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releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/diag_compare.py

@@ -0,0 +1,76 @@
+#!/usr/bin/env python3
+"""Dense diagonalize H(k) and S(k) at NSCF k-points, compare to QE nscf.out.
+
+Argv: nscf.out path.
+"""
+from __future__ import annotations
+import os, sys, re
+from pathlib import Path
+for n in ("OMP_NUM_THREADS","MKL_NUM_THREADS","OPENBLAS_NUM_THREADS"):
+    os.environ.setdefault(n, "32")
+import numpy as np
+from scipy.linalg import eigh
+from HPRO.constants import hartree2ev
+from HPRO.deephio import load_deeph_HS
+
+
+def parse_nscf_kpts_and_bands(nscf_out_path: Path, nscf_in_path: Path):
+    # Extract K_POINTS crystal block from the .in file.
+    lines = nscf_in_path.read_text().splitlines()
+    kpts = []
+    for i, ln in enumerate(lines):
+        if ln.strip().lower().startswith("k_points crystal"):
+            nk = int(lines[i+1].strip())
+            for j in range(nk):
+                parts = lines[i+2+j].split()
+                kpts.append([float(parts[0]), float(parts[1]), float(parts[2])])
+            break
+    # Parse band blocks from nscf.out.
+    txt = nscf_out_path.read_text()
+    blocks = []
+    cur = []
+    cap = False
+    for ln in txt.splitlines():
+        s = ln.strip()
+        if "bands (ev):" in ln and ln.lstrip().startswith("k ="):
+            if cur: blocks.append(cur); cur = []
+            cap = True; continue
+        if not cap: continue
+        if not s:
+            if cur: blocks.append(cur); cur = []
+            cap = False; continue
+        if s.startswith(("highest occupied","Writing all","End of")):
+            if cur: blocks.append(cur); cur = []
+            cap = False; continue
+        cur.extend(float(t) for t in s.split())
+    if cur: blocks.append(cur)
+    return np.array(kpts, float), [np.array(b, float) for b in blocks]
+
+
+def main() -> int:
+    nscf_out = Path(sys.argv[1])
+    nscf_in = nscf_out.parent / "nscf.in"
+    kpts, qe_bands = parse_nscf_kpts_and_bands(nscf_out, nscf_in)
+    print(f"k-points: {len(kpts)}")
+    for k, b in zip(kpts, qe_bands):
+        print(f"  k={k.tolist()} nbnd={len(b)} range=[{b.min():.3f},{b.max():.3f}] eV")
+
+    H = load_deeph_HS(".", "hamiltonians.h5", energy_unit=True)
+    S = load_deeph_HS(".", "overlaps.h5", energy_unit=False)
+    for k, qe in zip(kpts, qe_bands):
+        hk = H.r2k(k).toarray()
+        sk = S.r2k(k).toarray()
+        w = np.sort(np.real(eigh(hk, sk, eigvals_only=True)) * hartree2ev)
+        n = min(len(w), len(qe))
+        dif = w[:n] - qe[:n]
+        print(f"k={k.tolist()}  ndim={len(w)}  compare n={n}")
+        print(f"  HPRO[:10]={w[:10].round(4).tolist()}")
+        print(f"  QE  [:10]={qe[:10].round(4).tolist()}")
+        print(f"  MAE={np.mean(np.abs(dif)):.4f} eV  MAX={np.max(np.abs(dif)):.4f} eV")
+        # gap probes: compare HPRO VBM avg (top 3 at Γ-like low band count) vs QE
+        # (caller-level ZPR computed offline by diff across structures)
+    return 0
+
+
+if __name__ == "__main__":
+    raise SystemExit(main())

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/eig_report.txt

@@ -0,0 +1,28 @@
+k-points: 2
+Traceback (most recent call last):
+  File "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc3/ZG/diag_compare.py", line 76, in <module>
+    raise SystemExit(main())
+                     ^^^^^^
+  File "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc3/ZG/diag_compare.py", line 58, in main
+    H = load_deeph_HS(".", "hamiltonians.h5", energy_unit=True)
+        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+  File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/HPRO/deephio.py", line 122, in load_deeph_HS
+    stru = Structure.from_deeph(folder)
+           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+  File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/HPRO/structure.py", line 97, in from_deeph
+    rprim = np.loadtxt(f'{deephsave}/lat.dat').T / bohr2ang
+            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+  File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/npyio.py", line 1373, in loadtxt
+    arr = _read(fname, dtype=dtype, comment=comment, delimiter=delimiter,
+          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+  File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/npyio.py", line 992, in _read
+    fh = np.lib._datasource.open(fname, 'rt', encoding=encoding)
+         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+  File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/_datasource.py", line 193, in open
+    return ds.open(path, mode, encoding=encoding, newline=newline)
+           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+  File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/_datasource.py", line 533, in open
+    raise FileNotFoundError(f"{path} not found.")
+FileNotFoundError: ./lat.dat not found.
+srun: error: nid001264: task 0: Exited with exit code 1
+srun: Terminating StepId=7040026.4

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/meta.release.json

@@ -0,0 +1,10 @@
+{
+  "dataset": "zg_endpoints",
+  "endpoint": "ZG",
+  "frame_id": "sc3/ZG",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc3/ZG",
+  "supercell": "sc3"
+}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/nscf.in

@@ -0,0 +1,85 @@
+ &control
+  calculation = 'nscf'
+  restart_mode = 'from_scratch'
+  prefix = 'ZG-diam'
+  pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+  outdir = './tmp'
+/
+&system
+  ibrav = 0
+  nat =   54
+  ntyp =    1
+  ecutwfc = 80.0
+  nbnd = 120
+/
+&electrons
+  diagonalization = 'david'
+  mixing_mode= 'plain'
+  mixing_beta = 0.70
+  conv_thr =   1.0D-14
+/
+ATOMIC_SPECIES
+   C    12.011 C-PBE-NLCC.upf
+K_POINTS crystal
+2
+0.00000000 0.00000000 0.00000000 1
+0.00000000 1.08000000 1.08000000 1
+CELL_PARAMETERS {angstrom}
+     -5.32098375      0.00000000      5.32098375
+      0.00000000      5.32098375      5.32098375
+     -5.32098375      5.32098375      0.00000000
+ATOMIC_POSITIONS {angstrom}
+  C      -0.01395813     -0.02222209     -0.01142221
+  C       0.93256644      0.89348833      0.92382238
+  C      -1.78970222      0.06819235      1.78635886
+  C      -0.85645101      0.89246644      2.62446616
+  C      -3.52114736      0.01322746      3.47143867
+  C      -2.64982092      0.90769630      4.48479508
+  C      -0.01402511      1.77808813      1.73578104
+  C       0.95097411      2.64122209      2.62476265
+  C      -1.66901618      1.79720089      3.60936751
+  C      -0.84902458      2.64136733      4.47063076
+  C      -3.56003358      1.77399453      5.34890203
+  C      -2.64521787      2.64611260      6.22662773
+  C      -0.00754382      3.56546513      3.62380048
+  C       0.92417455      4.45776075      4.47570186
+  C      -1.71059711      3.53150101      5.29735649
+  C      -0.96218035      4.48474316      6.26561930
+  C      -3.55688587      3.53034216      7.03612647
+  C      -2.69837677      4.41419096      8.00954391
+  C      -1.81605555      1.79652515     -0.01157120
+  C      -0.95527691      2.66245465      0.84312272
+  C      -3.55385630      1.74395771      1.83193256
+  C      -2.70216185      2.58371976      2.66933853
+  C      -5.34437724      1.65300447      3.56469758
+  C      -4.44641906      2.64263379      4.44485762
+  C      -1.82461750      3.52811702      1.79856894
+  C      -0.89846086      4.35499024      2.63867036
+  C      -3.53702136      3.60072881      3.54951889
+  C      -2.60090387      4.43533999      4.37603392
+  C      -5.36366684      3.53134600      5.30599520
+  C      -4.38362138      4.49488461      6.18594605
+  C      -1.76592471      5.28253599      3.52099686
+  C      -0.88037225      6.15032568      4.38692862
+  C      -3.59717099      5.35516885      5.32091277
+  C      -2.73192851      6.27507748      6.22632974
+  C      -5.30408912      5.32545562      7.08679760
+  C      -4.45916190      6.22489623      7.93699533
+  C      -3.54205182      3.55877615      0.03300769
+  C      -2.66358942      4.45227502      0.88452981
+  C      -5.35419963      3.53546368      1.70234368
+  C      -4.39765627      4.48298682      2.64103698
+  C      -7.14203641      3.53671133      3.53845713
+  C      -6.18300527      4.41348436      4.40720926
+  C      -3.51273214      5.27725344      1.77705419
+  C      -2.65953194      6.26293814      2.66292271
+  C      -5.25794578      5.37223105      3.52306247
+  C      -4.44348957      6.23763757      4.41669528
+  C      -7.14328029      5.26835587      5.28414484
+  C      -6.21420019      6.15325968      6.17377510
+  C      -3.52147545      7.14601488      3.57013590
+  C      -2.65135376      7.94760182      4.52660928
+  C      -5.27875468      7.11983915      5.37350579
+  C      -4.45178589      7.99203472      6.25804162
+  C      -7.07552138      7.11041332      7.11041859
+  C      -6.25699038      7.97652117      7.93709691

