Added figure data for paper on solids

README.md

@@ -42,7 +42,7 @@ To use the checkpoints please checkout the code version [Transferable atomic orb
 
 ## Installation
 
-DeepErwin is a python3 package and has been tested on Linux and macOS.
+DeepErwin is a python3 package and has been tested on Ubuntu and macOS.
 To get the most up-to-date version of the code, we recommend to checkout our repository from github:
 https://github.com/mdsunivie/deeperwin
 
@@ -112,12 +112,14 @@ Instead of setting all these parameters manually, you can just specify them usin
  name: LiH
 ```
 
-You can also partially overwrite settings, e.g. to calculate a modified geometry of a molecule. For example to calculate a streteched LiH molecule with a bond-length of 3.5 bohr use this configuration:
+You can also partially overwrite settings, e.g. to calculate a modified geometry of a molecule. For example to calculate a streteched LiH molecule with a bond-length of 3.5 bohr and 5000 optimization steps use this configuration:
 
 ```yaml
  physical:
  name: LiH
  R: [[0,0,0],[3.5,0,0]]
+ optimization:
+ n_epochs: 5000
 ```
 
 To run an actual calculation, run the python package as an executable:
@@ -127,7 +129,6 @@ To run an actual calculation, run the python package as an executable:
 ```
 
 This will combine your supplied configuration with default values for all other settings and dump it as *full_config.yml*. It will then run a calculation in the current directory, writing its output to the standard output and logfile.
-
 You can also set-up factorial sweeps of config-options, by using ```deeperwin setup``` with the -p flag.
 The following call will set-up 12 subdirectories (4 molecules x 3 learning-rates) and start calculations for all of them.
 If you run this on a SLURM-cluster, the jobs will not be executed directly, but instead SLURM-jobs will be submitted for parallel computation.
@@ -141,6 +142,8 @@ The code runs best on a GPU, but will in principle also work on a CPU. It will g
 * **GPU.out** containing a detailed debug log of all steps of the calculation
 * **full_config.yml** containing all configuration options used for this calculation: Your provided options, as well as all default options. Take a look at this file to see all the available config options for DeepErwin
 * **checkpoint** files containing a compressed, pickled representation of all data (including history and model weights)
+
+A single run for LiH and 5000 steps should take less than an hour on a single GPU.
 
