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"* `plo_cfg = plo.cfg`: the name of the config file for constructing the PLOs (see below)\n",
"* `n_l = 35`: the number of Legendre coefficients to measure the imaginary-time Green's function in. Too few resulting in a \"bumpy\" Matsubara self-energy, too many include simulation noise. See also https://doi.org/10.1103/PhysRevB.84.075145.\n",
"* `dc_dmft = True`: using the DMFT occupations for the double counting is mandatory in CSC calculations. The DFT occupations are not well defined after the first density correction anymore\n",
"* `mu_gap_gb2_threshold = 0.05`: the system is treated as gapped if the lattice Green's function at tau=beta/2 goes below the threshold. Then solid_dmft uses MaxEnt to set the chemical potential in the middle of the gap\n",
"* `mu_gap_occ_deviation = 0.4`: additional condition for the above described procedure. Only uses MaxEnt if the occupation after a solver run deviates from the target occupation by this value\n",
"\n",
"Group [solver]:\n",
"\n",
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18 changes: 9 additions & 9 deletions .doctrees/nbsphinx/tutorials/SVO_os_qe/tutorial.ipynb
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"cells": [
{
"cell_type": "markdown",
"id": "b59009ba",
"id": "9cef9972",
"metadata": {},
"source": [
"*Disclaimer:*\n",
Expand All @@ -14,7 +14,7 @@
},
{
"cell_type": "markdown",
"id": "aa682d3a",
"id": "e0c30c14",
"metadata": {},
"source": [
"Hello and welcome to the first part of the tutorial for solid_dmft. Here we will guide to set up and run your first DMFT calculations. \n",
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},
{
"cell_type": "markdown",
"id": "b7262d18",
"id": "5b3cb91c",
"metadata": {},
"source": [
"---\n",
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},
{
"cell_type": "markdown",
"id": "e5242272",
"id": "62fc1ef5",
"metadata": {},
"source": [
"```\n",
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},
{
"cell_type": "markdown",
"id": "b2877448",
"id": "81da7f55",
"metadata": {},
"source": [
"The meaning of the column names is the following:\n",
Expand All @@ -84,7 +84,7 @@
},
{
"cell_type": "markdown",
"id": "9132829a",
"id": "0304e52b",
"metadata": {},
"source": [
"## 2. Looking at the Metal-Insulator Transition\n",
Expand All @@ -110,7 +110,7 @@
},
{
"cell_type": "markdown",
"id": "0d5e9f67",
"id": "cbd9421d",
"metadata": {},
"source": [
"## 3. Refining the diagram\n",
Expand All @@ -127,7 +127,7 @@
},
{
"cell_type": "markdown",
"id": "cac9219b",
"id": "2528c743",
"metadata": {},
"source": [
"## 4. Plotting the spectral function\n",
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},
{
"cell_type": "markdown",
"id": "3e891f43",
"id": "7239970c",
"metadata": {},
"source": [
"## 5 Visualizing the MIT\n",
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"* `plo_cfg = plo.cfg`: the name of the config file for constructing the PLOs (see below)\n",
"* `n_l = 35`: the number of Legendre coefficients to measure the imaginary-time Green's function in. Too few resulting in a \"bumpy\" Matsubara self-energy, too many include simulation noise. See also https://doi.org/10.1103/PhysRevB.84.075145.\n",
"* `dc_dmft = True`: using the DMFT occupations for the double counting is mandatory in CSC calculations. The DFT occupations are not well defined after the first density correction anymore\n",
"* `mu_gap_gb2_threshold = 0.05`: the system is treated as gapped if the lattice Green's function at tau=beta/2 goes below the threshold. Then solid_dmft uses MaxEnt to set the chemical potential in the middle of the gap\n",
"* `mu_gap_occ_deviation = 0.4`: additional condition for the above described procedure. Only uses MaxEnt if the occupation after a solver run deviates from the target occupation by this value\n",
"\n",
"Group [solver]:\n",
"\n",
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2 changes: 1 addition & 1 deletion searchindex.js

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2 changes: 0 additions & 2 deletions tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.html
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Expand Up @@ -679,8 +679,6 @@ <h3>Input files for CSC DMFT calculations<a class="headerlink" href="#Input-file