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'ZG-diam'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/scf.in

@@ -0,0 +1,82 @@
+ &control
+  calculation = 'scf'
+  restart_mode = 'from_scratch'
+  prefix = 'ZG-diam'
+  pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+  outdir = './tmp'
+/
+&system
+  ibrav = 0
+  nat =   54
+  ntyp =    1
+  ecutwfc = 80.0
+/
+&electrons
+  diagonalization = 'david'
+  mixing_mode= 'plain'
+  mixing_beta = 0.70
+  conv_thr =   1.0D-14
+/
+ATOMIC_SPECIES
+   C    12.011 C-PBE-NLCC.upf
+K_POINTS automatic
+   3   3   3   0   0   0
+CELL_PARAMETERS {angstrom}
+     -5.32098375      0.00000000      5.32098375
+      0.00000000      5.32098375      5.32098375
+     -5.32098375      5.32098375      0.00000000
+ATOMIC_POSITIONS {angstrom}
+  C      -0.01395813     -0.02222209     -0.01142221
+  C       0.93256644      0.89348833      0.92382238
+  C      -1.78970222      0.06819235      1.78635886
+  C      -0.85645101      0.89246644      2.62446616
+  C      -3.52114736      0.01322746      3.47143867
+  C      -2.64982092      0.90769630      4.48479508
+  C      -0.01402511      1.77808813      1.73578104
+  C       0.95097411      2.64122209      2.62476265
+  C      -1.66901618      1.79720089      3.60936751
+  C      -0.84902458      2.64136733      4.47063076
+  C      -3.56003358      1.77399453      5.34890203
+  C      -2.64521787      2.64611260      6.22662773
+  C      -0.00754382      3.56546513      3.62380048
+  C       0.92417455      4.45776075      4.47570186
+  C      -1.71059711      3.53150101      5.29735649
+  C      -0.96218035      4.48474316      6.26561930
+  C      -3.55688587      3.53034216      7.03612647
+  C      -2.69837677      4.41419096      8.00954391
+  C      -1.81605555      1.79652515     -0.01157120
+  C      -0.95527691      2.66245465      0.84312272
+  C      -3.55385630      1.74395771      1.83193256
+  C      -2.70216185      2.58371976      2.66933853
+  C      -5.34437724      1.65300447      3.56469758
+  C      -4.44641906      2.64263379      4.44485762
+  C      -1.82461750      3.52811702      1.79856894
+  C      -0.89846086      4.35499024      2.63867036
+  C      -3.53702136      3.60072881      3.54951889
+  C      -2.60090387      4.43533999      4.37603392
+  C      -5.36366684      3.53134600      5.30599520
+  C      -4.38362138      4.49488461      6.18594605
+  C      -1.76592471      5.28253599      3.52099686
+  C      -0.88037225      6.15032568      4.38692862
+  C      -3.59717099      5.35516885      5.32091277
+  C      -2.73192851      6.27507748      6.22632974
+  C      -5.30408912      5.32545562      7.08679760
+  C      -4.45916190      6.22489623      7.93699533
+  C      -3.54205182      3.55877615      0.03300769
+  C      -2.66358942      4.45227502      0.88452981
+  C      -5.35419963      3.53546368      1.70234368
+  C      -4.39765627      4.48298682      2.64103698
+  C      -7.14203641      3.53671133      3.53845713
+  C      -6.18300527      4.41348436      4.40720926
+  C      -3.51273214      5.27725344      1.77705419
+  C      -2.65953194      6.26293814      2.66292271
+  C      -5.25794578      5.37223105      3.52306247
+  C      -4.44348957      6.23763757      4.41669528
+  C      -7.14328029      5.26835587      5.28414484
+  C      -6.21420019      6.15325968      6.17377510
+  C      -3.52147545      7.14601488      3.57013590
+  C      -2.65135376      7.94760182      4.52660928
+  C      -5.27875468      7.11983915      5.37350579
+  C      -4.45178589      7.99203472      6.25804162
+  C      -7.07552138      7.11041332      7.11041859
+  C      -6.25699038      7.97652117      7.93709691

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/diag_compare.py

@@ -0,0 +1,76 @@
+#!/usr/bin/env python3
+"""Dense diagonalize H(k) and S(k) at NSCF k-points, compare to QE nscf.out.
+
+Argv: nscf.out path.
+"""
+from __future__ import annotations
+import os, sys, re
+from pathlib import Path
+for n in ("OMP_NUM_THREADS","MKL_NUM_THREADS","OPENBLAS_NUM_THREADS"):
+    os.environ.setdefault(n, "32")
+import numpy as np
+from scipy.linalg import eigh
+from HPRO.constants import hartree2ev
+from HPRO.deephio import load_deeph_HS
+
+
+def parse_nscf_kpts_and_bands(nscf_out_path: Path, nscf_in_path: Path):
+    # Extract K_POINTS crystal block from the .in file.
+    lines = nscf_in_path.read_text().splitlines()
+    kpts = []
+    for i, ln in enumerate(lines):
+        if ln.strip().lower().startswith("k_points crystal"):
+            nk = int(lines[i+1].strip())
+            for j in range(nk):
+                parts = lines[i+2+j].split()
+                kpts.append([float(parts[0]), float(parts[1]), float(parts[2])])
+            break
+    # Parse band blocks from nscf.out.
+    txt = nscf_out_path.read_text()
+    blocks = []
+    cur = []
+    cap = False
+    for ln in txt.splitlines():
+        s = ln.strip()
+        if "bands (ev):" in ln and ln.lstrip().startswith("k ="):
+            if cur: blocks.append(cur); cur = []
+            cap = True; continue
+        if not cap: continue
+        if not s:
+            if cur: blocks.append(cur); cur = []
+            cap = False; continue
+        if s.startswith(("highest occupied","Writing all","End of")):
+            if cur: blocks.append(cur); cur = []
+            cap = False; continue
+        cur.extend(float(t) for t in s.split())
+    if cur: blocks.append(cur)
+    return np.array(kpts, float), [np.array(b, float) for b in blocks]
+
+
+def main() -> int:
+    nscf_out = Path(sys.argv[1])
+    nscf_in = nscf_out.parent / "nscf.in"
+    kpts, qe_bands = parse_nscf_kpts_and_bands(nscf_out, nscf_in)
+    print(f"k-points: {len(kpts)}")
+    for k, b in zip(kpts, qe_bands):
+        print(f"  k={k.tolist()} nbnd={len(b)} range=[{b.min():.3f},{b.max():.3f}] eV")
+
+    H = load_deeph_HS(".", "hamiltonians.h5", energy_unit=True)
+    S = load_deeph_HS(".", "overlaps.h5", energy_unit=False)
+    for k, qe in zip(kpts, qe_bands):
+        hk = H.r2k(k).toarray()
+        sk = S.r2k(k).toarray()
+        w = np.sort(np.real(eigh(hk, sk, eigvals_only=True)) * hartree2ev)
+        n = min(len(w), len(qe))
+        dif = w[:n] - qe[:n]
+        print(f"k={k.tolist()}  ndim={len(w)}  compare n={n}")
+        print(f"  HPRO[:10]={w[:10].round(4).tolist()}")
+        print(f"  QE  [:10]={qe[:10].round(4).tolist()}")
+        print(f"  MAE={np.mean(np.abs(dif)):.4f} eV  MAX={np.max(np.abs(dif)):.4f} eV")
+        # gap probes: compare HPRO VBM avg (top 3 at Γ-like low band count) vs QE
+        # (caller-level ZPR computed offline by diff across structures)
+    return 0
+
+
+if __name__ == "__main__":
+    raise SystemExit(main())

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/eig_report.txt

@@ -0,0 +1,28 @@
+k-points: 2
+Traceback (most recent call last):
+  File "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc3/equil/diag_compare.py", line 76, in <module>
+    raise SystemExit(main())
+                     ^^^^^^
+  File "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc3/equil/diag_compare.py", line 58, in main
+    H = load_deeph_HS(".", "hamiltonians.h5", energy_unit=True)
+        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+  File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/HPRO/deephio.py", line 122, in load_deeph_HS
+    stru = Structure.from_deeph(folder)
+           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+  File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/HPRO/structure.py", line 97, in from_deeph
+    rprim = np.loadtxt(f'{deephsave}/lat.dat').T / bohr2ang
+            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+  File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/npyio.py", line 1373, in loadtxt
+    arr = _read(fname, dtype=dtype, comment=comment, delimiter=delimiter,
+          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+  File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/npyio.py", line 992, in _read
+    fh = np.lib._datasource.open(fname, 'rt', encoding=encoding)
+         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+  File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/_datasource.py", line 193, in open
+    return ds.open(path, mode, encoding=encoding, newline=newline)
+           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+  File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/_datasource.py", line 533, in open
+    raise FileNotFoundError(f"{path} not found.")
+FileNotFoundError: ./lat.dat not found.
+srun: error: nid001869: task 0: Exited with exit code 1
+srun: Terminating StepId=7040025.4

