diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/diag_compare.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/diag_compare.py new file mode 100644 index 0000000000000000000000000000000000000000..e38f95ac8d22d9fcab49f6d2afa61d8aab7ce43e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/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()) diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/eig_report.txt b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/eig_report.txt new file mode 100644 index 0000000000000000000000000000000000000000..eea53a145be3e09bc84d6b21b36803865de92c81 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/eig_report.txt @@ -0,0 +1,15 @@ +k-points: 2 + k=[0.0, 0.0, 0.0] nbnd=268 range=[-8.105,18.525] eV + k=[0.0, 1.08, 1.08] nbnd=268 range=[-8.090,18.602] eV +k=[0.0, 0.0, 0.0] ndim=1664 compare n=268 + HPRO[:10]=[-7.9928, -6.5104, -6.4266, -6.3707, -6.3352, -6.2908, -6.2542, -6.2203, -6.1038, -5.8664] + QE [:10]=[-8.1048, -6.5843, -6.5008, -6.4448, -6.4084, -6.3647, -6.3288, -6.2936, -6.1776, -5.9414] + MAE=0.0562 eV MAX=0.1120 eV +k=[0.0, 1.08, 1.08] ndim=1664 compare n=268 + HPRO[:10]=[-7.9796, -6.6179, -6.5051, -6.4564, -6.4016, -6.2291, -6.1605, -6.0999, -6.0189, -5.9733] + QE [:10]=[-8.0902, -6.6938, -6.5811, -6.5318, -6.4769, -6.301, -6.2351, -6.1721, -6.0926, -6.0465] + MAE=0.0562 eV MAX=0.1106 eV + +GAP CALC: natoms=128 n_occ=256 + HPRO: VBM_avg(top3 Γ)=13.7751 CBM(Q)=17.7771 gap=4.0020 eV + QE: VBM_avg(top3 Γ)=13.7417 CBM(Q)=17.7432 gap=4.0015 eV diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f3e3c8ef301a8343ce1dd4297696c1369fbc816e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/meta.release.json @@ -0,0 +1,10 @@ +{ + "dataset": "zg_endpoints", + "endpoint": "ZG", + "frame_id": "sc4/ZG", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc4/ZG", + "supercell": "sc4" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..0151c9a7ca38b5b0158e71bb04cabef61aaa2d66 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/nscf.in @@ -0,0 +1,159 @@ + &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 = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ +&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} + -7.09465815 0.00000000 7.09465815 + 0.00000000 7.09465815 7.09465815 + -7.09465815 7.09465815 0.00000000 +ATOMIC_POSITIONS {angstrom} + C 0.01840620 0.01428951 -0.05720820 + C 0.89819028 0.92807464 0.88723385 + C -1.74844318 0.08708253 1.78143889 + C -0.95653928 0.87650819 2.60833413 + C -3.56043465 0.01165274 3.47837983 + C -2.68838628 0.87805333 4.38996164 + C -5.32591648 0.03461609 5.20995895 + C -4.44546919 0.85529366 6.24328452 + C 0.02123460 1.77710247 1.80272867 + C 0.94419925 2.68271443 2.60894215 + C -1.76732095 1.72335377 3.55991693 + C -0.90487952 2.67668337 4.43977827 + C -3.55413671 1.74675858 5.33166760 + C -2.71214528 2.69653237 6.29503960 + C -5.34293607 1.78223754 7.13696782 + C -4.45222365 2.62019356 8.01039878 + C -0.01243334 3.53210747 3.51888751 + C 0.87992154 4.38620314 4.44705045 + C -1.78393017 3.48103065 5.34194176 + C -0.88324559 4.48610028 6.17763124 + C -3.53631245 3.55219024 7.16567326 + C -2.72255790 4.45178017 8.05662347 + C -5.34691128 3.56027311 8.92574711 + C -4.41927911 4.39764117 9.74187756 + C 0.03540471 5.38034645 5.28521114 + C 0.86218959 6.24651928 6.17275603 + C -1.78423217 5.30384108 7.07601015 + C -0.91597240 6.17639814 7.98410135 + C -3.59107853 5.29157430 8.90837034 + C -2.72716822 6.16690056 9.70978787 + C -5.33914847 5.25563581 10.65119685 + C -4.45173803 6.18589773 11.48444120 + C -1.77301989 1.72558518 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-9.79879179 8.00624698 7.98726386 + C -5.32437235 8.91452179 3.50212679 + C -4.50028143 9.75778746 4.40245618 + C -7.11416701 8.86824995 5.36905892 + C -6.23444212 9.76365296 6.26061013 + C -8.90774125 8.81773399 7.13240465 + C -7.99809989 9.75745837 8.02005288 + C -10.63596621 8.85653098 8.88581434 + C -9.78990825 9.75481257 9.76364092 + C -5.38694940 10.63870632 5.31836437 + C -4.43163018 11.48236529 6.17839077 + C -7.06562863 10.67029936 7.09454377 + C -6.22187735 11.57387956 8.03185713 + C -8.78919812 10.64704103 8.86554897 + C -8.01160078 11.51224464 9.73830569 + C -10.67911768 10.63558293 10.62302317 + C -9.79695569 11.46136548 11.52699267 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..330504454976868f45608aa29c0d1d3430aff4d2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'ZG-diam' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..fc824ef14229865623a461f24734700fac4e063d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/scf.in @@ -0,0 +1,156 @@ + &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 = 128 + 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} + -7.09465815 0.00000000 7.09465815 + 0.00000000 7.09465815 7.09465815 + -7.09465815 7.09465815 0.00000000 +ATOMIC_POSITIONS {angstrom} + C 0.01840620 0.01428951 -0.05720820 + C 0.89819028 0.92807464 0.88723385 + C -1.74844318 0.08708253 1.78143889 + C -0.95653928 0.87650819 2.60833413 + C -3.56043465 0.01165274 3.47837983 + C -2.68838628 0.87805333 4.38996164 + C -5.32591648 0.03461609 5.20995895 + C -4.44546919 0.85529366 6.24328452 + C 0.02123460 1.77710247 1.80272867 + C 0.94419925 2.68271443 2.60894215 + C -1.76732095 1.72335377 3.55991693 + C -0.90487952 2.67668337 4.43977827 + C -3.55413671 1.74675858 5.33166760 + C -2.71214528 2.69653237 6.29503960 + C -5.34293607 1.78223754 7.13696782 + C -4.45222365 2.62019356 8.01039878 + C -0.01243334 3.53210747 3.51888751 + C 0.87992154 4.38620314 4.44705045 + C -1.78393017 3.48103065 5.34194176 + C -0.88324559 4.48610028 6.17763124 + C -3.53631245 3.55219024 7.16567326 + C -2.72255790 4.45178017 8.05662347 + C -5.34691128 3.56027311 8.92574711 + C -4.41927911 4.39764117 9.74187756 + C 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a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/diag_compare.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/diag_compare.py new file mode 100644 index 0000000000000000000000000000000000000000..e38f95ac8d22d9fcab49f6d2afa61d8aab7ce43e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/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()) diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/eig_report.txt b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/eig_report.txt new file mode 100644 index 0000000000000000000000000000000000000000..e9759d5e649a6169efa5297d7753153756a98f3e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/eig_report.txt @@ -0,0 +1,15 @@ +k-points: 2 + k=[0.0, 0.0, 0.0] nbnd=268 range=[-8.046,18.508] eV + k=[0.0, 1.08, 1.08] nbnd=268 range=[-8.031,18.725] eV +k=[0.0, 0.0, 0.0] ndim=1664 compare n=268 + HPRO[:10]=[-7.934, -6.2395, -6.2395, -6.2395, -6.2395, -6.2395, -6.2395, -6.2395, -6.2395, -5.663] + QE [:10]=[-8.0457, -6.3126, -6.3126, -6.3126, -6.3126, -6.3126, -6.3126, -6.3126, -6.3126, -5.7376] + MAE=0.0551 eV MAX=0.1117 eV +k=[0.0, 1.08, 1.08] ndim=1664 compare n=268 + HPRO[:10]=[-7.9205, -6.4058, -6.4058, -6.4058, -6.4058, -6.0447, -6.0447, -6.0447, -6.0447, -6.0105] + QE [:10]=[-8.0308, -6.4809, -6.4809, -6.4809, -6.4809, -6.1154, -6.1154, -6.1154, -6.1154, -6.0887] + MAE=0.0551 eV MAX=0.1103 eV + +GAP CALC: natoms=128 n_occ=256 + HPRO: VBM_avg(top3 Γ)=13.6691 CBM(Q)=18.1083 gap=4.4393 eV + QE: VBM_avg(top3 Γ)=13.6349 CBM(Q)=18.0740 gap=4.4391 eV diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5a4048577383face2c887be4365135dddcf3140a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/meta.release.json @@ -0,0 +1,10 @@ +{ + "dataset": "zg_endpoints", + "endpoint": "equil", + "frame_id": "sc4/equil", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc4/equil", + "supercell": "sc4" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..b251b470dfe298e3049ee2ec2272822a5c78fb22 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/nscf.in @@ -0,0 +1,160 @@ + &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 = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ +&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} + -7.09465815 0.00000000 7.09465815 + 0.00000000 7.09465815 7.09465815 + -7.09465815 7.09465815 0.00000000 +ATOMIC_POSITIONS {angstrom} + C 0.00000000 0.00000000 0.00000000 + C -13.30248403 7.98149042 7.98149042 + C -1.77366454 0.00000000 1.77366454 + C -7.98149042 7.98149042 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0000000000000000000000000000000000000000..bbfa149542512ebc577cff536486d41f476a4185 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'equil-diam' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..148fca557f9af94ec06f5275ea2df9a1485f242e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/scf.in @@ -0,0 +1,157 @@ + &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 = 