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2 Commits
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88f6b2549f
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{
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"cells": [
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"# Jastrow factors"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"## H2O"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"onedet = \"Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud_exp.dat\"\n",
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"os = 1.-7.92535494e-01\n",
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"\n",
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"multidet = \"Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud_exp.dat\"\n",
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"ms = 1.-8.59001137e-01\n",
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"\n",
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"onedet_H = \"Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.H_exp.dat\"\n",
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"ohs = 1.-1.03221118e+00\n",
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"onedet_O = \"Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J1.O_exp.dat\"\n",
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"oos = 1.-1.43887500e+00\n",
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"\n",
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"#onedet = \"Jastrows/N2H4/N2H4-tr6.wfj_J2.ud_exp.dat\"\n",
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"#os = 1.-8.03464242e-01\n"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"set yrange [1:1.4]\n",
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"set xrange [0:3]\n",
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"set grid\n",
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"set xlabel \"r_{12} (a.u.)\"\n",
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"set format y \"%.2f\"\n",
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"set format x \"%.1f\"\n",
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"set key bottom right\n",
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"\n",
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"plot onedet u 1:($2+os) w l title \"HF\"\\\n",
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", multidet u 1:($2+ms) w l title \"FCI\"\n",
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"\n",
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"set yrange [0:1]\n",
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"plot onedet_O u 1:($2+oos) w l title \"O\"\\\n",
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", onedet_H u 1:($2+ohs) w l title \"H\"\n"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"f1(x) = exp(a_1 * x/(1. + b_1*x))\n",
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"f2(x) = exp(a_2 * x/(1. + b_2*x))\n",
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"f3(x) = exp(a_3 * x**2+b_3)\n",
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"f4(x) = exp(a_4 * x**2+b_4)\n",
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"a_1 = 0.5\n",
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"a_2 = 0.5\n",
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"a_3 = 0.5\n",
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"a_4 = 0.5\n",
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"b_1 = 1.\n",
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"b_2 = 1.\n",
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"b_3 = 1.\n",
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"b_4 = 1.\n",
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"\n",
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"fit f1(x) onedet u 1:($2+os) via b_1\n",
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"fit f2(x) multidet u 1:($2+ms) via b_2\n",
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"fit [0:1] f3(x) onedet_O u 1:($2+oos) via a_3, b_3\n",
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"fit [0:1] f4(x) onedet_H u 1:($2+ohs) via a_4, b_4\n"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"set xrange [0:3]\n",
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"set yrange [1.:1.3]\n",
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"set grid\n",
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"set xlabel \"r_{12} (a.u.)\"\n",
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"set format y \"%.2f\"\n",
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"set format x \"%.1f\"\n",
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"set key bottom right\n",
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"\n",
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"plot onedet u 1:($2+os) w l title \"HF\"\\\n",
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", multidet u 1:($2+ms) w l title \"FCI\"\\\n",
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", f1(x) title \"exp(- 0.5 r_{12} / (1. + 1.93 r_{12}))\"\\\n",
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", f2(x) title \"exp(- 0.5 r_{12} / (1. + 3.99 r_{12}))\"\n"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"set xrange [0:1]\n",
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"set yrange [0.6:1.]\n",
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"set grid\n",
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"set xlabel \"r_{12} (a.u.)\"\n",
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"set format y \"%.2f\"\n",
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"set format x \"%.1f\"\n",
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"set key bottom right\n",
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"\n",
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"plot onedet_O u 1:($2+oos) w l title \"O\"\\\n",
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", onedet_H u 1:($2+ohs) w l title \"H\"\\\n",
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", f3(x) title \"exp(- 0.5 r_{12} / (1. + 1.93 r_{12}))\"\\\n",
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", f4(x) title \"exp(- 0.5 r_{12} / (1. + 3.99 r_{12}))\"\n"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"#set term pdf font \"Times,15pt\"\n",
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"#set output \"jastrow_h2o.pdf\""
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"## Range-separated Coulomb operator"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"w(x) = 1./x\n",
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"w_lr(mu,x) = erf(mu*x)/x\n",
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"w_sr(mu,x) = w(x) - w_lr(mu,x)"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"set xrange [0:4]\n",
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"set yrange [0:3]\n",
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"set key top right\n",
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"plot w(x) title '1/r_{12}',\\\n",
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" w_lr(0.5,x) title '{/Symbol m}=0.5' ls 2,\\\n",
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" w_sr(0.5,x) notitle ls 2, \\\n",
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" w_lr(1.0,x) title '{/Symbol m}=1.0' ls 4,\\\n",
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" w_sr(1.0,x) notitle ls 4"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"## DMC Energies"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"### Single-determinant"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"data = \"Jastrows/data_dmc\"\n",
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"set key top right\n",
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"set xrange [0:7.5]\n",
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"set xlabel \"{/Symbol m} (a.u.)\"\n",
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"set ylabel \"Energy (a.u.)\"\n",
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"set format y \"%.4f\"\n",
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"set yrange [-76.4115:-76.4095]\n",
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"plot data index 0 u 1:5:6 w errorlines title \"1 det / cc-pVDZ\"\n",
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"set yrange [-76.4215:-76.4195]\n",