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/meta.release.json

@@ -0,0 +1,10 @@
+{
+  "dataset": "zg_endpoints",
+  "endpoint": "equil",
+  "frame_id": "sc3/equil",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc3/equil",
+  "supercell": "sc3"
+}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/nscf.in

@@ -0,0 +1,85 @@
+ &control
+  calculation = 'nscf'
+  restart_mode = 'from_scratch'
+  prefix = 'equil-diam'
+  pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+  outdir = './tmp'
+/
+&system
+  ibrav = 0
+  nat =   54
+  ntyp =    1
+  ecutwfc = 80.0
+  nbnd = 120
+/
+&electrons
+  diagonalization = 'david'
+  mixing_mode= 'plain'
+  mixing_beta = 0.70
+  conv_thr =   1.0D-14
+/
+ATOMIC_SPECIES
+   C    12.011 C-PBE-NLCC.upf
+K_POINTS crystal
+2
+0.00000000 0.00000000 0.00000000 1
+0.00000000 1.08000000 1.08000000 1
+CELL_PARAMETERS {angstrom}
+     -5.32098375      0.00000000      5.32098375
+      0.00000000      5.32098375      5.32098375
+     -5.32098375      5.32098375      0.00000000
+ATOMIC_POSITIONS {angstrom}
+   C     0.00000000   0.00000000   0.00000000
+   C     0.88683062   0.88683062   0.88683062
+   C    -1.77366125   0.00000000   1.77366125
+   C    -0.88683062   0.88683062   2.66049187
+   C    -3.54732250   0.00000000   3.54732250
+   C    -2.66049187   0.88683062   4.43415312
+   C     0.00000000   1.77366125   1.77366125
+   C     0.88683062   2.66049187   2.66049187
+   C    -1.77366125   1.77366125   3.54732250
+   C    -0.88683062   2.66049187   4.43415312
+   C    -3.54732250   1.77366125   5.32098375
+   C    -2.66049187   2.66049187   6.20781437
+   C     0.00000000   3.54732250   3.54732250
+   C     0.88683062   4.43415312   4.43415312
+   C    -1.77366125   3.54732250   5.32098375
+   C    -0.88683062   4.43415312   6.20781437
+   C    -3.54732250   3.54732250   7.09464500
+   C    -2.66049187   4.43415312   7.98147562
+   C    -1.77366125   1.77366125   0.00000000
+   C    -0.88683062   2.66049187   0.88683062
+   C    -3.54732250   1.77366125   1.77366125
+   C    -2.66049187   2.66049187   2.66049187
+   C    -5.32098375   1.77366125   3.54732250
+   C    -4.43415312   2.66049187   4.43415312
+   C    -1.77366125   3.54732250   1.77366125
+   C    -0.88683062   4.43415312   2.66049187
+   C    -3.54732250   3.54732250   3.54732250
+   C    -2.66049187   4.43415312   4.43415312
+   C    -5.32098375   3.54732250   5.32098375
+   C    -4.43415312   4.43415312   6.20781437
+   C    -1.77366125   5.32098375   3.54732250
+   C    -0.88683062   6.20781437   4.43415312
+   C    -3.54732250   5.32098375   5.32098375
+   C    -2.66049187   6.20781437   6.20781437
+   C    -5.32098375   5.32098375   7.09464500
+   C    -4.43415312   6.20781437   7.98147562
+   C    -3.54732250   3.54732250   0.00000000
+   C    -2.66049187   4.43415312   0.88683062
+   C    -5.32098375   3.54732250   1.77366125
+   C    -4.43415312   4.43415312   2.66049187
+   C    -7.09464500   3.54732250   3.54732250
+   C    -6.20781437   4.43415312   4.43415312
+   C    -3.54732250   5.32098375   1.77366125
+   C    -2.66049187   6.20781437   2.66049187
+   C    -5.32098375   5.32098375   3.54732250
+   C    -4.43415312   6.20781437   4.43415312
+   C    -7.09464500   5.32098375   5.32098375
+   C    -6.20781437   6.20781437   6.20781437
+   C    -3.54732250   7.09464500   3.54732250
+   C    -2.66049187   7.98147562   4.43415312
+   C    -5.32098375   7.09464500   5.32098375
+   C    -4.43415312   7.98147562   6.20781437
+   C    -7.09464500   7.09464500   7.09464500
+   C    -6.20781437   7.98147562   7.98147562

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'equil-diam'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/scf.in

@@ -0,0 +1,82 @@
+ &control
+  calculation = 'scf'
+  restart_mode = 'from_scratch'
+  prefix = 'equil-diam'
+  pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+  outdir = './tmp'
+/
+&system
+  ibrav = 0
+  nat =   54
+  ntyp =    1
+  ecutwfc = 80.0
+/
+&electrons
+  diagonalization = 'david'
+  mixing_mode= 'plain'
+  mixing_beta = 0.70
+  conv_thr =   1.0D-14
+/
+ATOMIC_SPECIES
+   C    12.011 C-PBE-NLCC.upf
+K_POINTS automatic
+   3   3   3   0   0   0
+CELL_PARAMETERS {angstrom}
+     -5.32098375      0.00000000      5.32098375
+      0.00000000      5.32098375      5.32098375
+     -5.32098375      5.32098375      0.00000000
+ATOMIC_POSITIONS {angstrom}
+   C     0.00000000   0.00000000   0.00000000
+   C     0.88683062   0.88683062   0.88683062
+   C    -1.77366125   0.00000000   1.77366125
+   C    -0.88683062   0.88683062   2.66049187
+   C    -3.54732250   0.00000000   3.54732250
+   C    -2.66049187   0.88683062   4.43415312
+   C     0.00000000   1.77366125   1.77366125
+   C     0.88683062   2.66049187   2.66049187
+   C    -1.77366125   1.77366125   3.54732250
+   C    -0.88683062   2.66049187   4.43415312
+   C    -3.54732250   1.77366125   5.32098375
+   C    -2.66049187   2.66049187   6.20781437
+   C     0.00000000   3.54732250   3.54732250
+   C     0.88683062   4.43415312   4.43415312
+   C    -1.77366125   3.54732250   5.32098375
+   C    -0.88683062   4.43415312   6.20781437
+   C    -3.54732250   3.54732250   7.09464500
+   C    -2.66049187   4.43415312   7.98147562
+   C    -1.77366125   1.77366125   0.00000000
+   C    -0.88683062   2.66049187   0.88683062
+   C    -3.54732250   1.77366125   1.77366125
+   C    -2.66049187   2.66049187   2.66049187
+   C    -5.32098375   1.77366125   3.54732250
+   C    -4.43415312   2.66049187   4.43415312
+   C    -1.77366125   3.54732250   1.77366125
+   C    -0.88683062   4.43415312   2.66049187
+   C    -3.54732250   3.54732250   3.54732250
+   C    -2.66049187   4.43415312   4.43415312
+   C    -5.32098375   3.54732250   5.32098375
+   C    -4.43415312   4.43415312   6.20781437
+   C    -1.77366125   5.32098375   3.54732250
+   C    -0.88683062   6.20781437   4.43415312
+   C    -3.54732250   5.32098375   5.32098375
+   C    -2.66049187   6.20781437   6.20781437
+   C    -5.32098375   5.32098375   7.09464500
+   C    -4.43415312   6.20781437   7.98147562
+   C    -3.54732250   3.54732250   0.00000000
+   C    -2.66049187   4.43415312   0.88683062
+   C    -5.32098375   3.54732250   1.77366125
+   C    -4.43415312   4.43415312   2.66049187
+   C    -7.09464500   3.54732250   3.54732250
+   C    -6.20781437   4.43415312   4.43415312
+   C    -3.54732250   5.32098375   1.77366125
+   C    -2.66049187   6.20781437   2.66049187
+   C    -5.32098375   5.32098375   3.54732250
+   C    -4.43415312   6.20781437   4.43415312
+   C    -7.09464500   5.32098375   5.32098375
+   C    -6.20781437   6.20781437   6.20781437
+   C    -3.54732250   7.09464500   3.54732250
+   C    -2.66049187   7.98147562   4.43415312
+   C    -5.32098375   7.09464500   5.32098375
+   C    -4.43415312   7.98147562   6.20781437
+   C    -7.09464500   7.09464500   7.09464500
+   C    -6.20781437   7.98147562   7.98147562