128 + 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} + -7.09465815 0.00000000 7.09465815 + 0.00000000 7.09465815 7.09465815 + -7.09465815 7.09465815 0.00000000 +ATOMIC_POSITIONS {angstrom} + C 0.00000000 0.00000000 0.00000000 + C -13.30248403 7.98149042 7.98149042 + C -1.77366454 0.00000000 1.77366454 + C -7.98149042 7.98149042 2.66049681 + C -3.54732907 0.00000000 3.54732907 + C -9.75515496 7.98149042 4.43416134 + C -5.32099361 0.00000000 5.32099361 + C -11.52881949 7.98149042 6.20782588 + C 0.00000000 1.77366454 1.77366454 + C -13.30248403 9.75515496 9.75515496 + C -1.77366454 1.77366454 3.54732907 + C -7.98149042 9.75515496 4.43416134 + C -3.54732907 1.77366454 5.32099361 + C -9.75515496 9.75515496 6.20782588 + C -5.32099361 1.77366454 7.09465815 + C -11.52881949 9.75515496 7.98149042 + C 0.00000000 3.54732907 3.54732907 + C -13.30248403 11.52881949 11.52881949 + C -1.77366454 3.54732907 5.32099361 + C 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-6.20782588 11.52881949 7.98149042 + C -8.86832269 10.64198722 8.86832269 + C -7.98149042 11.52881949 9.75515496 + C -10.64198722 10.64198722 10.64198722 + C -9.75515496 11.52881949 11.52881949 + diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/eig_report.txt b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/eig_report.txt new file mode 100644 index 0000000000000000000000000000000000000000..db6213385aac6564024c1f2bb075805680552ed0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/eig_report.txt @@ -0,0 +1,15 @@ +k-points: 2 + k=[0.0, 0.0, 0.0] nbnd=684 range=[-8.046,22.782] eV + k=[0.0, 1.08, 1.08] nbnd=684 range=[-8.036,23.335] eV +k=[0.0, 0.0, 0.0] ndim=3250 compare n=684 + HPRO[:10]=[-7.9342, -6.8504, -6.8504, -6.8504, -6.8504, -6.8504, -6.8504, -6.8504, -6.8504, -6.4791] + QE [:10]=[-8.0459, -6.9325, -6.9325, -6.9325, -6.9325, -6.9325, -6.9325, -6.9325, -6.9325, -6.5627] + MAE=0.0580 eV MAX=0.1117 eV +k=[0.0, 1.08, 1.08] ndim=3250 compare n=684 + HPRO[:10]=[-7.9255, -6.9572, -6.9572, -6.9572, -6.9572, -6.7252, -6.7252, -6.7252, -6.7252, -6.7029] + QE [:10]=[-8.0363, -7.0411, -7.0411, -7.0411, -7.0411, -6.8051, -6.8051, -6.8051, -6.8051, -6.7892] + MAE=0.0579 eV MAX=0.1108 eV + +GAP CALC: natoms=250 n_occ=500 + HPRO: VBM_avg(top3 Γ)=13.6689 CBM(Q)=17.9063 gap=4.2374 eV + QE: VBM_avg(top3 Γ)=13.6347 CBM(Q)=17.8789 gap=4.2442 eV diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..5a369c478a691c17baeaa2a997a64e09fda04e23 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/nscf.in @@ -0,0 +1,282 @@ + &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 = 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b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/diag_compare.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/diag_compare.py new file mode 100644 index 0000000000000000000000000000000000000000..e38f95ac8d22d9fcab49f6d2afa61d8aab7ce43e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/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()) diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/eig_report.txt b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/eig_report.txt new file mode 100644 index 0000000000000000000000000000000000000000..4a21192d83d9807f3310a14eaa45b948fc4c98d2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/eig_report.txt @@ -0,0 +1,15 @@ +k-points: 2 + k=[0.0, 0.0, 0.0] nbnd=876 range=[-8.103,18.296] eV + k=[0.0, 1.08, 1.08] nbnd=876 range=[-8.096,18.325] eV +k=[0.0, 0.0, 0.0] ndim=5616 compare n=876 + HPRO[:10]=[-7.9907, -7.3111, -7.3042, -7.2893, -7.2659, -7.2578, -7.2374, -7.2315, -7.1493, -7.0313] + QE [:10]=[-8.1026, -7.3994, -7.3927, -7.378, -7.3545, -7.3466, -7.3258, -7.32, -7.2379, -7.1204] + MAE=0.0562 eV MAX=0.1119 eV +k=[0.0, 1.08, 1.08] ndim=5616 compare n=876 + HPRO[:10]=[-7.9848, -7.3585, -7.3498, -7.3303, -7.3065, -7.2119, -7.1833, -7.1699, -7.1383, -7.0857] + QE [:10]=[-8.0961, -7.4483, -7.4395, -7.4206, -7.396, -7.2999, -7.2706, -7.2573, -7.2269, -7.174] + MAE=0.0562 eV MAX=0.1113 eV + +GAP CALC: natoms=432 n_occ=864 + HPRO: VBM_avg(top3 Γ)=13.7891 CBM(Q)=17.6152 gap=3.8261 eV + QE: VBM_avg(top3 Γ)=13.7560 CBM(Q)=17.5849 gap=3.8289 eV diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..4d5a644fd3d3f9dd580908ac29a85fb7ebb1cf4a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/meta.release.json @@ -0,0 +1,10 @@ +{ + "dataset": "zg_endpoints", + "endpoint": "ZG", + "frame_id": "sc6/ZG", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc6/ZG", + "supercell": "sc6" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..2717037648b80ff94fba3a347edb7c1045b55f7e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/nscf.in @@ -0,0 +1,463 @@ + &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 = 432 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 876 +/ +&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} + -10.64196852 0.00000000 10.64196852 + 0.00000000 10.64196852 10.64196852 + -10.64196852 10.64196852 0.00000000 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18.64241921 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..330504454976868f45608aa29c0d1d3430aff4d2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'ZG-diam' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..96ecd8335783e3925e8c733fd7939b6226076bca --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/scf.in @@ -0,0 +1,460 @@ + &control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'ZG-diam' + pseudo_dir = 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-8.90744867 17.69992879 8.84734644 + C -7.92901129 18.68506492 9.68692338 + C -10.64457367 17.70931849 10.61076232 + C -9.76265203 18.61077505 11.50656158 + C -12.38711819 17.72324126 12.41745149 + C -11.50867611 18.62438779 13.26649187 + C -14.17500087 17.72259260 14.15613718 + C -13.22909109 18.65412511 15.03994610 + C -15.99255314 17.77527065 15.98596575 + C -15.08861784 18.66523201 16.85149041 + C -17.70699928 17.76004154 17.70837786 + C -16.85410911 18.59818421 18.64241921 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/diag_compare.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/diag_compare.py new file mode 100644 index 0000000000000000000000000000000000000000..e38f95ac8d22d9fcab49f6d2afa61d8aab7ce43e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/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()) diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/eig_report.txt b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/eig_report.txt new file mode 100644 index 0000000000000000000000000000000000000000..d045db6f52c6dbeac829c3a4cd38c79bc0677a0b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/eig_report.txt @@ -0,0 +1,15 @@ +k-points: 2 + k=[0.0, 0.0, 0.0] nbnd=876 range=[-8.044,18.510] eV + k=[0.0, 1.08, 1.08] nbnd=876 range=[-8.037,18.562] eV +k=[0.0, 0.0, 0.0] ndim=5616 compare n=876 + HPRO[:10]=[-7.9322, -7.181, -7.181, -7.181, -7.181, -7.181, -7.181, -7.181, -7.181, -6.9225] + QE [:10]=[-8.0439, -7.2693, -7.2693, -7.2693, -7.2693, -7.2693, -7.2693, -7.2693, -7.2693, -7.0117] + MAE=0.0550 eV MAX=0.1117 eV +k=[0.0, 1.08, 1.08] ndim=5616 compare n=876 + HPRO[:10]=[-7.9262, -7.2552, -7.2552, -7.2552, -7.2552, -7.0938, -7.0938, -7.0938, -7.0938, -7.0783] + QE [:10]=[-8.0373, -7.345, -7.345, -7.345, -7.345, -7.1804, -7.1804, -7.1804, -7.1804, -7.1696] + MAE=0.0550 eV MAX=0.1111 eV + +GAP CALC: natoms=432 n_occ=864 + HPRO: VBM_avg(top3 Γ)=13.6721 CBM(Q)=17.9012 gap=4.2291 eV + QE: VBM_avg(top3 Γ)=13.6379 CBM(Q)=17.8718 gap=4.2339 eV diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2067fbb20c91cf8433ea683e146c0834877709eb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/meta.release.json @@ -0,0 +1,10 @@ +{ + "dataset": "zg_endpoints", + "endpoint": "equil", + "frame_id": "sc6/equil", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc6/equil", + "supercell": "sc6" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..a3938e441b3afcf096a485c5b7c9b76210322b59 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/nscf.in @@ -0,0 +1,464 @@ + &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 = 432 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 876 +/ +&electrons + diagonalization = 'david' + mixing_mode= 'plain' + mixing_beta = 0.70 + conv_thr = 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a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a48a6aaf2fb9d69c731bff04acf2a845667e482c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/scf.in @@ -0,0 +1,461 @@ + &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 = 432 + 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 + 1 1 1 0 0 0 +CELL_PARAMETERS {angstrom} + -10.64196852 0.00000000 10.64196852 + 0.00000000 10.64196852 10.64196852 + -10.64196852 10.64196852 0.00000000 +ATOMIC_POSITIONS {angstrom} + C 0.00000000 0.00000000 0.00000000 + C 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+ C -17.73661420 17.73661420 17.73661420 + C -16.84978349 18.62344491 18.62344491 + diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/diag_compare.