-03
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diff --git a/Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H_exp.dat b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H_exp.dat
new file mode 100644
index 0000000..89e2aab
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H_exp.pdf b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.H_exp.pdf
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diff --git a/Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.N.dat b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.N.dat
new file mode 100644
index 0000000..13440a1
--- /dev/null
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diff --git a/Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.N_exp.dat b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.N_exp.dat
new file mode 100644
index 0000000..8e06a28
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J1.N_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud.dat b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud.dat
new file mode 100644
index 0000000..f7a9e62
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud.dat
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diff --git a/Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud_exp.dat b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud_exp.dat
new file mode 100644
index 0000000..6b1b0d1
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud_exp.pdf b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.ud_exp.pdf
new file mode 100644
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new file mode 100644
index 0000000..2741667
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.uu.dat
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diff --git a/Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.uu_exp.dat b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.uu_exp.dat
new file mode 100644
index 0000000..8800692
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.uu_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.uu_exp.pdf b/Data/Jastrows/N2H4/N2H4-tr4.wfj_J2.uu_exp.pdf
new file mode 100644
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new file mode 100644
index 0000000..b738057
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.H.dat
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diff --git a/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.H_exp.dat b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.H_exp.dat
new file mode 100644
index 0000000..6e54de9
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.H_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.H_exp.pdf b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.H_exp.pdf
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diff --git a/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N.dat b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N.dat
new file mode 100644
index 0000000..3281e00
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N.dat
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diff --git a/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N.pdf b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N.pdf
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diff --git a/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N_exp.dat b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N_exp.dat
new file mode 100644
index 0000000..3c5539c
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N_exp.pdf b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J1.N_exp.pdf
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diff --git a/Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud.dat b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud.dat
new file mode 100644
index 0000000..1c3561e
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud.pdf b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud.pdf
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diff --git a/Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud_exp.dat b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud_exp.dat
new file mode 100644
index 0000000..ea878e2
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud_exp.pdf b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.ud_exp.pdf
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new file mode 100644
index 0000000..78ded7b
--- /dev/null
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diff --git a/Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.uu_exp.dat b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.uu_exp.dat
new file mode 100644
index 0000000..3e0bc0e
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.uu_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.uu_exp.pdf b/Data/Jastrows/N2H4/N2H4-tr5.wfj_J2.uu_exp.pdf
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new file mode 100644
index 0000000..740326a
--- /dev/null
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diff --git a/Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.H_exp.dat b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.H_exp.dat
new file mode 100644
index 0000000..850c011
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.H_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N.dat b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N.dat
new file mode 100644
index 0000000..09b3183
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N.dat
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diff --git a/Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N.pdf b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N.pdf
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diff --git a/Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N_exp.dat b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N_exp.dat
new file mode 100644
index 0000000..c724d7c