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/diag_compare.py

@@ -0,0 +1,91 @@
+#!/usr/bin/env python3
+"""Dense diagonalize H(k) and S(k) at NSCF k-points, compare to QE nscf.out.
+
+Argv: nscf.out path.
+"""
+from __future__ import annotations
+import os, sys, re
+from pathlib import Path
+for n in ("OMP_NUM_THREADS","MKL_NUM_THREADS","OPENBLAS_NUM_THREADS"):
+    os.environ.setdefault(n, "32")
+import numpy as np
+from scipy.linalg import eigh
+from HPRO.constants import hartree2ev
+from HPRO.deephio import load_deeph_HS
+
+
+def parse_nscf_kpts_and_bands(nscf_out_path: Path, nscf_in_path: Path):
+    # Extract K_POINTS crystal block from the .in file.
+    lines = nscf_in_path.read_text().splitlines()
+    kpts = []
+    for i, ln in enumerate(lines):
+        if ln.strip().lower().startswith("k_points crystal"):
+            nk = int(lines[i+1].strip())
+            for j in range(nk):
+                parts = lines[i+2+j].split()
+                kpts.append([float(parts[0]), float(parts[1]), float(parts[2])])
+            break
+    # Parse band blocks from nscf.out.
+    txt = nscf_out_path.read_text()
+    blocks = []
+    cur = []
+    cap = False
+    for ln in txt.splitlines():
+        s = ln.strip()
+        if "bands (ev):" in ln and ln.lstrip().startswith("k ="):
+            if cur: blocks.append(cur); cur = []
+            cap = True; continue
+        if not cap: continue
+        if not s:
+            if cur:
+                blocks.append(cur); cur = []; cap = False
+            continue
+        if s.startswith(("highest occupied","Writing all","End of")):
+            if cur: blocks.append(cur); cur = []
+            cap = False; continue
+        cur.extend(float(t) for t in s.split())
+    if cur: blocks.append(cur)
+    return np.array(kpts, float), [np.array(b, float) for b in blocks]
+
+
+def main() -> int:
+    nscf_out = Path(sys.argv[1])
+    nscf_in = nscf_out.parent / "nscf.in"
+    kpts, qe_bands = parse_nscf_kpts_and_bands(nscf_out, nscf_in)
+    print(f"k-points: {len(kpts)}")
+    for k, b in zip(kpts, qe_bands):
+        print(f"  k={k.tolist()} nbnd={len(b)} range=[{b.min():.3f},{b.max():.3f}] eV")
+
+    H = load_deeph_HS(".", "hamiltonians.h5", energy_unit=True)
+    S = load_deeph_HS(".", "overlaps.h5", energy_unit=False)
+    hpro_eigs = []
+    for k, qe in zip(kpts, qe_bands):
+        hk = H.r2k(k).toarray()
+        sk = S.r2k(k).toarray()
+        w = np.sort(np.real(eigh(hk, sk, eigvals_only=True)) * hartree2ev)
+        hpro_eigs.append(w)
+        n = min(len(w), len(qe))
+        dif = w[:n] - qe[:n]
+        print(f"k={k.tolist()}  ndim={len(w)}  compare n={n}")
+        print(f"  HPRO[:10]={w[:10].round(4).tolist()}")
+        print(f"  QE  [:10]={qe[:10].round(4).tolist()}")
+        print(f"  MAE={np.mean(np.abs(dif)):.4f} eV  MAX={np.max(np.abs(dif)):.4f} eV")
+    # Gap calc: paper ZG convention. n_occ = 4 * natoms/2 (diamond, 4 valence/atom).
+    # natoms inferred from H dim and orbital count (13 AO per C atom).
+    natoms = hpro_eigs[0].shape[0] // 13
+    n_occ = 2 * natoms  # diamond: 4 valence e/atom, spinless -> 2 occ bands/atom
+    print(f"\nGAP CALC: natoms={natoms} n_occ={n_occ}")
+    for label, src in [("HPRO", hpro_eigs), ("QE", qe_bands)]:
+        gamma, off = src[0], src[1]
+        if len(gamma) < n_occ or len(off) <= n_occ:
+            print(f"  {label}: insufficient bands ({len(gamma)},{len(off)}) vs n_occ={n_occ}")
+            continue
+        vbm_states = np.sort(gamma)[n_occ - 3:n_occ]
+        vbm_avg = float(np.mean(vbm_states))
+        cbm = float(np.sort(off)[n_occ])
+        print(f"  {label}: VBM_avg(top3 Γ)={vbm_avg:.4f}  CBM(Q)={cbm:.4f}  gap={cbm-vbm_avg:.4f} eV")
+    return 0
+
+
+if __name__ == "__main__":
+    raise SystemExit(main())

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/eig_report.txt

@@ -0,0 +1,15 @@
+k-points: 2
+  k=[0.0, 0.0, 0.0] nbnd=684 range=[-8.111,23.019] eV
+  k=[0.0, 1.08, 1.08] nbnd=684 range=[-8.101,23.100] eV
+k=[0.0, 0.0, 0.0]  ndim=3250  compare n=684
+  HPRO[:10]=[-7.9985, -7.1021, -7.0305, -6.9664, -6.9202, -6.886, -6.8697, -6.8375, -6.812, -6.6671]
+  QE  [:10]=[-8.1107, -7.1858, -7.1137, -7.0493, -7.0028, -6.9684, -6.9524, -6.9199, -6.8947, -6.7512]
+  MAE=0.0587 eV  MAX=0.1122 eV
+k=[0.0, 1.08, 1.08]  ndim=3250  compare n=684
+  HPRO[:10]=[-7.9901, -7.145, -7.0839, -7.0104, -6.9746, -6.86, -6.8203, -6.7735, -6.7547, -6.7015]
+  QE  [:10]=[-8.1014, -7.2298, -7.1684, -7.0947, -7.0588, -6.9425, -6.9016, -6.8567, -6.8357, -6.7835]
+  MAE=0.0586 eV  MAX=0.1113 eV
+
+GAP CALC: natoms=250 n_occ=500
+  HPRO: VBM_avg(top3 Γ)=13.7859  CBM(Q)=17.5510  gap=3.7651 eV
+  QE: VBM_avg(top3 Γ)=13.7527  CBM(Q)=17.5235  gap=3.7708 eV

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/meta.release.json

@@ -0,0 +1,10 @@
+{
+  "dataset": "zg_endpoints",
+  "endpoint": "ZG",
+  "frame_id": "sc5/ZG",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc5/ZG",
+  "supercell": "sc5"
+}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/nscf.in

@@ -0,0 +1,281 @@
+ &control
+  calculation = 'nscf'
+  restart_mode = 'from_scratch'
+  prefix = 'ZG-diam'
+  pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+  outdir = './tmp'
+/
+&system
+  ibrav = 0
+  nat =  250
+  ntyp =    1
+  ecutwfc = 80.0
+  nbnd = 684
+/
+&electrons
+  diagonalization = 'david'
+  mixing_mode= 'plain'
+  mixing_beta = 0.70
+  conv_thr =   1.0D-14
+/
+ATOMIC_SPECIES
+   C    12.011 C-PBE-NLCC.upf
+K_POINTS crystal
+2
+0.00000000 0.00000000 0.00000000 1
+0.00000000 1.08000000 1.08000000 1
+CELL_PARAMETERS {angstrom}
+     -8.86829462      0.00000000      8.86829462
+      0.00000000      8.86829462      8.86829462
+     -8.86829462      8.86829462      0.00000000
+ATOMIC_POSITIONS {angstrom}
+  C       0.05284177      0.02719408      0.02336260
+  C       0.97232971      0.84975507      0.91249848
+  C      -1.72917868     -0.08839863      1.74569103
+  C      -0.90385226      0.86967373      2.60034235
+  C      -3.57138655     -0.02984037      3.47185594
+  C      -2.71267172      0.88278979      4.44579726
+  C      -5.32609001      0.02345290      5.31623352
+  C      -4.42506590      0.87906116      6.17865566
+  C      -7.15186454     -0.03043233      7.09595383
+  C      -6.19356644      0.90302576      8.04281519
+  C      -0.01001577      1.79317751      1.82258644
+  C       0.86152917      2.64237949      2.67361198
+  C      -1.75255758      1.84720321      3.54620666
+  C      -0.92647866      2.60491630      4.49720050
+  C      -3.52945226      1.73264268      5.33460454
+  C      -2.58948002      2.55987669      6.21306245
+  C      -5.25722502      1.74137544      7.14717898
+  C      -4.43040112      2.70191725      7.97687617
+  C      -7.05943503      1.73465186      8.90596600
+  C      -6.14080744      2.61164114      9.75684982
+  C       0.00602752      3.55750669      3.56911400
+  C       0.92647741      4.43514939      4.46264949
+  C      -1.84870319      3.50474895      5.32665815
+  C      -0.91323467      4.41930175      6.21189482
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+  C     -13.28688025     11.53942963     11.56964499
+  C      -7.10470163     12.36347931      5.36512341
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+  C      -7.96904767     13.30539299      8.06994907
+  C     -10.64521438     12.47396630      8.88197381
+  C      -9.80040324     13.28955789      9.75895180
+  C     -12.38455306     12.33174515     10.62021008
+  C     -11.51264064     13.30946527     11.54336520
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+  C     -13.32736347     13.25110767     13.30025843
+  C      -7.05133813     14.16226168      7.11111042
+  C      -6.14221712     14.96384424      7.96846197
+  C      -8.86120482     14.21949680      8.84797839
+  C      -7.97368808     15.02293928      9.72890575
+  C     -10.67630014     14.16600788     10.60606559
+  C      -9.79921930     15.06604120     11.51623257
+  C     -12.43123813     14.09901912     12.50942157
+  C     -11.51739268     15.05250498     13.32492537
+  C     -14.19492769     14.22305486     14.20030555
+  C     -13.31594930     15.09956630     15.05510612