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/diag_compare.py new file mode 100644 index 0000000000000000000000000000000000000000..e38f95ac8d22d9fcab49f6d2afa61d8aab7ce43e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/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()) diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/eig_report.txt b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/eig_report.txt new file mode 100644 index 0000000000000000000000000000000000000000..c231c8edf7242cc3b28716dee591d4348708aeb0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/eig_report.txt @@ -0,0 +1,15 @@ +k-points: 2 + k=[0.0, 0.0, 0.0] nbnd=1384 range=[-8.110,17.918] eV + k=[0.0, 1.08, 1.08] nbnd=1384 range=[-8.106,17.939] eV +k=[0.0, 0.0, 0.0] ndim=8918 compare n=1384 + HPRO[:10]=[-7.9983, -7.5593, -7.4983, -7.4869, -7.4581, -7.4472, -7.422, -7.3992, -7.386, -7.2876] + QE [:10]=[-8.1103, -7.6524, -7.5912, -7.5798, -7.5506, -7.5398, -7.5146, -7.4915, -7.4783, -7.3804] + MAE=0.0563 eV MAX=0.1120 eV +k=[0.0, 1.08, 1.08] ndim=8918 compare n=1384 + HPRO[:10]=[-7.9941, -7.5764, -7.5293, -7.515, -7.4788, -7.4148, -7.4013, -7.3736, -7.3549, -7.3478] + QE [:10]=[-8.1056, -7.6702, -7.6232, -7.6088, -7.5723, -7.5068, -7.4932, -7.4659, -7.4473, -7.4395] + MAE=0.0563 eV MAX=0.1115 eV + +GAP CALC: natoms=686 n_occ=1372 + HPRO: VBM_avg(top3 Γ)=13.8009 CBM(Q)=17.6857 gap=3.8848 eV + QE: VBM_avg(top3 Γ)=13.7679 CBM(Q)=17.6563 gap=3.8884 eV diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..496bc35de7df25ee07fcbe07e39854b3e4f4ca29 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/meta.release.json @@ -0,0 +1,10 @@ +{ + "dataset": "zg_endpoints", + "endpoint": "ZG", + "frame_id": "sc7/ZG", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc7/ZG", + "supercell": "sc7" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..1b4c897caf70632bb7b81358cab959ecd6bedd45 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/nscf.in @@ -0,0 +1,717 @@ + &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 = 686 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 1384 +/ +&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} + -12.41564241 0.00000000 12.41564241 + 0.00000000 12.41564241 12.41564241 + -12.41564241 12.41564241 0.00000000 +ATOMIC_POSITIONS {angstrom} + C 0.03434241 0.02403389 0.01414151 + C 0.92595264 0.88371599 0.88095933 + C -1.75411221 0.02483806 1.78901824 + C 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b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/diag_compare.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/diag_compare.py new file mode 100644 index 0000000000000000000000000000000000000000..e38f95ac8d22d9fcab49f6d2afa61d8aab7ce43e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/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()) diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/eig_report.txt b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/eig_report.txt new file mode 100644 index 0000000000000000000000000000000000000000..d73722637e4c0fe4caee2d2abb8ab9b92e101808 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/eig_report.txt @@ -0,0 +1,15 @@ +k-points: 2 + k=[0.0, 0.0, 0.0] nbnd=1384 range=[-8.045,18.012] eV + k=[0.0, 1.08, 1.08] nbnd=1384 range=[-8.040,18.058] eV +k=[0.0, 0.0, 0.0] ndim=8918 compare n=1384 + HPRO[:10]=[-7.934, -7.3837, -7.3837, -7.3837, -7.3836, -7.3836, -7.3836, -7.3836, -7.3836, -7.1937] + QE [:10]=[-8.0453, -7.4756, -7.4756, -7.4756, -7.4756, -7.4756, -7.4756, -7.4756, -7.4756, -7.286] + MAE=0.0551 eV MAX=0.1113 eV +k=[0.0, 1.08, 1.08] ndim=8918 compare n=1384 + HPRO[:10]=[-7.9296, -7.4382, -7.4382, -7.4382, -7.4382, -7.3196, -7.3196, -7.3196, -7.3196, -7.3083] + QE [:10]=[-8.0404, -7.5313, -7.5313, -7.5313, -7.5313, -7.4102, -7.4102, -7.4102, -7.4102, -7.4023] + MAE=0.0551 eV MAX=0.1108 eV + +GAP CALC: natoms=686 n_occ=1372 + HPRO: VBM_avg(top3 Γ)=13.6698 CBM(Q)=17.9856 gap=4.3158 eV + QE: VBM_avg(top3 Γ)=13.6357 CBM(Q)=17.9595 gap=4.3238 eV diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..dcb6312744f011cb685679f48eeed556fe15a460 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/meta.release.json @@ -0,0 +1,10 @@ +{ + "dataset": "zg_endpoints", + "endpoint": "equil", + "frame_id": "sc7/equil", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc7/equil", + "supercell": "sc7" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..25760fd9f0e1bfb31e7d233493e88b087d4423ad --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/nscf.in @@ -0,0 +1,718 @@ + &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 = 686 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 1384 +/ +&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} + -12.41564241 0.00000000 12.41564241 + 0.00000000 12.41564241 12.41564241 + -12.41564241 12.41564241 0.00000000 +ATOMIC_POSITIONS {angstrom} + C 0.00000000 0.00000000 0.00000000 + C -23.94445322 13.30247401 13.30247401 + C -1.77366320 0.00000000 1.77366320 + C -13.30247401 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0000000000000000000000000000000000000000..124f659e954e86db5a94265c1ea45769081a56bf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/scf.in @@ -0,0 +1,715 @@ + &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 = 686 + 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 + 1 1 1 0 0 0 +CELL_PARAMETERS {angstrom} + -12.41564241 0.00000000 12.41564241 + 0.00000000 12.41564241 12.41564241 + -12.41564241 12.41564241 0.00000000 +ATOMIC_POSITIONS {angstrom} + C 0.00000000 0.00000000 0.00000000 + C -23.94445322 13.30247401 13.30247401 + C -1.77366320 0.00000000 1.77366320 + C -13.30247401 13.30247401 2.66049480 + C -3.54732640 0.00000000 3.54732640 + C 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0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/ZG/diag_compare.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/ZG/diag_compare.py new file mode 100644 index 0000000000000000000000000000000000000000..e38f95ac8d22d9fcab49f6d2afa61d8aab7ce43e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/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()) diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/ZG/eig_report.txt b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/ZG/eig_report.txt new file mode 100644 index 0000000000000000000000000000000000000000..4eda213d91ab06264f5767847b00795b35a867e9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/ZG/eig_report.txt @@ -0,0 +1,15 @@ +k-points: 2 + k=[0.0, 0.0, 0.0] nbnd=2060 range=[-8.107,18.001] eV + k=[0.0, 1.08, 1.08] nbnd=2060 range=[-8.103,18.021] eV +k=[0.0, 0.0, 0.0] ndim=13312 compare n=2060 + HPRO[:10]=[-7.9949, -7.6306, -7.614, -7.6096, -7.5992, -7.5895, -7.5616, -7.5509, -7.5216, -7.4675] + QE [:10]=[-8.1069, -7.7261, -7.7096, -7.7051, -7.6947, -7.685, -7.6569, -7.6461, -7.6169, -7.5629] + MAE=0.0564 eV MAX=0.1120 eV +k=[0.0, 1.08, 1.08] ndim=13312 compare n=2060 + HPRO[:10]=[-7.9917, -7.6566, -7.6414, -7.6191, -7.6112, -7.5613, -7.5549, -7.5316, -7.5041, -7.4848] + QE [:10]=[-8.1033, -7.753, -7.7378, -7.7155, -7.7073, -7.6559, -7.6502, -7.6263, -7.5991, -7.5797] + MAE=0.0564 eV MAX=0.1116 eV + +GAP CALC: natoms=1024 n_occ=2048 + HPRO: VBM_avg(top3 Γ)=13.8008 CBM(Q)=17.6126 gap=3.8119 eV + QE: VBM_avg(top3 Γ)=13.7678 CBM(Q)=17.5839 gap=3.8161 eV diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/ZG/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/ZG/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6f93f3f172e64586ab7a9599cbddcee530fb885c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/ZG/meta.release.json @@ -0,0 +1,10 @@ +{ + "dataset": "zg_endpoints", + "endpoint": "ZG", + "frame_id": "sc8/ZG", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc8/ZG", + "supercell": "sc8" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/ZG/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/ZG/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..71a7c318faa2bd0cfc6eebb5ab3c90a2769ca5fc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/ZG/nscf.in @@ -0,0 +1,1055 @@ + &control + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'ZG-diam' + outdir = './tmp' +/ +&system + ibrav = 0 + nat = 1024 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 2060 +/ +&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} + -14.18927888 0.00000000 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0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/diag_compare.