 
 ## Major configuration options

src/paper_plots/paper5_solids/figure_data/fig_1a_Hchain_energy.csv

@@ -0,0 +1,64 @@
+method,n_atoms,E,k_grid,twist,E_sigma,weight,epochs,is_reuse
+LR-DMC w/ OBC,100,-0.56539772,1,0,,,,
+LR-DMC w/ OBC,50,-0.565427714,1,0,,,,
+LR-DMC w/ OBC,30,-0.565505699,1,0,,,,
+LR-DMC w/ OBC,18,-0.565685663,1,0,,,,
+LR-DMC w/ OBC,10,-0.566261548,1,0,,,,
+DeepSolid,10,-0.572922,1,0,,,,
+DeepSolid,18,-0.567776,1,0,,,,
+DeepSolid,30,-0.566114,1,0,,,,
+DeepSolid,50,-0.565419,1,0,,,,
+LR-DMC w/ PBC,1000000,-0.565225977,1,0,,,,
+LR-DMC w/ PBC,100,-0.565272366,1,0,,,,
+LR-DMC w/ PBC,50,-0.565610338,1,0,,,,
+LR-DMC w/ PBC,30,-0.566279655,1,0,,,,
+LR-DMC w/ PBC,18,-0.567962889,1,0,,,,
+LR-DMC w/ PBC,10,-0.573045726,1,0,,,,
+DeepErwin,38,-21.507020950317383,1,0.0,0.00014162964805264607,1.0,2000.0,True
+DeepErwin,32,-18.08448600769043,1,0.0,0.00014524238799453474,1.0,2000.0,True
+DeepErwin,38,-21.478713989257812,4,0.5,0.000175617217966516,1.0,2000.0,True
+DeepErwin,32,-18.118309020996097,4,0.5,0.00016626801181714195,1.0,2000.0,True
+DeepErwin,38,-21.4970645904541,4,0.25,0.00020501822949921207,2.0,2000.0,True
+DeepErwin,32,-18.107275009155273,4,0.25,0.00017927007200158312,2.0,2000.0,True
+DeepErwin,32,-18.084274291992188,4,0,0.0002721420937689931,1.0,2000.0,True
+DeepErwin,38,-21.50628662109375,4,0,0.00015287391999868326,1.0,2000.0,True
+DeepErwin,22,-12.475998878479004,1,0,8.750346253303426e-05,1.0,50000.0,False
+DeepErwin,20,-11.28693962097168,1,0,8.986772484839645e-05,1.0,50000.0,False
+DeepErwin,18,-10.22213363647461,1,0,0.00010651349533894409,1.0,50000.0,False
+DeepErwin,16,-9.016020774841309,1,0,5.6170673024267454e-05,1.0,50000.0,False
+DeepErwin,14,-7.9722113609313965,1,0,4.518574513749226e-05,1.0,50000.0,False
+DeepErwin,12,-6.739414215087891,1,0,7.45629610537719e-05,1.0,50000.0,False
+DeepErwin,10,-5.730108737945557,1,0,6.274620426910777e-05,1.0,50000.0,False
+DeepErwin,8,-4.450540065765381,1,0,5.610546079967512e-05,1.0,50000.0,False
+DeepErwin,6,-3.510258436203003,1,0,6.799961639342397e-05,1.0,50000.0,False
+DeepErwin,4,-2.0955824851989746,1,0,4.9764890901793805e-05,1.0,50000.0,False
+DeepErwin,22,-12.420482635498049,4,0.5,7.395185276890113e-05,1.0,61216.0,False
+DeepErwin,22,-12.459450721740724,4,0.25,8.581330292988909e-05,2.0,61219.0,False
+DeepErwin,22,-12.475859642028809,4,0,9.969096716397574e-05,1.0,61248.0,False
+DeepErwin,20,-11.348437309265137,4,0.5,8.82308432285473e-05,1.0,61131.0,False
+DeepErwin,20,-11.330280303955078,4,0.25,6.279150284353384e-05,2.0,61224.0,False
+DeepErwin,20,-11.28640365600586,4,0,0.00018131010390573727,1.0,61199.0,False
+DeepErwin,18,-10.15173625946045,4,0.5,0.00010541937907525052,1.0,61204.0,False
+DeepErwin,18,-10.201754570007324,4,0.25,0.00012990689089411076,2.0,61246.0,False
+DeepErwin,18,-10.22215175628662,4,0,8.321884246731919e-05,1.0,61209.0,False
+DeepErwin,16,-9.096338272094728,4,0.5,5.581516010524635e-05,1.0,61251.0,False
+DeepErwin,16,-9.073277473449709,4,0.25,8.749709093219257e-05,2.0,61247.0,False
+DeepErwin,16,-9.015717506408691,4,0,6.66703085156476e-05,1.0,61220.0,False
+DeepErwin,14,-7.878143787384033,4,0.5,9.910841467555416e-05,1.0,61245.0,False
+DeepErwin,14,-7.945624828338623,4,0.25,4.824736633901508e-05,2.0,61240.0,False
+DeepErwin,14,-7.972031116485596,4,0,4.7455971176490694e-05,1.0,61249.0,False
+DeepErwin,12,-6.849603176116943,4,0.5,6.053434421760752e-05,1.0,61200.0,False
+DeepErwin,12,-6.818784236907959,4,0.25,7.297725020016446e-05,2.0,61255.0,False
+DeepErwin,12,-6.738805770874023,4,0,6.734356414258984e-05,1.0,61196.0,False
+DeepErwin,10,-5.597745418548584,4,0.5,5.1017100486498655e-05,1.0,61236.0,False
+DeepErwin,10,-5.692862510681152,4,0.25,4.836653863735338e-05,2.0,61243.0,False
+DeepErwin,10,-5.730152130126953,4,0,7.626327729971678e-05,1.0,61242.0,False
+DeepErwin,8,-4.615621566772461,4,0.5,4.7915908311884573e-05,1.0,61217.0,False
+DeepErwin,8,-4.568795204162598,4,0.25,4.882503197467288e-05,2.0,61210.0,False
+DeepErwin,8,-4.450598239898682,4,0,4.7611050717464376e-05,1.0,61135.0,False
+DeepErwin,6,-3.290121555328369,4,0.5,4.56700111598913e-05,1.0,61226.0,False
+DeepErwin,6,-3.4478020668029785,4,0.25,4.4327223522374015e-05,2.0,61176.0,False
+DeepErwin,6,-3.5102508068084717,4,0,3.618007690590492e-05,1.0,61193.0,False
+DeepErwin,4,-2.4252915382385254,4,0.5,4.386977960626607e-05,1.0,61241.0,False
+DeepErwin,4,-2.331294059753418,4,0.25,3.784710856667987e-05,2.0,61244.0,False
+DeepErwin,4,-2.095384120941162,4,0,7.93803623021798e-05,1.0,61159.0,False

src/paper_plots/paper5_solids/figure_data/fig_1b_Hchain_localization.csv

@@ -0,0 +1,83 @@
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