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'ZG-diam'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/scf.in

@@ -0,0 +1,278 @@
+ &control
+  calculation = 'scf'
+  restart_mode = 'from_scratch'
+  prefix = 'ZG-diam'
+  pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+  outdir = './tmp'
+/
+&system
+  ibrav = 0
+  nat =  250
+  ntyp =    1
+  ecutwfc = 80.0
+/
+&electrons
+  diagonalization = 'david'
+  mixing_mode= 'plain'
+  mixing_beta = 0.70
+  conv_thr =   1.0D-14
+/
+ATOMIC_SPECIES
+   C    12.011 C-PBE-NLCC.upf
+K_POINTS automatic
+   2   2   2   0   0   0
+CELL_PARAMETERS {angstrom}
+     -8.86829462      0.00000000      8.86829462
+      0.00000000      8.86829462      8.86829462
+     -8.86829462      8.86829462      0.00000000
+ATOMIC_POSITIONS {angstrom}
+  C       0.05284177      0.02719408      0.02336260
+  C       0.97232971      0.84975507      0.91249848
+  C      -1.72917868     -0.08839863      1.74569103
+  C      -0.90385226      0.86967373      2.60034235
+  C      -3.57138655     -0.02984037      3.47185594
+  C      -2.71267172      0.88278979      4.44579726
+  C      -5.32609001      0.02345290      5.31623352
+  C      -4.42506590      0.87906116      6.17865566
+  C      -7.15186454     -0.03043233      7.09595383
+  C      -6.19356644      0.90302576      8.04281519
+  C      -0.01001577      1.79317751      1.82258644
+  C       0.86152917      2.64237949      2.67361198
+  C      -1.75255758      1.84720321      3.54620666
+  C      -0.92647866      2.60491630      4.49720050
+  C      -3.52945226      1.73264268      5.33460454
+  C      -2.58948002      2.55987669      6.21306245
+  C      -5.25722502      1.74137544      7.14717898
+  C      -4.43040112      2.70191725      7.97687617
+  C      -7.05943503      1.73465186      8.90596600
+  C      -6.14080744      2.61164114      9.75684982
+  C       0.00602752      3.55750669      3.56911400
+  C       0.92647741      4.43514939      4.46264949
+  C      -1.84870319      3.50474895      5.32665815
+  C      -0.91323467      4.41930175      6.21189482
+  C      -3.58908910      3.52422489      7.08751455
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+  C      -7.14265646      3.51203315     10.64825699
+  C      -6.17779154      4.44439510     11.55516063
+  C       0.08567458      5.29471705      5.39340109
+  C       0.91311678      6.21445332      6.24297054
+  C      -1.80361718      5.30095652      7.09295010
+  C      -0.85805137      6.20069010      7.99174556
+  C      -3.64312233      5.29603894      8.87913689
+  C      -2.57082054      6.17156210      9.65872012
+  C      -5.29462800      5.34445727     10.67045071
+  C      -4.40617314      6.18160546     11.61864901
+  C      -7.15157358      5.32049392     12.39832004
+  C      -6.25758283      6.13486144     13.32725812
+  C       0.08093509      7.13572092      7.05138830
+  C       0.89820475      8.02413314      7.98528661
+  C      -1.75884597      7.07882945      8.86208525
+  C      -0.89090801      8.00810615      9.73118708
+  C      -3.52448952      7.10443450     10.67100756
+  C      -2.72955906      8.10562382     11.56067770
+  C      -5.35100025      7.06864060     12.39103459
+  C      -4.39792073      8.00198457     13.29397883
+  C      -7.04117061      7.14914300     14.18279739
+  C      -6.24181922      8.00079311     15.07141154
+  C      -1.77689342      1.76372091     -0.00647651
+  C      -0.88037678      2.64336275      0.94665694
+  C      -3.57594419      1.79447181      1.79207635
+  C      -2.70714837      2.68846883      2.76205826
+  C      -5.33706647      1.75211863      3.55542227
+  C      -4.40496413      2.63787703      4.40395578
+  C      -7.11680434      1.70885241      5.30502128
+  C      -6.27289995      2.63755471      6.23249073
+  C      -8.85312173      1.78503923      7.07233036
+  C      -7.95228699      2.66487797      7.97302839
+  C      -1.77666641      3.49586068      1.84662002
+  C      -0.92765005      4.44597159      2.67168433
+  C      -3.62382322      3.59471905      3.57612479
+  C      -2.70821567      4.49478623      4.42953951
+  C      -5.34880170      3.54035347      5.31648812
+  C      -4.42475612      4.44564049      6.18346915
+  C      -7.12265753      3.54374097      7.03540646
+  C      -6.23297233      4.46093504      8.01010028
+  C      -8.79948732      3.59168146      8.88511550
+  C      -7.95899302      4.45937110      9.78744143
+  C      -1.74167393      5.31200823      3.53576698
+  C      -0.82506556      6.20586353      4.44011714
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releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/diag_compare.py

@@ -0,0 +1,91 @@
+#!/usr/bin/env python3
+"""Dense diagonalize H(k) and S(k) at NSCF k-points, compare to QE nscf.out.
+
+Argv: nscf.out path.
+"""
+from __future__ import annotations
+import os, sys, re
+from pathlib import Path
+for n in ("OMP_NUM_THREADS","MKL_NUM_THREADS","OPENBLAS_NUM_THREADS"):
+    os.environ.setdefault(n, "32")
+import numpy as np
+from scipy.linalg import eigh
+from HPRO.constants import hartree2ev
+from HPRO.deephio import load_deeph_HS
+
+
+def parse_nscf_kpts_and_bands(nscf_out_path: Path, nscf_in_path: Path):
+    # Extract K_POINTS crystal block from the .in file.
+    lines = nscf_in_path.read_text().splitlines()
+    kpts = []
+    for i, ln in enumerate(lines):
+        if ln.strip().lower().startswith("k_points crystal"):
+            nk = int(lines[i+1].strip())
+            for j in range(nk):
+                parts = lines[i+2+j].split()
+                kpts.append([float(parts[0]), float(parts[1]), float(parts[2])])
+            break
+    # Parse band blocks from nscf.out.
+    txt = nscf_out_path.read_text()
+    blocks = []
+    cur = []
+    cap = False
+    for ln in txt.splitlines():
+        s = ln.strip()
+        if "bands (ev):" in ln and ln.lstrip().startswith("k ="):
+            if cur: blocks.append(cur); cur = []
+            cap = True; continue
+        if not cap: continue
+        if not s:
+            if cur:
+                blocks.append(cur); cur = []; cap = False
+            continue
+        if s.startswith(("highest occupied","Writing all","End of")):
+            if cur: blocks.append(cur); cur = []
+            cap = False; continue
+        cur.extend(float(t) for t in s.split())
+    if cur: blocks.append(cur)
+    return np.array(kpts, float), [np.array(b, float) for b in blocks]
+
+
+def main() -> int:
+    nscf_out = Path(sys.argv[1])
+    nscf_in = nscf_out.parent / "nscf.in"
+    kpts, qe_bands = parse_nscf_kpts_and_bands(nscf_out, nscf_in)
+    print(f"k-points: {len(kpts)}")
+    for k, b in zip(kpts, qe_bands):
+        print(f"  k={k.tolist()} nbnd={len(b)} range=[{b.min():.3f},{b.max():.3f}] eV")
+
+    H = load_deeph_HS(".", "hamiltonians.h5", energy_unit=True)
+    S = load_deeph_HS(".", "overlaps.h5", energy_unit=False)
+    hpro_eigs = []
+    for k, qe in zip(kpts, qe_bands):
+        hk = H.r2k(k).toarray()
+        sk = S.r2k(k).toarray()
+        w = np.sort(np.real(eigh(hk, sk, eigvals_only=True)) * hartree2ev)
+        hpro_eigs.append(w)
+        n = min(len(w), len(qe))
+        dif = w[:n] - qe[:n]
+        print(f"k={k.tolist()}  ndim={len(w)}  compare n={n}")
+        print(f"  HPRO[:10]={w[:10].round(4).tolist()}")
+        print(f"  QE  [:10]={qe[:10].round(4).tolist()}")
+        print(f"  MAE={np.mean(np.abs(dif)):.4f} eV  MAX={np.max(np.abs(dif)):.4f} eV")
+    # Gap calc: paper ZG convention. n_occ = 4 * natoms/2 (diamond, 4 valence/atom).
+    # natoms inferred from H dim and orbital count (13 AO per C atom).
+    natoms = hpro_eigs[0].shape[0] // 13
+    n_occ = 2 * natoms  # diamond: 4 valence e/atom, spinless -> 2 occ bands/atom
+    print(f"\nGAP CALC: natoms={natoms} n_occ={n_occ}")
+    for label, src in [("HPRO", hpro_eigs), ("QE", qe_bands)]:
+        gamma, off = src[0], src[1]
+        if len(gamma) < n_occ or len(off) <= n_occ:
+            print(f"  {label}: insufficient bands ({len(gamma)},{len(off)}) vs n_occ={n_occ}")
+            continue
+        vbm_states = np.sort(gamma)[n_occ - 3:n_occ]
+        vbm_avg = float(np.mean(vbm_states))
+        cbm = float(np.sort(off)[n_occ])
+        print(f"  {label}: VBM_avg(top3 Γ)={vbm_avg:.4f}  CBM(Q)={cbm:.4f}  gap={cbm-vbm_avg:.4f} eV")
+    return 0
+
+
+if __name__ == "__main__":
+    raise SystemExit(main())