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/diag_compare.py new file mode 100644 index 0000000000000000000000000000000000000000..e38f95ac8d22d9fcab49f6d2afa61d8aab7ce43e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/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()) diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/eig_report.txt b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/eig_report.txt new file mode 100644 index 0000000000000000000000000000000000000000..019d6e9a22fbebf1d6ae04f6b6b1119a89e8f572 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/eig_report.txt @@ -0,0 +1,15 @@ +k-points: 2 + k=[0.0, 0.0, 0.0] nbnd=2060 range=[-8.046,18.166] eV + k=[0.0, 1.08, 1.08] nbnd=2060 range=[-8.042,18.216] eV +k=[0.0, 0.0, 0.0] ndim=13312 compare n=2060 + HPRO[:10]=[-7.934, -7.5139, -7.5139, -7.5139, -7.5139, -7.5139, -7.5139, -7.5139, -7.5139, -7.3686] + QE [:10]=[-8.0457, -7.6092, -7.6092, -7.6092, -7.6092, -7.6092, -7.6092, -7.6092, -7.6092, -7.4639] + MAE=0.0551 eV MAX=0.1117 eV +k=[0.0, 1.08, 1.08] ndim=13312 compare n=2060 + HPRO[:10]=[-7.9306, -7.5557, -7.5557, -7.5557, -7.5557, -7.4649, -7.4649, -7.4649, -7.4649, -7.4564] + QE [:10]=[-8.042, -7.652, -7.652, -7.652, -7.652, -7.559, -7.559, -7.559, -7.559, -7.5531] + MAE=0.0551 eV MAX=0.1114 eV + +GAP CALC: natoms=1024 n_occ=2048 + HPRO: VBM_avg(top3 Γ)=13.6692 CBM(Q)=17.8927 gap=4.2235 eV + QE: VBM_avg(top3 Γ)=13.6350 CBM(Q)=17.8643 gap=4.2293 eV diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..b5233ab49583ad8507c0909c40aba7ed6b76cd74 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/meta.release.json @@ -0,0 +1,10 @@ +{ + "dataset": "zg_endpoints", + "endpoint": "equil", + "frame_id": "sc8/equil", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc8/equil", + "supercell": "sc8" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..57909609796aa30b4ab8aed2f4dd8043e59f9a25 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/nscf.in @@ -0,0 +1,1056 @@ + &control + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'equil-diam' + outdir = './tmp' +/ +&system + ibrav = 0 + nat = 1024 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 2060 +/ +&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} + -14.18927888 0.00000000 14.18927888 + 0.00000000 14.18927888 14.18927888 + -14.18927888 14.18927888 0.00000000 +ATOMIC_POSITIONS {angstrom} + C 0.00000000 0.00000000 0.00000000 + C -27.49172783 15.07610881 15.07610881 + C -1.77365986 0.00000000 1.77365986 + C -15.07610881 15.07610881 2.66048979 + C -3.54731972 0.00000000 3.54731972 + C -16.84976867 15.07610881 4.43414965 + C -5.32097958 0.00000000 5.32097958 + C -18.62342853 15.07610881 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a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bbfa149542512ebc577cff536486d41f476a4185 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'equil-diam' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..eedfea1d3c1e379ef6584677147c9efc769b32cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc8/equil/scf.in @@ -0,0 +1,1053 @@ + &control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'equil-diam' + pseudo_dir = 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0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..be172a88fd332a9f15696843373dfbd9928abd7c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 63, + "local_idx": 3, + "prefix": "diamond-zg-A1-063", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f2871c56abf16604e01d024640d30916ef565ff1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-063", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-063" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..b1123f39b8159bfbf4eb04fb21ed2c6ce40df7d4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-063' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001067919227 0.000622376900 0.999834279283 + C 0.083231065962 0.082994731349 0.085544340786 + C 0.999622234798 0.001531293835 0.331608997351 + C 0.084019656473 0.083339309197 0.415300605094 + C 0.999546053572 0.998596955709 0.666227229672 + C 0.081339028578 0.084497546887 0.750050795804 + C 0.000343107828 0.334092042525 0.001582196594 + C 0.085218105865 0.416500103803 0.082290585314 + C 0.998338966164 0.333310279784 0.334460451738 + C 0.080308472118 0.418834113618 0.416796239111 + C 0.002721893832 0.332835993636 0.667532318731 + C 0.083353879880 0.417556961078 0.749687387494 + C 0.998762351606 0.667790572279 0.001698872249 + C 0.083357334750 0.750372094545 0.083765523549 + C 0.000743750659 0.666140694295 0.332240907343 + C 0.083377118116 0.747871868404 0.418179933164 + C 0.999444536205 0.664507828705 0.667106618712 + C 0.082188274187 0.750820953984 0.750145501702 + C 0.333985357322 0.999055392934 0.999918943557 + C 0.420606000598 0.083086831455 0.079850165115 + C 0.328939856704 0.000263806837 0.336154557578 + C 0.419240080052 0.081764562760 0.415450201177 + C 0.331903103062 0.001862184195 0.666862114397 + C 0.415429971927 0.084933685722 0.750966178729 + C 0.333135216160 0.334954027895 0.001076216489 + C 0.417592890715 0.417300505372 0.083114968830 + C 0.332679287738 0.333162823945 0.333412697166 + C 0.419125228886 0.419001355948 0.415342406325 + C 0.334332086307 0.330951866609 0.665793030064 + C 0.419268647739 0.413420661832 0.750169214414 + C 0.334497975230 0.664828214902 0.000554831132 + C 0.418330376041 0.746628438731 0.082788387284 + C 0.335242403305 0.668159682793 0.330527828273 + C 0.416688073317 0.750996636547 0.417669799141 + C 0.331243355304 0.665619777730 0.670067605314 + C 0.417026230271 0.749791502682 0.749859393417 + C 0.667711256038 0.000277343906 0.999814769158 + C 0.750748554889 0.083777345525 0.082036081287 + C 0.665042873472 0.999305556921 0.334973480268 + C 0.748692167311 0.082725944733 0.418156667256 + C 0.668311948378 0.000836923292 0.667252776713 + C 0.750333990905 0.086909306063 0.746960184706 + C 0.667015804312 0.332879233209 0.999574227588 + C 0.750398416238 0.417081460908 0.083877893550 + C 0.663694582476 0.333578874783 0.337585260534 + C 0.752565094200 0.415489782516 0.415397620543 + C 0.669232885483 0.333016059325 0.665061438527 + C 0.750081693278 0.416027230953 0.750127169012 + C 0.664517564328 0.666809044428 0.999716362727 + C 0.749721649613 0.750846838059 0.084286805579 + C 0.667230511765 0.668832339931 0.332545623515 + C 0.746736703057 0.749472786654 0.420726376824 + C 0.668562690501 0.664810165857 0.668523163639 + C 0.750130911002 0.749620972673 0.750191320784 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..7e5f4a9416bd67bda0d839b9b3fbfa393e2a9ece --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-063' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..d8dff0d4f3bc7e488bf57020ce9444ea2a76f847 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-063/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-063' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001067919227 0.000622376900 0.999834279283 + C 0.083231065962 0.082994731349 0.085544340786 + C 0.999622234798 0.001531293835 0.331608997351 + C 0.084019656473 0.083339309197 0.415300605094 + C 0.999546053572 0.998596955709 0.666227229672 + C 0.081339028578 0.084497546887 0.750050795804 + C 0.000343107828 0.334092042525 0.001582196594 + C 0.085218105865 0.416500103803 0.082290585314 + C 0.998338966164 0.333310279784 0.334460451738 + C 0.080308472118 0.418834113618 0.416796239111 + C 0.002721893832 0.332835993636 0.667532318731 + C 0.083353879880 0.417556961078 0.749687387494 + C 0.998762351606 0.667790572279 0.001698872249 + C 0.083357334750 0.750372094545 0.083765523549 + C 0.000743750659 0.666140694295 0.332240907343 + C 0.083377118116 0.747871868404 0.418179933164 + C 0.999444536205 0.664507828705 0.667106618712 + C 0.082188274187 0.750820953984 0.750145501702 + C 0.333985357322 0.999055392934 0.999918943557 + C 0.420606000598 0.083086831455 0.079850165115 + C 0.328939856704 0.000263806837 0.336154557578 + C 0.419240080052 0.081764562760 0.415450201177 + C 0.331903103062 0.001862184195 0.666862114397 + C 0.415429971927 0.084933685722 0.750966178729 + C 0.333135216160 0.334954027895 0.001076216489 + C 0.417592890715 0.417300505372 0.083114968830 + C 0.332679287738 0.333162823945 0.333412697166 + C 0.419125228886 0.419001355948 0.415342406325 + C 0.334332086307 0.330951866609 0.665793030064 + C 0.419268647739 0.413420661832 0.750169214414 + C 0.334497975230 0.664828214902 0.000554831132 + C 0.418330376041 0.746628438731 0.082788387284 + C 0.335242403305 0.668159682793 0.330527828273 + C 0.416688073317 0.750996636547 0.417669799141 + C 0.331243355304 0.665619777730 0.670067605314 + C 0.417026230271 0.749791502682 0.749859393417 + C 0.667711256038 0.000277343906 0.999814769158 + C 0.750748554889 0.083777345525 0.082036081287 + C 0.665042873472 0.999305556921 0.334973480268 + C 0.748692167311 0.082725944733 0.418156667256 + C 0.668311948378 0.000836923292 0.667252776713 + C 0.750333990905 0.086909306063 0.746960184706 + C 0.667015804312 0.332879233209 0.999574227588 + C 0.750398416238 0.417081460908 0.083877893550 + C 0.663694582476 0.333578874783 0.337585260534 + C 0.752565094200 0.415489782516 0.415397620543 + C 0.669232885483 0.333016059325 0.665061438527 + C 0.750081693278 0.416027230953 0.750127169012 + C 0.664517564328 0.666809044428 0.999716362727 + C 0.749721649613 0.750846838059 0.084286805579 + C 0.667230511765 0.668832339931 0.332545623515 + C 0.746736703057 0.749472786654 0.420726376824 + C 0.668562690501 0.664810165857 0.668523163639 + C 0.750130911002 0.749620972673 0.750191320784 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..45632b63c10698b0f69a354657057cbee698ce78 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 67, + "local_idx": 7, + "prefix": "diamond-zg-A1-067", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..79519a209c87790d57c6e02343be18c2fedee51e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-067", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-067" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..eb79336e7bf17e3fab8547b369a5c1905d03d370 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-067' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001164522370 0.998764757455 0.001424669576 + C 0.079796977704 0.084163861988 0.087078801249 + C 0.001780711827 0.997801590298 0.332860713166 + C 0.083508995717 0.081440338996 0.418539917200 + C 0.999553597078 0.999499467861 0.667583563007 + C 0.081943007446 0.082259151291 0.749754305873 + C 0.001064158973 0.334481402337 0.998498714386 + C 0.082856012805 0.419703657690 0.080356345732 + C 0.000371106891 0.335836653359 0.328811178076 + C 0.081380721722 0.415153690986 0.418298079077 + C 0.000003848518 0.335603166007 0.666811101279 + C 0.081724621395 0.418504519775 0.749178845380 + C 0.002240795820 0.668928556182 0.998895239749 + C 0.082306819379 0.747786881305 0.084427775560 + C 0.999224703770 0.668142347423 0.333418491873 + C 0.081950792634 0.750725153788 0.415910351974 + C 0.998765149779 0.665793041668 0.667694098534 + C 0.083950229631 0.751262355427 0.748006659937 + C 0.334798525732 0.996745501316 0.000165833791 + C 0.416070659610 0.081087500250 0.082648452532 + C 0.333370751568 0.998078288528 0.334787421125 + C 0.416252292140 0.085462426752 0.413537936076 + C 0.334170456809 0.999011723129 0.664588433473 + C 0.415424732300 0.083342499073 0.750879405442 + C 0.331719992005 0.335795782443 0.000187519926 + C 0.418088748078 0.417538475353 0.082771206388 + C 0.334232572364 0.332999092641 0.332230147488 + C 0.415990862543 0.415611880040 0.416088861349 + C 0.333270995816 0.333226550124 0.668376789770 + C 0.416835397568 0.418546970722 0.748566171185 + C 0.335225887709 0.665540269203 0.998265765512 + C 0.418358895780 0.747773577366 0.083518415012 + C 0.334714429892 0.663989209226 0.334106921492 + C 0.414800772125 0.750973894463 0.416691912399 + C 0.335107117279 0.668173765970 0.663803439587 + C 0.417022584406 0.749915321307 0.748859759560 + C 0.666526352415 0.001387605915 0.999768144423 + C 0.749626380048 0.081636153892 0.086017589012 + C 0.666879019795 0.998820311061 0.334101217228 + C 0.751075120535 0.081549465494 0.416101138334 + C 0.667308759287 0.999010310926 0.666275011238 + C 0.750163222052 0.079560025638 0.751867825674 + C 0.666230914586 0.332916924302 0.998685840459 + C 0.749384611009 0.415982648575 0.086617888292 + C 0.666820820819 0.332596671784 0.330479567098 + C 0.751437182123 0.416788528577 0.415650991151 + C 0.664765056781 0.334054134259 0.668319195786 + C 0.750609435935 0.417427869198 0.748322139652 + C 0.667795516517 0.665251954820 0.999133916327 + C 0.748734711681 0.751058741950 0.081550565967 + C 0.669600279053 0.665084736016 0.332674603549 + C 0.749599440628 0.750754422378 0.415352831479 + C 0.667464308372 0.665702675794 0.668115788475 + C 0.751725567255 0.749038212460 0.750862470852 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..92f83eb7954d81c68119ecc8eb3402eaf91f9fb9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-067' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..95b059c483ea14c2a2f6ed65c8741d7f60674087 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-067/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-067' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001164522370 0.998764757455 0.001424669576 + C 0.079796977704 0.084163861988 0.087078801249 + C 0.001780711827 0.997801590298 0.332860713166 + C 0.083508995717 0.081440338996 0.418539917200 + C 0.999553597078 0.999499467861 0.667583563007 + C 0.081943007446 0.082259151291 0.749754305873 + C 0.001064158973 0.334481402337 0.998498714386 + C 0.082856012805 0.419703657690 0.080356345732 + C 0.000371106891 0.335836653359 0.328811178076 + C 0.081380721722 0.415153690986 0.418298079077 + C 0.000003848518 0.335603166007 0.666811101279 + C 0.081724621395 0.418504519775 0.749178845380 + C 0.002240795820 0.668928556182 0.998895239749 + C 0.082306819379 0.747786881305 0.084427775560 + C 0.999224703770 0.668142347423 0.333418491873 + C 0.081950792634 0.750725153788 0.415910351974 + C 0.998765149779 0.665793041668 0.667694098534 + C 0.083950229631 0.751262355427 0.748006659937 + C 0.334798525732 0.996745501316 0.000165833791 + C 0.416070659610 0.081087500250 0.082648452532 + C 0.333370751568 0.998078288528 0.334787421125 + C 0.416252292140 0.085462426752 0.413537936076 + C 0.334170456809 0.999011723129 0.664588433473 + C 0.415424732300 0.083342499073 0.750879405442 + C 0.331719992005 0.335795782443 0.000187519926 + C 0.418088748078 0.417538475353 0.082771206388 + C 0.334232572364 0.332999092641 0.332230147488 + C 0.415990862543 0.415611880040 0.416088861349 + C 0.333270995816 0.333226550124 0.668376789770 + C 0.416835397568 0.418546970722 0.748566171185 + C 0.335225887709 0.665540269203 0.998265765512 + C 0.418358895780 0.747773577366 0.083518415012 + C 0.334714429892 0.663989209226 0.334106921492 + C 0.414800772125 0.750973894463 0.416691912399 + C 0.335107117279 0.668173765970 0.663803439587 + C 0.417022584406 0.749915321307 0.748859759560 + C 0.666526352415 0.001387605915 0.999768144423 + C 0.749626380048 0.081636153892 0.086017589012 + C 0.666879019795 0.998820311061 0.334101217228 + C 0.751075120535 0.081549465494 0.416101138334 + C 0.667308759287 0.999010310926 0.666275011238 + C 0.750163222052 0.079560025638 0.751867825674 + C 0.666230914586 0.332916924302 0.998685840459 + C 0.749384611009 0.415982648575 0.086617888292 + C 0.666820820819 0.332596671784 0.330479567098 + C 0.751437182123 0.416788528577 0.415650991151 + C 0.664765056781 0.334054134259 0.668319195786 + C 0.750609435935 0.417427869198 0.748322139652 + C 0.667795516517 0.665251954820 0.999133916327 + C 0.748734711681 0.751058741950 0.081550565967 + C 0.669600279053 0.665084736016 0.332674603549 + C 0.749599440628 0.750754422378 0.415352831479 + C 0.667464308372 0.665702675794 0.668115788475 + C 0.751725567255 0.749038212460 0.750862470852 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..f663b8cd255c224bde6cde838ec67d5e882a2a75 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 75, + "local_idx": 15, + "prefix": "diamond-zg-A1-075", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0a4e97b3dc1a5d02429314f1e9a1e5b98f4cbf77 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-075", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-075" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..7d914520cecb8232d1a39c26c82222bd03f61810 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-075' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000801796956 0.000111219469 0.000206253324 + C 0.082768799920 0.084532584895 0.081375838269 + C 0.999413029428 0.999500640899 0.334075761949 + C 0.084363210784 0.080894182363 0.417626310263 + C 0.999611546398 0.003086516736 0.663428226486 + C 0.080799385146 0.083641005063 0.749513627383 + C 0.997518826342 0.333405085175 0.003558087276 + C 0.084540135877 0.416605568759 0.081535322897 + C 0.000312518899 0.332020137247 0.335591785106 + C 0.080129556008 0.417277894916 0.419082949068 + C 0.001603707647 0.333007557955 0.665953098581 + C 0.083676844713 0.416948132536 0.749578627300 + C 0.999677306400 0.667511239681 0.999139856079 + C 0.081902411531 0.747284627484 0.084864100921 + C 0.001122836396 0.665327511005 0.333962130685 + C 0.085687466469 0.748438312105 0.415539288738 + C 0.997557704565 0.669206122482 0.667512638997 + C 0.082052794410 0.750263824632 0.753964437385 + C 0.336006948661 0.996446719938 0.001148275804 + C 0.413726781137 0.085516523873 0.083048584341 + C 0.331939970981 0.002280942257 0.334031950829 + C 0.415916989476 0.083504362824 0.418315008669 + C 0.333185423493 0.999182101625 0.667206595635 + C 0.416746945227 0.084696382590 