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eos_n14.csv

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eos_n20.csv

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eos_n32.csv

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n_14_rs_1.86_T_10000_hf_bs_800_ap_4/config.yaml

@@ -0,0 +1,134 @@
+num_hosts: 1
+server_addr: 10.1.1.3:9999
+host_idx: 0
+num: 14
+dim: 3
+rs: 1.86
+T: 10000
+lcao:
+  type: hf
+  gamma: true
+  basis: gth-dzv
+  xc: lda,vwn
+  rcut: 24
+  grid_length: 0.5
+  tol: 1.0e-07
+  max_cycle: 100
+  diis:
+    diis: true
+    space: 8
+    start_cycle: 1
+    damp: 0
+  smearing:
+    smearing: true
+    method: fermi
+    search:
+      method: newton
+      cycle: 100
+      tol: 1.0e-07
+  use_jit: true
+  batchsize: 800
+flow:
+  steps: 1
+  depth: 6
+  h1size: 16
+  h2size: 16
+  Nf: 5
+  remat: false
+van:
+  nlayers: 2
+  modelsize: 16
+  nheads: 4
+  nhidden: 32
+  remat: false
+wfn:
+  depth: 3
+  h1size: 32
+  h2size: 16
+  Nf: 5
+  remat: false
+ewald:
+  Gmax: 15
+  kappa: 10
+optimizer:
+  flow:
+    type: sr
+    lr: 0.3
+    decay: 0.01
+    damping: 0.001
+    maxnorm: 0.001
+    clip_factor: 5.0
+    sr:
+      alpha: 0.1
+    cg:
+      mode: qr
+      gamma: 1
+      init_vec_last_step: false
+      solver:
+        precondition: false
+        maxiter: None
+        tol: 1.0e-10
+        style: cg
+  van:
+    type: sr
+    lr: 1
+    decay: 0.01
+    damping: 0.001
+    maxnorm: 0.001
+    clip_factor: 5.0
+    sr:
+      alpha: 0.1
+    cg:
+      mode: qr
+      gamma: 1
+      init_vec_last_step: false
+      solver:
+        precondition: false
+        maxiter: None
+        tol: 1.0e-10
+        style: cg
+  wfn:
+    type: sr
+    lr: 1
+    decay: 0.01
+    damping: 0.001
+    maxnorm: 0.001
+    clip_factor: 5.0
+    sr:
+      alpha: 0.1
+    cg:
+      mode: qr
+      gamma: 1
+      init_vec_last_step: false
+      solver:
+        precondition: false
+        maxiter: None
+        tol: 1.0e-10
+        style: cg
+mc:
+  therm: 5
+  steps_p: 100
+  steps_e: 800
+  width_p: 0.03
+  width_e: 0.07
+batchsize: 800
+acc_steps: 4
+epoch: 10000
+hutchinson: false
+seed: 42
+folder: /data/lizh/hydrogen/finiteT/final_hf_gth-dzv_cgqr_n20/
+load: /data/lizh/hydrogen/finiteT/final_hf_gth-dzv_cgqr_n20/n_14_rs_1.86_T_10000_hf_bs_800_ap_4_2025-07-11_15:31:20
+load_pretrain:
+  flow: null
+  van: null
+  wfn: null
+note: this is a test note.
+auto_save_time: 2025-07-13_13:22:14
+auto_save_path:
+  call_path: /home/lizh/hydrogen/hydrogen/main/run
+  cfg_path: /data/lizh/hydrogen/finiteT/final_hf_gth-dzv_cgqr_n20/n_14_rs_1.86_T_10000_hf_bs_800_ap_4_2025-07-11_15:31:20/config.yaml
+auto_save_git:
+  branch: finiteT-hf
+  hash: d9cc5d76c0eb33a19d7a92461c1b94b785efbeea
+  message: update auto_find
+auto_save_cfgmanager_version: '1.0'