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/meta.release.json

@@ -0,0 +1,10 @@
+{
+  "dataset": "zg_endpoints",
+  "endpoint": "equil",
+  "frame_id": "sc5/equil",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc5/equil",
+  "supercell": "sc5"
+}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'equil-diam'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/scf.in

@@ -0,0 +1,279 @@
+ &control
+  calculation = 'scf'
+  restart_mode = 'from_scratch'
+  prefix = 'equil-diam'
+  pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+  outdir = './tmp'
+/
+&system
+  ibrav = 0
+  nat =  250
+  ntyp =    1
+  ecutwfc = 80.0
+/
+&electrons
+  diagonalization = 'david'
+  mixing_mode= 'plain'
+  mixing_beta = 0.70
+  conv_thr =   1.0D-14
+/
+ATOMIC_SPECIES
+   C    12.011 C-PBE-NLCC.upf
+K_POINTS automatic
+   2   2   2   0   0   0
+CELL_PARAMETERS {angstrom}
+        -8.86829462      0.00000000      8.86829462
+         0.00000000      8.86829462      8.86829462
+        -8.86829462      8.86829462      0.00000000
+ATOMIC_POSITIONS {angstrom}
+  C       0.00000000      0.00000000      0.00000000
+  C     -16.84975978      9.75512408      9.75512408
+  C      -1.77365892      0.00000000      1.77365892
+  C      -9.75512408      9.75512408      2.66048839
+  C      -3.54731785      0.00000000      3.54731785
+  C     -11.52878301      9.75512408      4.43414731
+  C      -5.32097677      0.00000000      5.32097677
+  C     -13.30244193      9.75512408      6.20780623
+  C      -7.09463570      0.00000000      7.09463570
+  C     -15.07610085      9.75512408      7.98146516
+  C       0.00000000      1.77365892      1.77365892
+  C     -16.84975978     11.52878301     11.52878301
+  C      -1.77365892      1.77365892      3.54731785
+  C      -9.75512408     11.52878301      4.43414731
+  C      -3.54731785      1.77365892      5.32097677
+  C     -11.52878301     11.52878301      6.20780623
+  C      -5.32097677      1.77365892      7.09463570
+  C     -13.30244193     11.52878301      7.98146516
+  C      -7.09463570      1.77365892      8.86829462
+  C     -15.07610085     11.52878301      9.75512408
+  C       0.00000000      3.54731785      3.54731785
+  C     -16.84975978     13.30244193     13.30244193
+  C      -1.77365892      3.54731785      5.32097677
+  C      -9.75512408     13.30244193      6.20780623
+  C      -3.54731785      3.54731785      7.09463570
+  C     -11.52878301     13.30244193      7.98146516
+  C      -5.32097677      3.54731785      8.86829462
+  C     -13.30244193     13.30244193      9.75512408
+  C      -7.09463570      3.54731785     10.64195354
+  C     -15.07610085     13.30244193     11.52878301
+  C       0.00000000      5.32097677      5.32097677
+  C     -16.84975978     15.07610085     15.07610085
+  C      -1.77365892      5.32097677      7.09463570
+  C      -9.75512408     15.07610085      7.98146516
+  C      -3.54731785      5.32097677      8.86829462
+  C     -11.52878301     15.07610085      9.75512408
+  C      -5.32097677      5.32097677     10.64195354
+  C     -13.30244193     15.07610085     11.52878301
+  C      -7.09463570      5.32097677     12.41561247
+  C     -15.07610085     15.07610085     13.30244193
+  C       0.00000000      7.09463570      7.09463570
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+  C     -13.30244193     15.07610085     15.07610085
+

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/meta.json

@@ -0,0 +1,17 @@
+{
+  "idx": 202,
+  "prefix": "diamond-zg-A7-sc3-202",
+  "cell": "sc3",
+  "center": "equil",
+  "direction": "zg_axis",
+  "delta_rms_ang": 0.01,
+  "actual_rms_from_center_ang": 0.01,
+  "zg_rms_ang": 0.0668588489279093,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "clean_axis": "physical_fd_zg_axis"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a7_physical_fd",
+  "frame_id": "disp-202",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-202"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A7-sc3-202'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    -5.3209837466  0.0000000000  -5.3209837466
+    0.0000000000  5.3209837466  5.3209837466
+    5.3209837466  5.3209837466  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.000044397513      0.999723350334      0.999652026405
+  C       0.915597543354      0.083304042018      0.083549789805
+  C       0.001005416882      0.334695692952      0.667221165382
+  C       0.916825238823      0.415812604908      0.751012502359
+  C       0.000884553315      0.665418205368      0.334953631437
+  C       0.916098205162      0.750855067301      0.416398139824
+  C       0.000791737292      0.333060309057      0.000397483427
+  C       0.915996495330      0.414992195526      0.084466167477
+  C       0.997988084148      0.666398811680      0.667596226047
+  C       0.915353858455      0.749712572261      0.749749873328
+  C       0.999790962176      0.000575746446      0.332766978035
+  C       0.915985495524      0.083181013100      0.416414818444
+  C       0.999286153736      0.668102581150      0.999074084036
+  C       0.915889666287      0.750390924883      0.083606023051
+  C       0.999223373988      0.998559252074      0.667662707361
+  C       0.917624285135      0.085915826283      0.748839576810
+  C       0.000718222623      0.332406666806      0.333782718232
+  C       0.916524083827      0.417313083825      0.415459150232
+  C       0.334413151028      0.334087915852      0.999888127334
+  C       0.251603879935      0.417041972130      0.083013222092
+  C       0.332188719645      0.667160037988      0.665338374177
+  C       0.249382325392      0.749631019894      0.748210996059
+  C       0.331722143854      0.998877233405      0.331064551905
+  C       0.249770965914      0.083405216228      0.416092828595
+  C       0.333429519740      0.667463011933      0.998663826100
+  C       0.249357556369      0.748744191784      0.082363954763
+  C       0.333908300284      0.000636728328      0.667531172260
+  C       0.249996046613      0.081695714721      0.751671002591
+  C       0.333919352277      0.333498057975      0.332719544247
+  C       0.250450713642      0.416502699930      0.418537771660
+  C       0.333054236872      0.998980932202      0.999938353213
+  C       0.249764979769      0.081770889662      0.083279835324
+  C       0.334515400794      0.334513428113      0.666447512117
+  C       0.251689155090      0.418876296392      0.749681107434
+  C       0.333269037880      0.666381809241      0.333743914544
+  C       0.251216730749      0.749966444978      0.417180401825
+  C       0.666289664863      0.667217508603      0.999771134409
+  C       0.583663910735      0.750265924944      0.083576823265
+  C       0.667969183083      0.999297855922      0.667035491173
+  C       0.583780163261      0.083233322577      0.751472711126
+  C       0.667308207974      0.333725698301      0.332642719293
+  C       0.583072853998      0.415648837358      0.417103534707
+  C       0.665518222250      0.998946951077      0.999823845848
+  C       0.584060430137      0.084128780787      0.084087395364
+  C       0.666841928313      0.332826686380      0.668613859401
+  C       0.584129079799      0.416971708014      0.750533288230
+  C       0.667128318788      0.666092827375      0.332427865580
+  C       0.583134756176      0.748844626255      0.416288571254
+  C       0.666704756184      0.334012712801      0.000764611944
+  C       0.581429389819      0.417361617528      0.081686237507
+  C       0.665689079374      0.667165456748      0.666876088005
+  C       0.583023643425      0.751102181713      0.749194648569
+  C       0.666397826847      0.000174566390      0.333602025403
+  C       0.584578585689      0.083331155256      0.416529600857
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A7-sc3-202'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A7-sc3-202'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    -5.3209837466  0.0000000000  -5.3209837466
+    0.0000000000  5.3209837466  5.3209837466
+    5.3209837466  5.3209837466  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.000044397513      0.999723350334      0.999652026405
+  C       0.915597543354      0.083304042018      0.083549789805
+  C       0.001005416882      0.334695692952      0.667221165382
+  C       0.916825238823      0.415812604908      0.751012502359
+  C       0.000884553315      0.665418205368      0.334953631437
+  C       0.916098205162      0.750855067301      0.416398139824
+  C       0.000791737292      0.333060309057      0.000397483427
+  C       0.915996495330      0.414992195526      0.084466167477
+  C       0.997988084148      0.666398811680      0.667596226047
+  C       0.915353858455      0.749712572261      0.749749873328
+  C       0.999790962176      0.000575746446      0.332766978035
+  C       0.915985495524      0.083181013100      0.416414818444
+  C       0.999286153736      0.668102581150      0.999074084036
+  C       0.915889666287      0.750390924883      0.083606023051
+  C       0.999223373988      0.998559252074      0.667662707361
+  C       0.917624285135      0.085915826283      0.748839576810
+  C       0.000718222623      0.332406666806      0.333782718232
+  C       0.916524083827      0.417313083825      0.415459150232
+  C       0.334413151028      0.334087915852      0.999888127334
+  C       0.251603879935      0.417041972130      0.083013222092
+  C       0.332188719645      0.667160037988      0.665338374177
+  C       0.249382325392      0.749631019894      0.748210996059
+  C       0.331722143854      0.998877233405      0.331064551905
+  C       0.249770965914      0.083405216228      0.416092828595
+  C       0.333429519740      0.667463011933      0.998663826100
+  C       0.249357556369      0.748744191784      0.082363954763
+  C       0.333908300284      0.000636728328      0.667531172260
+  C       0.249996046613      0.081695714721      0.751671002591
+  C       0.333919352277      0.333498057975      0.332719544247
+  C       0.250450713642      0.416502699930      0.418537771660
+  C       0.333054236872      0.998980932202      0.999938353213
+  C       0.249764979769      0.081770889662      0.083279835324
+  C       0.334515400794      0.334513428113      0.666447512117
+  C       0.251689155090      0.418876296392      0.749681107434
+  C       0.333269037880      0.666381809241      0.333743914544
+  C       0.251216730749      0.749966444978      0.417180401825
+  C       0.666289664863      0.667217508603      0.999771134409
+  C       0.583663910735      0.750265924944      0.083576823265
+  C       0.667969183083      0.999297855922      0.667035491173
+  C       0.583780163261      0.083233322577      0.751472711126
+  C       0.667308207974      0.333725698301      0.332642719293
+  C       0.583072853998      0.415648837358      0.417103534707
+  C       0.665518222250      0.998946951077      0.999823845848
+  C       0.584060430137      0.084128780787      0.084087395364
+  C       0.666841928313      0.332826686380      0.668613859401
+  C       0.584129079799      0.416971708014      0.750533288230
+  C       0.667128318788      0.666092827375      0.332427865580
+  C       0.583134756176      0.748844626255      0.416288571254
+  C       0.666704756184      0.334012712801      0.000764611944
+  C       0.581429389819      0.417361617528      0.081686237507
+  C       0.665689079374      0.667165456748      0.666876088005
+  C       0.583023643425      0.751102181713      0.749194648569
+  C       0.666397826847      0.000174566390      0.333602025403
+  C       0.584578585689      0.083331155256      0.416529600857
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/meta.json