0.747708548878 + C 0.334830281637 0.334745113466 0.998304313890 + C 0.419712245145 0.415996625090 0.082535712287 + C 0.333992038084 0.332269077234 0.333017512229 + C 0.417216561450 0.413691623397 0.416242008487 + C 0.334412419042 0.330608504651 0.670374493065 + C 0.417539759344 0.416107332823 0.751713168266 + C 0.334047755088 0.664581545424 0.000013097617 + C 0.415872617235 0.750031375610 0.084093442175 + C 0.331770377751 0.667410126728 0.330679529782 + C 0.417843988002 0.751588199965 0.414725499507 + C 0.332945610404 0.664816224879 0.667309464023 + C 0.411471711008 0.749824711510 0.754771431643 + C 0.666264374217 0.998652887815 0.999889546000 + C 0.750396664125 0.081909460897 0.083142068667 + C 0.666355927425 0.001194277908 0.330902028970 + C 0.750796634362 0.085171186966 0.414690954060 + C 0.665917035321 0.997660245584 0.666810015359 + C 0.748600199654 0.083716802571 0.751172360763 + C 0.669130923361 0.331262222633 0.998722217609 + C 0.750827733789 0.415615317617 0.084454596989 + C 0.666800135373 0.332999097978 0.333454589655 + C 0.749145837371 0.418102310429 0.418318056323 + C 0.664035613351 0.335464039740 0.668076812462 + C 0.747999341934 0.418502348987 0.751538722791 + C 0.666127173347 0.667869711891 0.998644147767 + C 0.750750588713 0.750393737873 0.082191674378 + C 0.667390432287 0.668223684354 0.328950075438 + C 0.753596083646 0.751009396965 0.414841662037 + C 0.666601107944 0.666375886480 0.668272840202 + C 0.749591859605 0.746675637182 0.751960163620 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..a4c06318a1bc6518f57b9351137ad72246de440b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-075' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c4c4ec1cdc2a8d09889f5610abd5e23709691493 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-075/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-075' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000801796956 0.000111219469 0.000206253324 + C 0.082768799920 0.084532584895 0.081375838269 + C 0.999413029428 0.999500640899 0.334075761949 + C 0.084363210784 0.080894182363 0.417626310263 + C 0.999611546398 0.003086516736 0.663428226486 + C 0.080799385146 0.083641005063 0.749513627383 + C 0.997518826342 0.333405085175 0.003558087276 + C 0.084540135877 0.416605568759 0.081535322897 + C 0.000312518899 0.332020137247 0.335591785106 + C 0.080129556008 0.417277894916 0.419082949068 + C 0.001603707647 0.333007557955 0.665953098581 + C 0.083676844713 0.416948132536 0.749578627300 + C 0.999677306400 0.667511239681 0.999139856079 + C 0.081902411531 0.747284627484 0.084864100921 + C 0.001122836396 0.665327511005 0.333962130685 + C 0.085687466469 0.748438312105 0.415539288738 + C 0.997557704565 0.669206122482 0.667512638997 + C 0.082052794410 0.750263824632 0.753964437385 + C 0.336006948661 0.996446719938 0.001148275804 + C 0.413726781137 0.085516523873 0.083048584341 + C 0.331939970981 0.002280942257 0.334031950829 + C 0.415916989476 0.083504362824 0.418315008669 + C 0.333185423493 0.999182101625 0.667206595635 + C 0.416746945227 0.084696382590 0.747708548878 + C 0.334830281637 0.334745113466 0.998304313890 + C 0.419712245145 0.415996625090 0.082535712287 + C 0.333992038084 0.332269077234 0.333017512229 + C 0.417216561450 0.413691623397 0.416242008487 + C 0.334412419042 0.330608504651 0.670374493065 + C 0.417539759344 0.416107332823 0.751713168266 + C 0.334047755088 0.664581545424 0.000013097617 + C 0.415872617235 0.750031375610 0.084093442175 + C 0.331770377751 0.667410126728 0.330679529782 + C 0.417843988002 0.751588199965 0.414725499507 + C 0.332945610404 0.664816224879 0.667309464023 + C 0.411471711008 0.749824711510 0.754771431643 + C 0.666264374217 0.998652887815 0.999889546000 + C 0.750396664125 0.081909460897 0.083142068667 + C 0.666355927425 0.001194277908 0.330902028970 + C 0.750796634362 0.085171186966 0.414690954060 + C 0.665917035321 0.997660245584 0.666810015359 + C 0.748600199654 0.083716802571 0.751172360763 + C 0.669130923361 0.331262222633 0.998722217609 + C 0.750827733789 0.415615317617 0.084454596989 + C 0.666800135373 0.332999097978 0.333454589655 + C 0.749145837371 0.418102310429 0.418318056323 + C 0.664035613351 0.335464039740 0.668076812462 + C 0.747999341934 0.418502348987 0.751538722791 + C 0.666127173347 0.667869711891 0.998644147767 + C 0.750750588713 0.750393737873 0.082191674378 + C 0.667390432287 0.668223684354 0.328950075438 + C 0.753596083646 0.751009396965 0.414841662037 + C 0.666601107944 0.666375886480 0.668272840202 + C 0.749591859605 0.746675637182 0.751960163620 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..ec8de4c25f1253f7a1b836c07e3138a6e0e145f1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 76, + "local_idx": 16, + "prefix": "diamond-zg-A1-076", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..b278cec8b7f9bcc09d891edcf06b3cf8b9831993 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-076' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999905394061 0.994846190249 0.003107859084 + C 0.085132516313 0.081859741364 0.083248406168 + C 0.000907023495 0.999497557333 0.334038824986 + C 0.082462061244 0.082533800730 0.418172292435 + C 0.998681257586 0.001336398109 0.667478119941 + C 0.084166618822 0.079557272996 0.750174711180 + C 0.999140754856 0.333697367717 0.999765786379 + C 0.083066541817 0.413236542786 0.086193003457 + C 0.000526710154 0.334691341492 0.332903384070 + C 0.080595543681 0.415639908316 0.418902272291 + C 0.998947137240 0.334110271916 0.666515298411 + C 0.083441801339 0.419247274189 0.749688905567 + C 0.999620451913 0.667025282285 0.000243113052 + C 0.083223040549 0.749643765494 0.084432742691 + C 0.000187393367 0.666533083583 0.334018648716 + C 0.084609567167 0.750035350002 0.416640144547 + C 0.999479077637 0.667660651234 0.666718299266 + C 0.081114057975 0.749007222559 0.751709761937 + C 0.331144779252 0.001404657818 0.999820762023 + C 0.415080601057 0.085268878996 0.083103426641 + C 0.331556003240 0.000844847429 0.333039147442 + C 0.417975342867 0.083924833361 0.415735515097 + C 0.335547886225 0.999108114375 0.666343330550 + C 0.416193859214 0.083785675932 0.748349558818 + C 0.333617294358 0.334475915268 0.998340962770 + C 0.413790494701 0.417003118818 0.086436748468 + C 0.334533696693 0.333461430413 0.333040724771 + C 0.416712062561 0.417474032833 0.414045330200 + C 0.332284794339 0.332980957181 0.668498719287 + C 0.415578494681 0.416845964923 0.750890029956 + C 0.335097376938 0.665645105555 0.003467332693 + C 0.415064577370 0.751970659555 0.084738664734 + C 0.332433298100 0.664971982404 0.336015222551 + C 0.418005005481 0.748548548856 0.415173243702 + C 0.330146296517 0.666609827854 0.668753741086 + C 0.414982474778 0.750806554667 0.752506852868 + C 0.665528535068 0.997302960102 0.001323425763 + C 0.752083456784 0.081755781169 0.082731323666 + C 0.668166019551 0.999015159355 0.332671052760 + C 0.748792544425 0.084351410384 0.416203538269 + C 0.666419459336 0.000312621829 0.667119526889 + C 0.750830073404 0.085043350161 0.749658665127 + C 0.668259921488 0.332450996517 0.001827752952 + C 0.750404478959 0.420330152620 0.082159068573 + C 0.667382791502 0.334662743274 0.331950424282 + C 0.749872849229 0.417224361285 0.416017261696 + C 0.666908308227 0.332394206339 0.667966517651 + C 0.752709053824 0.416408093498 0.747200476873 + C 0.664788821870 0.667220608442 0.999552302617 + C 0.748593682152 0.751459585407 0.082718899407 + C 0.664775798734 0.669848724629 0.333014933690 + C 0.749917449003 0.748656883374 0.417671493050 + C 0.665439978348 0.668789017240 0.667934900381 + C 0.749698603642 0.752573931922 0.747459244244 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..a338266b37d965009d7bcc12602f4ab16173a476 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 78, + "local_idx": 18, + "prefix": "diamond-zg-A1-078", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..76e0f0f04ea518f25e8cdbcbe225b26ad8a5fbaa --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-078", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-078" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..4b5a653d34c39b482867d5604fcad4cb472bc8b9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-078' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001981680351 0.999354980835 0.998813579586 + C 0.083955029387 0.084834933062 0.081870785504 + C 0.997780390156 0.002150777591 0.333103597643 + C 0.082640109271 0.084169218717 0.417519587293 + C 0.001690242261 0.000888596852 0.670344940542 + C 0.086137641869 0.081718486987 0.748809258698 + C 0.002062060306 0.329697726340 0.000601155447 + C 0.082122973529 0.414902175474 0.083744629759 + C 0.001492583743 0.334501412308 0.332524357411 + C 0.084292746192 0.414841073699 0.418627566384 + C 0.000791212941 0.331822437742 0.665880328210 + C 0.084299984031 0.415776955481 