Merge pull request #350 from PDoakORNL/kagome_example

initial kagome example

Author: PDoakORNL

examples/kagome/gen_temps.awk

@@ -0,0 +1,55 @@
+#!/usr/bin/awk -f
+BEGIN {
+	# Configuration - modify these values
+	output_file = "input.sp.in"
+	directory_prefix = "T_"
+	temp_tag = "BETA"
+	temp_list = "1.0,0.4,0.25"
+	ntemps = split(temp_list, temps, ",")
+	prev_temp_tag = "PREVIOUS_TEMP"
+	current_temp_tag = "CURRENT_TEMP"
+	# Constant tag replacements
+	tags["DENS"] = "0.5"
+	tags["HUBBARDU"] = "4"
+	tags["VEC1"] = "[2,0]"
+	tags["VEC2"] = "[0,2]"
+	tags["ITERS"] = "3"
+}
+
+# Skip BEGIN block for actual processing
+FNR == 1 {
+	# Read the entire template into memory
+	template = ""
+}
+
+{
+	template = template $0 "\n"
+}
+
+END {
+	# Process for each value in range
+	for (i = 1; i <= ntemps; i++) {
+		outdir = directory_prefix temps[i]
+		status = system("mkdir " outdir)
+		outfile = outdir "/" output_file
+		# Start with template
+		content = template
+		# Replace varying tag
+		beta = 1.0 / temps[i]
+		gsub(temp_tag, beta, content)
+		gsub(current_temp_tag, temps[i], content)
+		prev_temp = "zero"
+		if (i != 1) {
+			prev_temp = "./" directory_prefix temps[i - 1] "/dca_sp.hdf5"
+		}
+		gsub(prev_temp_tag, prev_temp, content)
+		# Replace constant tags
+		for (tag in tags) {
+			gsub(tag, tags[tag], content)
+		}
+		# Write output file
+		printf("%s", content) > outfile
+		close(output_file)
+		print "Created " output_file
+	}
+}

examples/kagome/input_sp.json.in

@@ -0,0 +1,73 @@
+{
+    "output": {
+        "directory": "./T_CURRENT_TEMP/",
+        "output-format": "HDF5",
+        "filename-dca": "dca_sp.hdf5",
+        "filename-profiling": "profiling.json",
+        "dump-lattice-self-energy": true,
+        "dump-cluster-Greens-functions": true,
+        "dump-Gamma-lattice": false,
+        "dump-chi-0-lattice": false
+    },
+    "physics": {
+        "beta": BETA,
+        "density": DENS,
+        "chemical-potential": 0.,
+        "adjust-chemical-potential": true
+    },
+    "Kagome-Hubbard-model": {
+        "t": 1.,
+        "U": HUBBARDU
+    },
+    "DCA": {
+        "initial-self-energy": "PREVIOUS_TEMP",
+        "iterations": ITERS,
+        "accuracy": 0.,
+        "self-energy-mixing-factor": 0.75,
+        "interacting-orbitals": [0],
+
+        "coarse-graining": {
+            "k-mesh-recursion": 3,
+            "periods": 0,
+            "quadrature-rule": 1,
+            "threads": 1,
+            "tail-frequencies": 0
+        }
+    },
+    "domains": {
+        "real-space-grids": {
+            "cluster": [VEC1,
+                        VEC2],
+            "sp-host": [[10, 10],
+                        [10,-10]]
+        },
+        "imaginary-time": {
+            "sp-time-intervals": 256
+        },
+        "imaginary-frequency": {
+            "sp-fermionic-frequencies": 256
+        }
+    },
+
+    "Monte-Carlo-integration": {
+        "seed": random,
+        "warm-up-sweeps": 100,
+        "sweeps-per-measurement": 1.,
+        "measurements": 100000,
+
+        "threaded-solver": {
+            "walkers": 3,
+          "accumulators": 3,
+          "shared-walk-and-accumulation-thread": true
+        }
+    },
+
+    "CT-AUX": {
+        "expansion-parameter-K": 4.,
+        "initial-configuration-size": 16,
+        "initial-matrix-size": 16,
+        "max-submatrix-size": 256,
+        "neglect-Bennett-updates": false,
+        "additional-time-measurements": false
+    }
+}

examples/kagome/submit_conv.sh

@@ -0,0 +1,15 @@
+#!/bin/bash
+
+#SBATCH -A cph102
+#SBATCH -J DCA_kagome
+#SBATCH -o %x-%j.out
+#SBATCH -t 00:30:00
+#SBATCH -p batch
+#SBATCH -q debug
+#SBATCH -N 8
+#SBATCH --threads-per-core=1
+#SBATCH -C nvme
+
+srun --ntasks-per-node 7 -m block:cyclic --gpus-per-task=1 --gpu-bind=closest -n 56 -c 1 ../../applications/dca/main_dca T_1.0/input.sp.in
+srun --ntasks-per-node 7 -m block:cyclic --gpus-per-task=1 --gpu-bind=closest -n 56 -c 1 ../../applications/dca/main_dca T_0.4/input.sp.in
+srun --ntasks-per-node 7 -m block:cyclic --gpus-per-task=1 --gpu-bind=closest -n 56 -c 1 ../../applications/dca/main_dca T_0.25/input.sp.in