@@ -0,0 +1,17 @@
+{
+  "idx": 203,
+  "prefix": "diamond-zg-A7-sc3-203",
+  "cell": "sc3",
+  "center": "equil",
+  "direction": "zg_axis",
+  "delta_rms_ang": -0.02,
+  "actual_rms_from_center_ang": 0.02,
+  "zg_rms_ang": 0.0668588489279093,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "clean_axis": "physical_fd_zg_axis"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a7_physical_fd",
+  "frame_id": "disp-203",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-203"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A7-sc3-203'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    -5.3209837466  0.0000000000  -5.3209837466
+    0.0000000000  5.3209837466  5.3209837466
+    5.3209837466  5.3209837466  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.999911204974      0.000553299333      0.000695947189
+  C       0.918804914702      0.083391914554      0.082900418980
+  C       0.997989166237      0.330608614097      0.665557669236
+  C       0.916349520945      0.418374785955      0.747974996691
+  C       0.998230893371      0.669163589263      0.330092737127
+  C       0.917803588267      0.748289861169      0.417203721762
+  C       0.998416525415      0.333879381886      0.999205033146
+  C       0.918007010749      0.420015607539      0.081067663636
+  C       0.004023831704      0.667202376640      0.664807547907
+  C       0.919292281680      0.750574851249      0.750500254754
+  C       0.000418075648      0.998848507108      0.334466043931
+  C       0.918029007542      0.083637969572      0.417170364522
+  C       0.001427692527      0.663794837699      0.001851831928
+  C       0.918220668835      0.749218148824      0.082787952488
+  C       0.001553252025      0.002881495851      0.664674585278
+  C       0.914751428320      0.078168343205      0.752320847790
+  C       0.998563554754      0.335186666388      0.332434563537
+  C       0.916951830937      0.415373828121      0.419081700945
+  C       0.331173697944      0.331824168295      0.000223745333
+  C       0.246792238721      0.415916051511      0.083973557226
+  C       0.335622560710      0.665679924024      0.669323251646
+  C       0.251235347806      0.750737955983      0.753578009292
+  C       0.336555712293      0.002245533191      0.337870896190
+  C       0.250458066762      0.083189563315      0.417814344220
+  C       0.333140960520      0.665073976133      0.002672347800
+  C       0.251284885852      0.752511612203      0.085272091883
+  C       0.332183399432      0.998726543345      0.664937655480
+  C       0.250007905364      0.086608566330      0.746657996229
+  C       0.332161295446      0.333003884051      0.334560911506
+  C       0.249098571307      0.416994595912      0.412924458090
+  C       0.333891526257      0.002038135596      0.000123293575
+  C       0.250470039052      0.086458216447      0.083440330762
+  C       0.330969198412      0.330973143773      0.667104975765
+  C       0.246621688410      0.412247402988      0.750637786541
+  C       0.333461924241      0.667236381517      0.332512170912
+  C       0.247566537093      0.750067105815      0.415639197759
+  C       0.667420670273      0.665564982793      0.000457731181
+  C       0.582672177121      0.749468145882      0.082846354880
+  C       0.664061633834      0.001404288156      0.665929017654
+  C       0.582439672068      0.083533350618      0.747054579158
+  C       0.665383584053      0.332548603397      0.334714561415
+  C       0.583854290595      0.418702321055      0.415792931995
+  C       0.668963555499      0.002106097846      0.000352308303
+  C       0.581879138316      0.081742434198      0.081825210681
+  C       0.666316143373      0.334346627240      0.662772281198
+  C       0.581741838993      0.416056579743      0.748933424949
+  C       0.665743362424      0.667814345249      0.335144268840
+  C       0.583730486239      0.752310743261      0.417422858902
+  C       0.666590487632      0.331974574397      0.998470776111
+  C       0.587141218952      0.415276760716      0.086627526396
+  C       0.668621841253      0.665669086504      0.666247823990
+  C       0.583952711741      0.747795632346      0.751610704271
+  C       0.667204346307      0.999650867219      0.332795949194
+  C       0.580842827212      0.083337685260      0.416940799696
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A7-sc3-203'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A7-sc3-203'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    -5.3209837466  0.0000000000  -5.3209837466
+    0.0000000000  5.3209837466  5.3209837466
+    5.3209837466  5.3209837466  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.999911204974      0.000553299333      0.000695947189
+  C       0.918804914702      0.083391914554      0.082900418980
+  C       0.997989166237      0.330608614097      0.665557669236
+  C       0.916349520945      0.418374785955      0.747974996691
+  C       0.998230893371      0.669163589263      0.330092737127
+  C       0.917803588267      0.748289861169      0.417203721762
+  C       0.998416525415      0.333879381886      0.999205033146
+  C       0.918007010749      0.420015607539      0.081067663636
+  C       0.004023831704      0.667202376640      0.664807547907
+  C       0.919292281680      0.750574851249      0.750500254754
+  C       0.000418075648      0.998848507108      0.334466043931
+  C       0.918029007542      0.083637969572      0.417170364522
+  C       0.001427692527      0.663794837699      0.001851831928
+  C       0.918220668835      0.749218148824      0.082787952488
+  C       0.001553252025      0.002881495851      0.664674585278
+  C       0.914751428320      0.078168343205      0.752320847790
+  C       0.998563554754      0.335186666388      0.332434563537
+  C       0.916951830937      0.415373828121      0.419081700945
+  C       0.331173697944      0.331824168295      0.000223745333
+  C       0.246792238721      0.415916051511      0.083973557226
+  C       0.335622560710      0.665679924024      0.669323251646
+  C       0.251235347806      0.750737955983      0.753578009292
+  C       0.336555712293      0.002245533191      0.337870896190
+  C       0.250458066762      0.083189563315      0.417814344220
+  C       0.333140960520      0.665073976133      0.002672347800
+  C       0.251284885852      0.752511612203      0.085272091883
+  C       0.332183399432      0.998726543345      0.664937655480
+  C       0.250007905364      0.086608566330      0.746657996229
+  C       0.332161295446      0.333003884051      0.334560911506
+  C       0.249098571307      0.416994595912      0.412924458090
+  C       0.333891526257      0.002038135596      0.000123293575
+  C       0.250470039052      0.086458216447      0.083440330762
+  C       0.330969198412      0.330973143773      0.667104975765
+  C       0.246621688410      0.412247402988      0.750637786541
+  C       0.333461924241      0.667236381517      0.332512170912
+  C       0.247566537093      0.750067105815      0.415639197759
+  C       0.667420670273      0.665564982793      0.000457731181
+  C       0.582672177121      0.749468145882      0.082846354880
+  C       0.664061633834      0.001404288156      0.665929017654
+  C       0.582439672068      0.083533350618      0.747054579158
+  C       0.665383584053      0.332548603397      0.334714561415
+  C       0.583854290595      0.418702321055      0.415792931995
+  C       0.668963555499      0.002106097846      0.000352308303
+  C       0.581879138316      0.081742434198      0.081825210681
+  C       0.666316143373      0.334346627240      0.662772281198
+  C       0.581741838993      0.416056579743      0.748933424949
+  C       0.665743362424      0.667814345249      0.335144268840
+  C       0.583730486239      0.752310743261      0.417422858902
+  C       0.666590487632      0.331974574397      0.998470776111
+  C       0.587141218952      0.415276760716      0.086627526396
+  C       0.668621841253      0.665669086504      0.666247823990
+  C       0.583952711741      0.747795632346      0.751610704271
+  C       0.667204346307      0.999650867219      0.332795949194
+  C       0.580842827212      0.083337685260      0.416940799696
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/meta.json