0.749512174221 + C 0.000232157412 0.668572154168 0.000185342629 + C 0.085821175005 0.747380688926 0.085575900593 + C 0.999007357430 0.665833011470 0.334932651210 + C 0.084492479090 0.752627361722 0.413768920705 + C 0.999428029120 0.668076225068 0.663673081275 + C 0.084904824473 0.746660503508 0.750625573735 + C 0.334403511771 0.998157970063 0.000859232206 + C 0.415079429986 0.084387423719 0.082994736231 + C 0.331512354247 0.001705968718 0.334716757673 + C 0.415740255987 0.084882132879 0.417518939543 + C 0.333268854861 0.000435517855 0.665261548499 + C 0.419584854325 0.080985304540 0.749148803309 + C 0.331806179943 0.334450669544 0.999194581781 + C 0.416953944733 0.414821226083 0.083911966745 + C 0.333831566573 0.335194217089 0.331358021257 + C 0.412917290552 0.417926774320 0.418483415765 + C 0.334397574792 0.334163857139 0.666570348547 + C 0.419304899081 0.417713021236 0.745681430291 + C 0.331413847447 0.667134801451 0.999803725318 + C 0.416937281540 0.749827286615 0.082547729753 + C 0.334160049984 0.668820375928 0.331517140259 + C 0.415067664189 0.748591029983 0.418200784703 + C 0.330418218410 0.665738014649 0.667360907086 + C 0.415543682516 0.751778661078 0.748429161246 + C 0.667568970479 0.999653457453 0.996387413636 + C 0.750270160902 0.082133128732 0.082999931751 + C 0.663753763076 0.998372155930 0.334300793956 + C 0.748447183373 0.081544170646 0.420222136482 + C 0.668277694288 0.998001706710 0.667761248881 + C 0.749824006319 0.082691422790 0.751828509041 + C 0.668160563591 0.334063962843 0.998496432285 + C 0.750560196393 0.414930014468 0.083220277283 + C 0.665060934535 0.330546336386 0.335469038493 + C 0.750523333815 0.418621731971 0.415625876255 + C 0.669237859973 0.332718674947 0.664669908754 + C 0.744185238985 0.418262641463 0.752389900567 + C 0.666985141741 0.667722582974 0.997400245018 + C 0.751368183769 0.748341926473 0.081775052189 + C 0.665007534727 0.667194021469 0.333954880418 + C 0.749565240121 0.752391590651 0.414612097325 + C 0.666521914265 0.666441236600 0.666295938453 + C 0.750170558280 0.750841440584 0.749700064972 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..9fa960e055e1641a276938e8794bc2bbdd83162f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-078' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ab5810a9305ed094fa6395837fe252a32dca8726 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-078/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-078' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001981680351 0.999354980835 0.998813579586 + C 0.083955029387 0.084834933062 0.081870785504 + C 0.997780390156 0.002150777591 0.333103597643 + C 0.082640109271 0.084169218717 0.417519587293 + C 0.001690242261 0.000888596852 0.670344940542 + C 0.086137641869 0.081718486987 0.748809258698 + C 0.002062060306 0.329697726340 0.000601155447 + C 0.082122973529 0.414902175474 0.083744629759 + C 0.001492583743 0.334501412308 0.332524357411 + C 0.084292746192 0.414841073699 0.418627566384 + C 0.000791212941 0.331822437742 0.665880328210 + C 0.084299984031 0.415776955481 0.749512174221 + C 0.000232157412 0.668572154168 0.000185342629 + C 0.085821175005 0.747380688926 0.085575900593 + C 0.999007357430 0.665833011470 0.334932651210 + C 0.084492479090 0.752627361722 0.413768920705 + C 0.999428029120 0.668076225068 0.663673081275 + C 0.084904824473 0.746660503508 0.750625573735 + C 0.334403511771 0.998157970063 0.000859232206 + C 0.415079429986 0.084387423719 0.082994736231 + C 0.331512354247 0.001705968718 0.334716757673 + C 0.415740255987 0.084882132879 0.417518939543 + C 0.333268854861 0.000435517855 0.665261548499 + C 0.419584854325 0.080985304540 0.749148803309 + C 0.331806179943 0.334450669544 0.999194581781 + C 0.416953944733 0.414821226083 0.083911966745 + C 0.333831566573 0.335194217089 0.331358021257 + C 0.412917290552 0.417926774320 0.418483415765 + C 0.334397574792 0.334163857139 0.666570348547 + C 0.419304899081 0.417713021236 0.745681430291 + C 0.331413847447 0.667134801451 0.999803725318 + C 0.416937281540 0.749827286615 0.082547729753 + C 0.334160049984 0.668820375928 0.331517140259 + C 0.415067664189 0.748591029983 0.418200784703 + C 0.330418218410 0.665738014649 0.667360907086 + C 0.415543682516 0.751778661078 0.748429161246 + C 0.667568970479 0.999653457453 0.996387413636 + C 0.750270160902 0.082133128732 0.082999931751 + C 0.663753763076 0.998372155930 0.334300793956 + C 0.748447183373 0.081544170646 0.420222136482 + C 0.668277694288 0.998001706710 0.667761248881 + C 0.749824006319 0.082691422790 0.751828509041 + C 0.668160563591 0.334063962843 0.998496432285 + C 0.750560196393 0.414930014468 0.083220277283 + C 0.665060934535 0.330546336386 0.335469038493 + C 0.750523333815 0.418621731971 0.415625876255 + C 0.669237859973 0.332718674947 0.664669908754 + C 0.744185238985 0.418262641463 0.752389900567 + C 0.666985141741 0.667722582974 0.997400245018 + C 0.751368183769 0.748341926473 0.081775052189 + C 0.665007534727 0.667194021469 0.333954880418 + C 0.749565240121 0.752391590651 0.414612097325 + C 0.666521914265 0.666441236600 0.666295938453 + C 0.750170558280 0.750841440584 0.749700064972 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..c9606ea24c34fa8bac9b6d803ff8a66933599edb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 79, + "local_idx": 19, + "prefix": "diamond-zg-A1-079", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..173f64f1e8af08f463fb022f9366ed5bef577035 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-079", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-079" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..544f72d29ea5dfc52fc75e963a68fbe1fca8a35b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-079' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000403728548 0.000087577177 0.000144538845 + C 0.081912630234 0.082265981486 0.087716676327 + C 0.001617664207 0.001313549683 0.331795055179 + C 0.081846642393 0.081611037048 0.416807499715 + C 0.002461023098 0.999102193606 0.665497238531 + C 0.084991552167 0.083697387591 0.747836950673 + C 0.000441968677 0.331717600954 0.002168800841 + C 0.083255399096 0.414891682101 0.082479915314 + C 0.996503109639 0.335978157886 0.335252639201 + C 0.081104003446 0.417176136447 0.414737052885 + C 0.998369998853 0.332765049127 0.667819093281 + C 0.083531863400 0.416323136784 0.751507449962 + C 0.998578137417 0.665571985587 0.000213064376 + C 0.085678979317 0.750185136343 0.080291333381 + C 0.998769632478 0.666228952692 0.336512540496 + C 0.082276800248 0.750868752317 0.416407360948 + C 0.002040902367 0.664259342332 0.668129359150 + C 0.084868695242 0.749336519729 0.749785894853 + C 0.334717109694 0.001158663407 0.999419883133 + C 0.417735062771 0.083755940633 0.082204605610 + C 0.331431913251 0.002177149262 0.332279208353 + C 0.413491367798 0.086506726659 0.416298705551 + C 0.335500277622 0.996066850803 0.668391514401 + C 0.415093348434 0.082872359041 0.750490285906 + C 0.334256866204 0.329217231506 0.004274391876 + C 0.416244284312 0.416046415108 0.084640246268 + C 0.333235327998 0.335328701478 0.331610934659 + C 0.415650560171 0.416946759012 0.417737010134 + C 0.334460719225 0.332645987107 0.664975777369 + C 0.414913270824 0.415971894777 0.747168025801 + C 0.334255608870 0.667156472334 0.998894694038 + C 0.419313147121 0.748066927126 0.082321758725 + C 0.333427128721 0.670017023318 0.330769919862 + C 0.413985594714 0.749934448128 0.417069078541 + C 0.334547053392 0.664409004297 0.667271859749 + C 0.417850340825 0.750099892944 0.750409479507 + C 0.663275781470 0.002276053086 0.999809561886 + C 0.750215953217 0.081742994807 0.083350053040 + C 0.664679477127 0.003139293436 0.333159689251 + C 0.746723668684 0.082474551920 0.417693211426 + C 0.668016078964 0.997901471863 0.669488084765 + C 0.751963932263 0.083540871795 0.750528266666 + C 0.663997494111 0.334041136269 0.003312798887 + C 0.749557720657 0.415300254329 0.085327774113 + C 0.667096308596 0.333988498215 0.333467223595 + C 0.752496421404 0.415581271366 0.416240733500 + C 0.666963072854 0.332974561306 0.666565805995 + C 0.750657660055 0.418629770626 0.747623932506 + C 0.667764478224 0.664830075191 0.001995601958 + C 0.750156336206 0.749111953354 0.084797357761 + C 0.665876269453 0.668050384847 0.330880818250 + C 0.746275774296 0.750266313034 0.418005111022 + C 0.666948096171 0.667979993038 0.666844843073 + C 0.751949610508 0.748893821415 0.749242747247 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..0f06aae76419e04478ff6b42fe1907b319dafc06 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-079' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..cc3e5e020bce1e455c97c65751ece13b1b731f0d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-079/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-079' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000403728548 