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"plot data index 1 u 1:5:6 w errorlines title \"1 det / cc-pVTZ\"\n",
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"set yrange [-76.4232:-76.4212]\n",
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"plot data index 2 u 1:5:6 w errorlines title \"1 det / cc-pVQZ\""
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"### Multi-determinant"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"data = \"Jastrows/data_dmc\"\n",
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"set key top right\n",
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"set xrange [0:7.5]\n",
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"set xlabel \"{/Symbol m} (a.u.)\"\n",
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"set ylabel \"Energy (a.u.)\"\n",
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"set format y \"%.3f\"\n",
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"set yrange [-76.44:-76.405]\n",
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"plot data index 0 u 1:7:8 w errorlines title \"CIPSI / cc-pVDZ\", \\\n",
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"data index 1 u 1:7:8 w errorlines title \"CIPSI / cc-pVTZ\", \\\n",
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"data index 2 u 1:7:8 w errorlines title \"CIPSI / cc-pVQZ\""
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"## Fit $\\mu$"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"-----\n",
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"$\\Psi(r_1,\\dots,r_N)$ is a CI trial wave function:\n",
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"$$\n",
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"|\\Psi \\rangle = \\sum_{I \\in \\mathcal{B}} c_I |I\\rangle\n",
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"$$\n",
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"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",
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"$$\n",
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"E = \\min_w \\frac{ \\langle w \\Psi | H | \\Psi \\rangle } {\\langle w \\Psi | \\Psi \\rangle}\n",
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"$$"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"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",
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"\n",
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"$$\n",
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"\\frac{ \\langle w \\Psi | V_{ee} | w \\Psi \\rangle } {\\langle w \\Psi | w \\Psi \\rangle} = \n",
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"\\frac{ \\langle \\Psi | V_{ee} - \\delta V_{ee} | \\Psi \\rangle } {\\langle \\Psi | \\Psi \\rangle} \n",
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"$$\n",
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"where\n",
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"\n",
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"$$\n",
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"V_{ee} = \\frac{1}{r_{12}} \n",
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"$$\n",
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"and\n",
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"$$\n",
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"\\delta V_{ee} = \n",
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"\\alpha \\left( \\frac{1}{r_{12}} - \\frac{\\text{erf}( \\mu r_{12})}{r_{12}} \\right).\n",
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"$$\n",
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"\n",
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"\n",
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"$$\n",
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"\\frac{ \\langle w \\Psi | V_{ee} | w \\Psi \\rangle } {\\langle w \\Psi | w \\Psi \\rangle} = \n",
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"\\frac{ \\langle \\Psi | V_{ee} | \\Psi \\rangle } {\\langle \\Psi | \\Psi \\rangle} -\n",
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"\\alpha \\frac{ \\langle \\Psi | V_{ee} | \\Psi \\rangle } {\\langle \\Psi | \\Psi \\rangle} +\n",
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"\\alpha \\frac{ \\langle \\Psi | V_{ee}^{lr} | \\Psi \\rangle } {\\langle \\Psi | \\Psi \\rangle} \n",
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"$$\n",
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"\n",
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"$$\n",
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"\\frac{\\langle \\Psi | w^2 V_{ee} | \\Psi \\rangle}\n",
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"{\\langle w \\Psi | w \\Psi \\rangle}\n",
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"=\n",
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"(1-\\alpha) \\langle \\Psi | V_{ee} | \\Psi \\rangle +\n",
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"\\alpha \\langle \\Psi | V_{ee}^{lr} | \\Psi \\rangle \n",
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"$$\n"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"$$\n",
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"w^2 = \\left[ (1-\\alpha) + \\alpha\\, \\text{erf}(\\mu\\, r_{12}) \\right]\\langle w \\Psi | w \\Psi \\rangle\n",
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"$$"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"To find the parameter $\\mu$, we minimize\n",
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"$$\n",
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"\\int \\left|a\\, \\text{erf}(\\mu\\,r_{12}) + b - w(r_{12})^2 \\right|^2 \\text{d}r_{12}\n",
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"$$"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"set yrange [1:1.3]\n",
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"set xrange [0:3]\n",
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"set grid\n",
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"set xlabel \"r_{12} (a.u.)\"\n",
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"set format y \"%.2f\"\n",
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"set format x \"%.1f\"\n",
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"set key bottom right\n",
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"\n",
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"f(x) = (a * (erf(mu*x)) +b)\n",
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"mu = 2.\n",
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"b=1.\n",
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"a = 1.\n",
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"fit f(x) multidet u 1:( ($2+ms)**2 ) via a, b, mu\n"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"plot f(x), multidet u 1:( ($2+ms)**2) title \"{/Symbol m}=3.05\" w l"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"set yrange [1:1.7]\n",
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"set xrange [0:2.5]\n",
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"set grid\n",
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"set xlabel \"r_{12} (a.u.)\"\n",
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"set format y \"%.2f\"\n",
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"set format x \"%.1f\"\n",
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"set key bottom right\n",
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"\n",
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||||||
"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
|
|
||||||
}
|
|
1076
Data/Notebook.ipynb
Normal file
1076
Data/Notebook.ipynb
Normal file
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BIN
Data/Notebook.pdf
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BIN
Data/Notebook.pdf
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Load Diff
BIN
Manuscript/All-cyclo.pdf
Normal file
BIN
Manuscript/All-cyclo.pdf
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BIN
Manuscript/DMC-RS-CI.pdf
Normal file
BIN
Manuscript/DMC-RS-CI.pdf
Normal file
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BIN
Manuscript/DMC-RSDFT.pdf
Normal file
BIN
Manuscript/DMC-RSDFT.pdf
Normal file
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BIN
Manuscript/Raw-data.pdf
Normal file
BIN
Manuscript/Raw-data.pdf
Normal file
Binary file not shown.