<li><p><code class="docutils literal notranslate"><span class="pre">plo_cfg</span> <span class="pre">=</span> <span class="pre">plo.cfg</span></code>: the name of the config file for constructing the PLOs (see below)</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">n_l</span> <span class="pre">=</span> <span class="pre">35</span></code>: the number of Legendre coefficients to measure the imaginary-time Green’s function in. Too few resulting in a “bumpy” Matsubara self-energy, too many include simulation noise. See also <a class="reference external" href="https://doi.org/10.1103/PhysRevB.84.075145" rel="noopener noreferrer" target="_blank">https://doi.org/10.1103/PhysRevB.84.075145</a>.</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">dc_dmft</span> <span class="pre">=</span> <span class="pre">True</span></code>: using the DMFT occupations for the double counting is mandatory in CSC calculations. The DFT occupations are not well defined after the first density correction anymore</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">mu_gap_gb2_threshold</span> <span class="pre">=</span> <span class="pre">0.05</span></code>: the system is treated as gapped if the lattice Green’s function at tau=beta/2 goes below the threshold. Then solid_dmft uses MaxEnt to set the chemical potential in the middle of the gap</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">mu_gap_occ_deviation</span> <span class="pre">=</span> <span class="pre">0.4</span></code>: additional condition for the above described procedure. Only uses MaxEnt if the occupation after a solver run deviates from the target occupation by this value</p></li>
</ul>
<p>Group [solver]:</p>
<ul class="simple">
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2 changes: 0 additions & 2 deletions tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.ipynb
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Expand Up @@ -166,8 +166,6 @@
"* `plo_cfg = plo.cfg`: the name of the config file for constructing the PLOs (see below)\n",
"* `n_l = 35`: the number of Legendre coefficients to measure the imaginary-time Green's function in. Too few resulting in a \"bumpy\" Matsubara self-energy, too many include simulation noise. See also https://doi.org/10.1103/PhysRevB.84.075145.\n",
"* `dc_dmft = True`: using the DMFT occupations for the double counting is mandatory in CSC calculations. The DFT occupations are not well defined after the first density correction anymore\n",
"* `mu_gap_gb2_threshold = 0.05`: the system is treated as gapped if the lattice Green's function at tau=beta/2 goes below the threshold. Then solid_dmft uses MaxEnt to set the chemical potential in the middle of the gap\n",
"* `mu_gap_occ_deviation = 0.4`: additional condition for the above described procedure. Only uses MaxEnt if the occupation after a solver run deviates from the target occupation by this value\n",
"\n",
"Group [solver]:\n",
"\n",
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18 changes: 9 additions & 9 deletions tutorials/SVO_os_qe/tutorial.ipynb
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Expand Up @@ -2,7 +2,7 @@
"cells": [
{
"cell_type": "markdown",
"id": "b59009ba",
"id": "9cef9972",
"metadata": {},
"source": [
"*Disclaimer:*\n",
Expand All @@ -14,7 +14,7 @@
},
{
"cell_type": "markdown",
"id": "aa682d3a",
"id": "e0c30c14",
"metadata": {},
"source": [
"Hello and welcome to the first part of the tutorial for solid_dmft. Here we will guide to set up and run your first DMFT calculations. \n",
Expand All @@ -31,7 +31,7 @@
},
{
"cell_type": "markdown",
"id": "b7262d18",
"id": "5b3cb91c",
"metadata": {},
"source": [
"---\n",
Expand All @@ -50,7 +50,7 @@
},
{
"cell_type": "markdown",
"id": "e5242272",
"id": "62fc1ef5",
"metadata": {},
"source": [
"```\n",
Expand All @@ -69,7 +69,7 @@
},
{
"cell_type": "markdown",
"id": "b2877448",
"id": "81da7f55",
"metadata": {},
"source": [
"The meaning of the column names is the following:\n",
Expand All @@ -84,7 +84,7 @@
},
{
"cell_type": "markdown",
"id": "9132829a",
"id": "0304e52b",
"metadata": {},
"source": [
"## 2. Looking at the Metal-Insulator Transition\n",
Expand All @@ -110,7 +110,7 @@
},
{
"cell_type": "markdown",
"id": "0d5e9f67",
"id": "cbd9421d",
"metadata": {},
"source": [
"## 3. Refining the diagram\n",
Expand All @@ -127,7 +127,7 @@
},
{
"cell_type": "markdown",
"id": "cac9219b",
"id": "2528c743",
"metadata": {},
"source": [
"## 4. Plotting the spectral function\n",
Expand All @@ -151,7 +151,7 @@
},
{
"cell_type": "markdown",
"id": "3e891f43",
"id": "7239970c",
"metadata": {},
"source": [
"## 5 Visualizing the MIT\n",
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