n_14_rs_1.86_T_10000_hf_bs_800_ap_4/data.txt

@@ -0,0 +1,181 @@
+epoch f f_err e e_err k k_err vpp vpp_err vep vep_err vee vee_err p p_err ep_cov sp sp_err se se_err acc_s acc_x
+     1  -1.392459  0.004817  -0.387196  0.004996  1.125857  0.007438  -0.654409  0.001338  -1.076164  0.009856  -0.436890  0.003564  15.327203  1.517280  0.003268  5.539568  0.003263  0.000000  0.000000  0.8021  0.6249
+     2  -1.391038  0.005023  -0.387514  0.005194  1.136999  0.007466  -0.652379  0.001362  -1.090661  0.009708  -0.433852  0.004054  17.665409  1.557710  0.003785  5.544160  0.003305  0.000000  0.000000  0.8020  0.6248
+     3  -1.393707  0.005241  -0.391689  0.005401  1.137549  0.007808  -0.651356  0.001392  -1.081100  0.009825  -0.448138  0.003620  17.192114  1.711399  0.004829  5.536538  0.003335  0.000000  0.000000  0.8026  0.6226
+     4  -1.397456  0.007658  -0.396001  0.007793  1.143554  0.007714  -0.650812  0.001358  -1.093604  0.011696  -0.445950  0.003617  17.599059  1.919512  0.009854  5.536239  0.003275  0.000000  0.000000  0.7995  0.6225
+     5  -1.402181  0.005360  -0.395195  0.005505  1.125587  0.007683  -0.655613  0.001315  -1.067842  0.009648  -0.452940  0.003819  13.603797  1.724059  0.005223  5.547772  0.003201  0.000000  0.000000  0.8014  0.6217
+     6  -1.397057  0.004551  -0.393115  0.004764  1.146762  0.007803  -0.652484  0.001333  -1.089375  0.009580  -0.450502  0.003495  18.403633  1.614526  0.003394  5.549106  0.003178  0.000000  0.000000  0.8019  0.6222
+     7  -1.403964  0.004729  -0.405216  0.004963  1.140066  0.007468  -0.647640  0.001418  -1.097229  0.009423  -0.448052  0.003690  15.865119  1.564068  0.003503  5.543550  0.003139  0.000032  0.000032  0.8007  0.6213
+     8  -1.410349  0.005536  -0.406476  0.005703  1.147597  0.007819  -0.652750  0.001335  -1.093184  0.010257  -0.460889  0.003463  16.076370  1.711927  0.005086  5.543817  0.003296  0.000001  0.000000  0.8036  0.6213
+     9  -1.412094  0.005797  -0.411247  0.005952  1.146902  0.007984  -0.649551  0.001331  -1.105759  0.010253  -0.452390  0.003556  15.664088  1.799549  0.006039  5.546552  0.003198  0.000001  0.000000  0.8031  0.6211
+    10  -1.400242  0.007035  -0.400866  0.007213  1.149145  0.007918  -0.648625  0.001376  -1.101494  0.009946  -0.448518  0.006004  18.129030  1.901819  0.008615  5.537941  0.003168  0.000001  0.000000  0.8013  0.6206
+    11  -1.399132  0.004811  -0.395107  0.004972  1.142464  0.007763  -0.652960  0.001317  -1.084062  0.009631  -0.453510  0.003551  17.172638  1.633960  0.003752  5.542898  0.003319  0.000001  0.000000  0.8035  0.6215
+    12  -1.392563  0.006305  -0.389528  0.006473  1.135173  0.008090  -0.652488  0.001317  -1.073612  0.009968  -0.451090  0.003520  16.947190  1.990555  0.008461  5.534726  0.003283  0.000001  0.000000  0.8012  0.6197
+    13  -1.413621  0.004806  -0.411525  0.004968  1.140556  0.007670  -0.651565  0.001299  -1.092313  0.009951  -0.459768  0.003211  14.092558  1.578714  0.003472  5.534465  0.003221  0.000001  0.000000  0.8004  0.6218
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