Add <write_denvis_input> and <no_core_density> inputs to kkrparams.

JuDFTteam · Aug 19, 2024 · 5344721 · 5344721
1 parent da52a9f
commit 5344721
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Showing 4 changed files with 43 additions and 3 deletions.
diff --git a/masci_tools/io/data_kkrparams/add_to_defaults.ipynb b/masci_tools/io/data_kkrparams/add_to_defaults.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 1,
    "id": "e813fc5a-2542-4649-8cc0-a815113d3ac1",
    "metadata": {
     "tags": []
@@ -14,7 +14,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 2,
    "id": "bce3037c-87e9-4fc5-af47-83f14ae785dc",
    "metadata": {
     "tags": []
@@ -26,6 +26,29 @@
     "    d = json.load(_f)"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "id": "f18bf196-ef53-4cae-aa50-6f174b18e9e8",
+   "metadata": {
+    "tags": []
+   },
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "{}"
+      ]
+     },
+     "execution_count": 4,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "{k:v for k,v in d.items() if 'no_core_density' in k.upper()}"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -36,7 +59,8 @@
    "outputs": [],
    "source": [
     "# format:  {key: [default value, formatting string, is mandatory, docstring]} (see README.txt for details)\n",
-    "d['<COARSEN_KPTS>'] = [None, '%l', False, \"Run option: activate grid coarsening for k-point integration (useful in scf calculations with many k-points).\"]"
+    "d['<WRITE_DENVIS_INPUT>'] = [None, '%l', False, \"Run option: write out the density which can be interpolated with the denvis tool.\"]\n",
+    "d['<WRITE_DENVIS_INPUT>'] = [None, '%l', False, \"Run option: do not include the core density in charge density summation (useful together with write_denvis_input).\"]"
    ]
   },
   {

diff --git a/masci_tools/io/data_kkrparams/defaults_kkrhost.json b/masci_tools/io/data_kkrparams/defaults_kkrhost.json
@@ -341,6 +341,12 @@
     false,
     "Run option: use non-collinear exteranl fields read from bfield.dat"
   ],
+  "<NO_CORE_DENSITY>": [
+    null,
+    "%l",
+    false,
+    "Run option: do not include the core density in charge density summation (useful together with write_denvis_input)."
+  ],
   "<NO_MADELUNG>": [
     null,
     "%l",
@@ -797,6 +803,12 @@
     false,
     "Run option: write density rho2ns to file densitydn.ascii (former: 'den-asci')"
   ],
+  "<WRITE_DENVIS_INPUT>": [
+    null,
+    "%l",
+    false,
+    "Run option: write out the density which can be interpolated with the denvis tool."
+  ],
   "<WRITE_DOS>": [
     null,
     "%l",

diff --git a/tests/test_kkrparams/test_get_dict.yml b/tests/test_kkrparams/test_get_dict.yml
@@ -55,6 +55,7 @@
 <NINIT_BROYDEN_BDG>: null
 <NLBASIS>: null
 <NONCOBFIELD>: null
+<NO_CORE_DENSITY>: null
 <NO_MADELUNG>: null
 <NRBASIS>: null
 <PHASE_BDG>: null
@@ -134,6 +135,7 @@
 <WRITE_DECI_POT>: null
 <WRITE_DECI_TMAT>: null
 <WRITE_DENSITY_ASCII>: null
+<WRITE_DENVIS_INPUT>: null
 <WRITE_DOS>: null
 <WRITE_DOS_LM>: null
 <WRITE_ENERGY_MESH>: null

diff --git a/tests/test_kkrparams/test_read_slab.yml b/tests/test_kkrparams/test_read_slab.yml
@@ -75,6 +75,7 @@
 <NINIT_BROYDEN_BDG>: null
 <NLBASIS>: 10
 <NONCOBFIELD>: null
+<NO_CORE_DENSITY>: null
 <NO_MADELUNG>: null
 <NRBASIS>: 10
 <PHASE_BDG>: null
@@ -631,6 +632,7 @@
 <WRITE_DECI_POT>: null
 <WRITE_DECI_TMAT>: null
 <WRITE_DENSITY_ASCII>: null
+<WRITE_DENVIS_INPUT>: null
 <WRITE_DOS>: null
 <WRITE_DOS_LM>: null
 <WRITE_ENERGY_MESH>: null