@@ -0,0 +1,17 @@
+{
+  "idx": 204,
+  "prefix": "diamond-zg-A7-sc3-204",
+  "cell": "sc3",
+  "center": "equil",
+  "direction": "zg_axis",
+  "delta_rms_ang": 0.02,
+  "actual_rms_from_center_ang": 0.02,
+  "zg_rms_ang": 0.0668588489279093,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "clean_axis": "physical_fd_zg_axis"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a7_physical_fd",
+  "frame_id": "disp-204",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-204"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A7-sc3-204'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    -5.3209837466  0.0000000000  -5.3209837466
+    0.0000000000  5.3209837466  5.3209837466
+    5.3209837466  5.3209837466  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.000088795026      0.999446700667      0.999304052811
+  C       0.914528419571      0.083274751173      0.083766246747
+  C       0.002010833763      0.336058052570      0.667775664097
+  C       0.916983811449      0.414958544559      0.752025004249
+  C       0.001769106629      0.664169744070      0.336573929540
+  C       0.915529744127      0.751710136012      0.416129612511
+  C       0.001583474585      0.332787284780      0.000794966854
+  C       0.915326323524      0.413317724854      0.085599002091
+  C       0.995976168296      0.666130956694      0.668525785426
+  C       0.914041050713      0.749425145932      0.749499746186
+  C       0.999581924352      0.001151492892      0.332200622736
+  C       0.915304324852      0.083028694276      0.416162969751
+  C       0.998572307473      0.669538495634      0.998148168072
+  C       0.915112665438      0.750781850236      0.083878713239
+  C       0.998446747975      0.997118504149      0.668658748056
+  C       0.918581904074      0.088498320642      0.747679153150
+  C       0.001436445246      0.331480000278      0.334232103130
+  C       0.916381501457      0.417959502393      0.414251633328
+  C       0.335492968723      0.334842498371      0.999776254667
+  C       0.253207760339      0.417417279003      0.082693110380
+  C       0.331044105957      0.667653409310      0.664010081688
+  C       0.248764651254      0.749262041198      0.746421991647
+  C       0.330110954374      0.997754466809      0.328795770477
+  C       0.249541932298      0.083477100533      0.415518990053
+  C       0.333525706147      0.668259357200      0.997327652200
+  C       0.248715113208      0.747488384978      0.081394575724
+  C       0.334483267235      0.001273456655      0.668395677853
+  C       0.249992093696      0.080058097518      0.753342004711
+  C       0.334505371220      0.333662782616      0.332105755161
+  C       0.250901427753      0.416338734603      0.420408876183
+  C       0.332775140410      0.997961864404      0.999876706425
+  C       0.249529960008      0.080208447401      0.083226336844
+  C       0.335697468255      0.335693522893      0.666228357568
+  C       0.253378310650      0.421085927526      0.749362214399
+  C       0.333204742426      0.666096951816      0.334154495755
+  C       0.252433461968      0.749932891366      0.417694136514
+  C       0.665912663060      0.667768350540      0.999542268819
+  C       0.583994488606      0.750531851299      0.083820312726
+  C       0.669271699500      0.998595711844      0.667404315680
+  C       0.584226993659      0.083133313229      0.752945421782
+  C       0.667949749281      0.334118063269      0.331952105252
+  C       0.582812375132      0.414631009459      0.417540402278
+  C       0.664369777834      0.997893902154      0.999647691697
+  C       0.584787527411      0.084924229650      0.084841456925
+  C       0.667017189960      0.332320039427      0.670561052136
+  C       0.584924826734      0.417276750771      0.751066575991
+  C       0.667589970909      0.665518988084      0.331522397827
+  C       0.582936179488      0.747689253920      0.415910475371
+  C       0.666742845702      0.334692092269      0.001529223889
+  C       0.579525446775      0.418056569798      0.080039141211
+  C       0.664711492081      0.667664246829      0.667085509343
+  C       0.582713953986      0.752204364835      0.748389296668
+  C       0.666128987027      0.000349132781      0.333870717472
+  C       0.585823838515      0.083328978588      0.416392534577
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A7-sc3-204'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A7-sc3-204'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    -5.3209837466  0.0000000000  -5.3209837466
+    0.0000000000  5.3209837466  5.3209837466
+    5.3209837466  5.3209837466  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.000088795026      0.999446700667      0.999304052811
+  C       0.914528419571      0.083274751173      0.083766246747
+  C       0.002010833763      0.336058052570      0.667775664097
+  C       0.916983811449      0.414958544559      0.752025004249
+  C       0.001769106629      0.664169744070      0.336573929540
+  C       0.915529744127      0.751710136012      0.416129612511
+  C       0.001583474585      0.332787284780      0.000794966854
+  C       0.915326323524      0.413317724854      0.085599002091
+  C       0.995976168296      0.666130956694      0.668525785426
+  C       0.914041050713      0.749425145932      0.749499746186
+  C       0.999581924352      0.001151492892      0.332200622736
+  C       0.915304324852      0.083028694276      0.416162969751
+  C       0.998572307473      0.669538495634      0.998148168072
+  C       0.915112665438      0.750781850236      0.083878713239
+  C       0.998446747975      0.997118504149      0.668658748056
+  C       0.918581904074      0.088498320642      0.747679153150
+  C       0.001436445246      0.331480000278      0.334232103130
+  C       0.916381501457      0.417959502393      0.414251633328
+  C       0.335492968723      0.334842498371      0.999776254667
+  C       0.253207760339      0.417417279003      0.082693110380
+  C       0.331044105957      0.667653409310      0.664010081688
+  C       0.248764651254      0.749262041198      0.746421991647
+  C       0.330110954374      0.997754466809      0.328795770477
+  C       0.249541932298      0.083477100533      0.415518990053
+  C       0.333525706147      0.668259357200      0.997327652200
+  C       0.248715113208      0.747488384978      0.081394575724
+  C       0.334483267235      0.001273456655      0.668395677853
+  C       0.249992093696      0.080058097518      0.753342004711
+  C       0.334505371220      0.333662782616      0.332105755161
+  C       0.250901427753      0.416338734603      0.420408876183
+  C       0.332775140410      0.997961864404      0.999876706425
+  C       0.249529960008      0.080208447401      0.083226336844
+  C       0.335697468255      0.335693522893      0.666228357568
+  C       0.253378310650      0.421085927526      0.749362214399
+  C       0.333204742426      0.666096951816      0.334154495755
+  C       0.252433461968      0.749932891366      0.417694136514
+  C       0.665912663060      0.667768350540      0.999542268819
+  C       0.583994488606      0.750531851299      0.083820312726
+  C       0.669271699500      0.998595711844      0.667404315680
+  C       0.584226993659      0.083133313229      0.752945421782
+  C       0.667949749281      0.334118063269      0.331952105252
+  C       0.582812375132      0.414631009459      0.417540402278
+  C       0.664369777834      0.997893902154      0.999647691697
+  C       0.584787527411      0.084924229650      0.084841456925
+  C       0.667017189960      0.332320039427      0.670561052136
+  C       0.584924826734      0.417276750771      0.751066575991
+  C       0.667589970909      0.665518988084      0.331522397827
+  C       0.582936179488      0.747689253920      0.415910475371
+  C       0.666742845702      0.334692092269      0.001529223889
+  C       0.579525446775      0.418056569798      0.080039141211
+  C       0.664711492081      0.667664246829      0.667085509343
+  C       0.582713953986      0.752204364835      0.748389296668
+  C       0.666128987027      0.000349132781      0.333870717472
+  C       0.585823838515      0.083328978588      0.416392534577
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/meta.json

@@ -0,0 +1,17 @@
+{
+  "idx": 205,
+  "prefix": "diamond-zg-A7-sc3-205",
+  "cell": "sc3",
+  "center": "equil",
+  "direction": "transverse_00",
+  "delta_rms_ang": -0.015,
+  "actual_rms_from_center_ang": 0.015,
+  "zg_rms_ang": 0.0668588489279093,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "clean_axis": "physical_fd_transverse_collective"
+}