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J1.N_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud.dat b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud.dat
new file mode 100644
index 0000000..f2ed456
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud.dat
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diff --git a/Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud_exp.dat b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud_exp.dat
new file mode 100644
index 0000000..94199b8
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud_exp.pdf b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.ud_exp.pdf
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diff --git a/Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.uu.dat b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.uu.dat
new file mode 100644
index 0000000..1371bb1
--- /dev/null
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diff --git a/Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.uu_exp.dat b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.uu_exp.dat
new file mode 100644
index 0000000..333807f
--- /dev/null
+++ b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.uu_exp.dat
@@ -0,0 +1,10000 @@
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diff --git a/Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.uu_exp.pdf b/Data/Jastrows/N2H4/N2H4-tr6.wfj_J2.uu_exp.pdf
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HcmV?d00001

diff --git a/Data/Jastrows/data_dmc b/Data/Jastrows/data_dmc
new file mode 100644
index 0000000..ea0835e
--- /dev/null
+++ b/Data/Jastrows/data_dmc
@@ -0,0 +1,38 @@
+# mu   ndet     E(PBE)    RS-CI     DMC(1det)   DMC(RS-CI)
+
+# DZ
+0.5     2396    -76.33604445222997    -76.3441442508       -76.410018 0.000198        -76.411258 0.000383
+1.0     40963   -76.27348956941330    -76.3336831179       -76.410771 0.000218        -76.415616 0.000479
+1.5    138253   -76.20172972611051    -76.3147073528       -76.411030 0.000143        -76.418327 0.000311
+2.0    207380   -76.15446145849143    -76.3018300218       -76.410994 0.000168        -76.417751 0.000544
+2.5    311071   -76.12743299891538    -76.2963616190       -76.410997 0.000138        -76.418830 0.000320
+3.0    466607   -76.11231786534898    -76.2953530572       -76.410925 0.000175        -76.418333 0.000604
+4.0    466607   -76.09737987601412    -76.2973907108       -76.410767 0.000183        -76.417842 0.000485
+5.0    466607   -76.08892265698270    -76.299088319        -76.410719 0.000167        -76.417461 0.000481
+6.0    466607   -76.08222148947996    -76.2995315838       -76.410730 0.000172        -76.417162 0.000632
+7.0    466607   -76.07645402100390    -76.2992732268       -76.410741 0.000192        -76.417398 0.000384
+
+
+# TZ
+0.5     8090     -76.37411359270587     -76.3853803202      -76.420407 0.000116        -76.422574 0.000253
+1.0    466607    -76.30808407357975     -76.3810129344      -76.420450 0.000117        -76.427268 0.000494
+1.5   2000000    -76.23450972568928     -76.3699240165      -76.420484 0.000129        -76.430965 0.000937
+2.0   2000000    -76.18647332232358     -76.3659759776      -76.420322 0.000123        -76.430956 0.000704
+2.5   2000000    -76.15905488759424     -76.3681700530      -76.420125 0.000170        -76.432259 0.000539
+3.0   2000000    -76.14366220610044     -76.3730744570      -76.420003 0.000149        -76.432267 0.000611
+4.0   2000000    -76.12827446549065     -76.3829546254      -76.420138 0.000139        -76.430869 0.000996
+5.0   2000000    -76.11950514107885     -76.3892344149      -76.419934 0.000119        -76.431917 0.000943
+7.0   2000000    -76.10674756885926     -76.3942237680      -76.419851 0.000161        -76.430150 0.000752
+
+
+# QZ
+0.5 12136   -76.38318565911486      -76.3952959489            -76.422831 0.000207         -76.425846  0.000254
+1.0 2382775 -76.31599767191094      -76.3917462575            -76.422337 0.000151         -76.428929  0.000748
+1.5 2408343 -76.24211906926882      -76.3816852280            -76.422451 0.000188         -76.432489  0.000531
+2.0 3698407 -76.19399206529708      -76.3795304096            -76.422567 0.000139         -76.435818  0.000763
+2.5 3847936 -76.16655117814619      -76.3834274230            -76.422184 0.000103         -76.435031  0.000546
+3.0 2000000 -76.15117119770653      -76.3898019841            -76.421932 0.000201         -76.435098  0.000539
+4.0 2000000 -76.13583094033078      -76.4016324447            -76.422268 0.000097         -76.433833  0.000530
+5.0 2000000 -76.12708615152579      -76.4093388884            -76.421901 0.000154         -76.434136  0.000370
+7.0 3468702 -76.11433599757845      -76.4159382168            -76.421721 0.000183         -76.434913  0.000523
+
diff --git a/Data/Jastrows/e_h2o_dmc.pdf b/Data/Jastrows/e_h2o_dmc.pdf
new file mode 100644
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diff --git a/Data/Jastrows/rs-coulomb.gp b/Data/Jastrows/rs-coulomb.gp
new file mode 100644
index 0000000..a0b54a5
--- /dev/null
+++ b/Data/Jastrows/rs-coulomb.gp
@@ -0,0 +1,22 @@
+w(x) = 1./x
+w_lr(mu,x) = erf(mu*x)/x
+w_sr(mu,x) = w(x) - w_lr(mu,x)
+
+set grid
+set xlabel "r_{12} (a.u.)"
+set xrange [0:4]
+set yrange [0:3]
+set format y "%.1f"
+set format x "%.1f"
+
+set key top right
+plot w(x)        title '1/r_{12}',\
+     w_lr(0.5,x) title '{/Symbol m}=0.5' ls 2,\
+     w_sr(0.5,x) notitle ls 2, \
+     w_lr(1.0,x) title '{/Symbol m}=1.0' ls 4,\
+     w_sr(1.0,x) notitle ls 4
+
+set term pdf font "Times,16pt" linewidth 2.
+set out "rs-coulomb.pdf"
+replot
+set term cairo
diff --git a/Data/Jastrows/rs-coulomb.pdf b/Data/Jastrows/rs-coulomb.pdf
new file mode 100644
index 0000000000000000000000000000000000000000..925f07206c0edafa1ef3027ee0ad44c04b2857a7
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