@ -195,13 +195,13 @@ The water molecule have been extensively studied using CIPSI and DMC for both th
|
|||||||
\end{tabular}
|
\end{tabular}
|
||||||
\end{table*}
|
\end{table*}
|
||||||
\begin{figure*}
|
\begin{figure*}
|
||||||
\includegraphics[width=5 in]{DMC-RSDFT.eps}
|
\includegraphics[width=5 in]{DMC-RSDFT.pdf}
|
||||||
\caption{SD-DMC energy (Ha) of $H_2O$ using an RSDFT trial wavefunction in cc-pcvNz (N=D,T,Q) }
|
\caption{SD-DMC energy (Ha) of $H_2O$ using an RSDFT trial wavefunction in cc-pcvNz (N=D,T,Q) }
|
||||||
\label{fig:RSDFT(DMC)}
|
\label{fig:RSDFT(DMC)}
|
||||||
\end{figure*}
|
\end{figure*}
|
||||||
|
|
||||||
\begin{figure*}
|
\begin{figure*}
|
||||||
\includegraphics[width=5 in]{DMC-RS-CI.eps}
|
\includegraphics[width=5 in]{DMC-RS-CI.pdf}
|
||||||
\caption{MD-DMC energy (Ha) of $H_2O$ using an RSDFT-CI trial wavefunction in cc-pcvNz (N=D,T,Q) }
|
\caption{MD-DMC energy (Ha) of $H_2O$ using an RSDFT-CI trial wavefunction in cc-pcvNz (N=D,T,Q) }
|
||||||
\label{fig:RSDFT(DMC)}
|
\label{fig:RSDFT(DMC)}
|
||||||
\end{figure*}
|
\end{figure*}
|
||||||
@ -415,7 +415,7 @@ CIPSI (unconverged)& \\
|
|||||||
|
|
||||||
|
|
||||||
\begin{figure*}
|
\begin{figure*}
|
||||||
\includegraphics[width=7 in]{All-cyclo.eps}
|
\includegraphics[width=7 in]{All-cyclo.pdf}
|
||||||
\caption{All results for cyclo-reversion barrier with cc-pvNz and aug-ccpvNz where N=D,T,Q. ALL DATA AND BETTER CURVES TOMORROW }
|
\caption{All results for cyclo-reversion barrier with cc-pvNz and aug-ccpvNz where N=D,T,Q. ALL DATA AND BETTER CURVES TOMORROW }
|
||||||
\label{fig:Cycloreversion-ALL}
|
\label{fig:Cycloreversion-ALL}
|
||||||
\end{figure*}
|
\end{figure*}
|
||||||
@ -423,7 +423,7 @@ CIPSI (unconverged)& \\
|
|||||||
|
|
||||||
|
|
||||||
\begin{figure*}
|
\begin{figure*}
|
||||||
\includegraphics[width=7 in]{Raw-data.eps}
|
\includegraphics[width=7 in]{Raw-data.pdf}
|
||||||
\caption{All results for cyclo-reversion barrier with cc-pvNz and aug-ccpvNz where N=D,T,Q.ALL DATA AND BETTER CURVES TOMORROW }
|
\caption{All results for cyclo-reversion barrier with cc-pvNz and aug-ccpvNz where N=D,T,Q.ALL DATA AND BETTER CURVES TOMORROW }
|
||||||
\label{fig:Cycloreversion-ALL}
|
\label{fig:Cycloreversion-ALL}
|
||||||
\end{figure*}
|
\end{figure*}
|
||||||
|
Loading…
Reference in New Issue
Block a user