0.000087577177 0.000144538845 + C 0.081912630234 0.082265981486 0.087716676327 + C 0.001617664207 0.001313549683 0.331795055179 + C 0.081846642393 0.081611037048 0.416807499715 + C 0.002461023098 0.999102193606 0.665497238531 + C 0.084991552167 0.083697387591 0.747836950673 + C 0.000441968677 0.331717600954 0.002168800841 + C 0.083255399096 0.414891682101 0.082479915314 + C 0.996503109639 0.335978157886 0.335252639201 + C 0.081104003446 0.417176136447 0.414737052885 + C 0.998369998853 0.332765049127 0.667819093281 + C 0.083531863400 0.416323136784 0.751507449962 + C 0.998578137417 0.665571985587 0.000213064376 + C 0.085678979317 0.750185136343 0.080291333381 + C 0.998769632478 0.666228952692 0.336512540496 + C 0.082276800248 0.750868752317 0.416407360948 + C 0.002040902367 0.664259342332 0.668129359150 + C 0.084868695242 0.749336519729 0.749785894853 + C 0.334717109694 0.001158663407 0.999419883133 + C 0.417735062771 0.083755940633 0.082204605610 + C 0.331431913251 0.002177149262 0.332279208353 + C 0.413491367798 0.086506726659 0.416298705551 + C 0.335500277622 0.996066850803 0.668391514401 + C 0.415093348434 0.082872359041 0.750490285906 + C 0.334256866204 0.329217231506 0.004274391876 + C 0.416244284312 0.416046415108 0.084640246268 + C 0.333235327998 0.335328701478 0.331610934659 + C 0.415650560171 0.416946759012 0.417737010134 + C 0.334460719225 0.332645987107 0.664975777369 + C 0.414913270824 0.415971894777 0.747168025801 + C 0.334255608870 0.667156472334 0.998894694038 + C 0.419313147121 0.748066927126 0.082321758725 + C 0.333427128721 0.670017023318 0.330769919862 + C 0.413985594714 0.749934448128 0.417069078541 + C 0.334547053392 0.664409004297 0.667271859749 + C 0.417850340825 0.750099892944 0.750409479507 + C 0.663275781470 0.002276053086 0.999809561886 + C 0.750215953217 0.081742994807 0.083350053040 + C 0.664679477127 0.003139293436 0.333159689251 + C 0.746723668684 0.082474551920 0.417693211426 + C 0.668016078964 0.997901471863 0.669488084765 + C 0.751963932263 0.083540871795 0.750528266666 + C 0.663997494111 0.334041136269 0.003312798887 + C 0.749557720657 0.415300254329 0.085327774113 + C 0.667096308596 0.333988498215 0.333467223595 + C 0.752496421404 0.415581271366 0.416240733500 + C 0.666963072854 0.332974561306 0.666565805995 + C 0.750657660055 0.418629770626 0.747623932506 + C 0.667764478224 0.664830075191 0.001995601958 + C 0.750156336206 0.749111953354 0.084797357761 + C 0.665876269453 0.668050384847 0.330880818250 + C 0.746275774296 0.750266313034 0.418005111022 + C 0.666948096171 0.667979993038 0.666844843073 + C 0.751949610508 0.748893821415 0.749242747247 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..6c4fa35fc44b4da91cf966643f59a798d4a1df4f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 80, + "local_idx": 20, + "prefix": "diamond-zg-A1-080", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..362eef5a4cefd4a0215579b5389023042006f42f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-080" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..a5afbccd422086dacc501a96b091e7adac60094e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-080' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000038835621 0.001603923784 0.999214875438 + C 0.081989677279 0.085873927868 0.081440467374 + C 0.000531868936 0.999001127781 0.333709916073 + C 0.081834272765 0.082619293273 0.416966785446 + C 0.002423137924 0.001500378235 0.663824904375 + C 0.084779119940 0.083733891549 0.749065057399 + C 0.998825471937 0.333749505016 0.999872483759 + C 0.082647557033 0.416761894344 0.084551010981 + C 0.000234394776 0.332545364065 0.332369782148 + C 0.083373183165 0.417182383441 0.415585274206 + C 0.994077513553 0.335246566588 0.668135842971 + C 0.082311216568 0.417113856435 0.751550995542 + C 0.999472586464 0.666931942551 0.998342991602 + C 0.085947334229 0.749773727460 0.082031666585 + C 0.001395888733 0.664082355173 0.333506701863 + C 0.083259272976 0.752436324577 0.415904220043 + C 0.996714394795 0.668258208756 0.668204409428 + C 0.085790284331 0.748587057318 0.751504937224 + C 0.332906902369 0.999838981653 0.998785195663 + C 0.416283349430 0.084614387348 0.082423936744 + C 0.333103052132 0.000870185008 0.330465898813 + C 0.417915382225 0.083788972016 0.413617161922 + C 0.331395552540 0.999037149831 0.669524637561 + C 0.413182945296 0.080999553364 0.754358035562 + C 0.332389170996 0.335300987159 0.999701512779 + C 0.414526841489 0.419265487247 0.085737712672 + C 0.330790408251 0.333368355812 0.336310821230 + C 0.414792369609 0.412825583111 0.419223466899 + C 0.332614231304 0.333985802566 0.666639000650 + C 0.414443721783 0.419383783021 0.749054707599 + C 0.331939288697 0.666699763862 0.004099129493 + C 0.416102651033 0.748704093564 0.081702863889 + C 0.335184276780 0.663860553341 0.334422894824 + C 0.415200164482 0.748811563276 0.419198978489 + C 0.337120438274 0.665012202266 0.665538837471 + C 0.416187559408 0.749545925271 0.751664617797 + C 0.665265025465 0.000045951865 0.002608889283 + C 0.750156532425 0.083408806597 0.083293813146 + C 0.667324391825 0.000309209190 0.333896190042 + C 0.752207415250 0.083646417675 0.413279312024 + C 0.666315356581 0.000858341993 0.668087141195 + C 0.751131647019 0.081516160365 0.749342075760 + C 0.667433008989 0.334343078088 0.998415287841 + C 0.752798541287 0.415933308663 0.083273864543 + C 0.667435605145 0.332590071741 0.331813302736 + C 0.750951210044 0.415608229333 0.418339557483 + C 0.665777153553 0.331978499633 0.670230895029 + C 0.752768372783 0.415015178251 0.751808227107 + C 0.668735409362 0.662402795998 0.999116170649 + C 0.750041349506 0.752774524553 0.083763013632 + C 0.667921713126 0.665140661566 0.334342296902 + C 0.752426154802 0.748691879716 0.418293728628 + C 0.665731654104 0.669175250350 0.667301869938 + C 0.747786553650 0.753624535705 0.749966065888 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e6cba5fdb02051877fffaa592a772657f77d78b9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-080' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..912bbb9eab1b75f9be89a8e03bde1c7d1054f2ef --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-080/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-080' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000038835621 0.001603923784 0.999214875438 + C 0.081989677279 0.085873927868 0.081440467374 + C 0.000531868936 0.999001127781 0.333709916073 + C 0.081834272765 0.082619293273 0.416966785446 + C 0.002423137924 0.001500378235 0.663824904375 + C 0.084779119940 0.083733891549 0.749065057399 + C 0.998825471937 0.333749505016 0.999872483759 + C 0.082647557033 0.416761894344 0.084551010981 + C 0.000234394776 0.332545364065 0.332369782148 + C 0.083373183165 0.417182383441 0.415585274206 + C 0.994077513553 0.335246566588 0.668135842971 + C 0.082311216568 0.417113856435 0.751550995542 + C 0.999472586464 0.666931942551 0.998342991602 + C 0.085947334229 0.749773727460 0.082031666585 + C 0.001395888733 0.664082355173 0.333506701863 + C 0.083259272976 0.752436324577 0.415904220043 + C 0.996714394795 0.668258208756 0.668204409428 + C 0.085790284331 0.748587057318 0.751504937224 + C 0.332906902369 0.999838981653 0.998785195663 + C 0.416283349430 0.084614387348 0.082423936744 + C 0.333103052132 0.000870185008 0.330465898813 + C 0.417915382225 0.083788972016 0.413617161922 + C 0.331395552540 0.999037149831 0.669524637561 + C 0.413182945296 0.080999553364 0.754358035562 + C 0.332389170996 0.335300987159 0.999701512779 + C 0.414526841489 0.419265487247 0.085737712672 + C 0.330790408251 0.333368355812 0.336310821230 + C 0.414792369609 0.412825583111 0.419223466899 + C 0.332614231304 0.333985802566 0.666639000650 + C 0.414443721783 0.419383783021 0.749054707599 + C 0.331939288697 0.666699763862 0.004099129493 + C 0.416102651033 0.748704093564 0.081702863889 + C 0.335184276780 0.663860553341 0.334422894824 + C 0.415200164482 0.748811563276 0.419198978489 + C 0.337120438274 0.665012202266 0.665538837471 + C 0.416187559408 0.749545925271 0.751664617797 + C 0.665265025465 0.000045951865 0.002608889283 + C 0.750156532425 0.083408806597 0.083293813146 + C 0.667324391825 0.000309209190 0.333896190042 + C 0.752207415250 0.083646417675 0.413279312024 + C 0.666315356581 0.000858341993 0.668087141195 + C 0.751131647019 0.081516160365 0.749342075760 + C 0.667433008989 0.334343078088 0.998415287841 + C 0.752798541287 0.415933308663 0.083273864543 + C 0.667435605145 0.332590071741 0.331813302736 + C 0.750951210044 0.415608229333 0.418339557483 + C 0.665777153553 0.331978499633 0.670230895029 + C 0.752768372783 0.415015178251 0.751808227107 + C 0.668735409362 0.662402795998 0.999116170649 + C 0.750041349506 0.752774524553 0.083763013632 + C 0.667921713126 0.665140661566 0.334342296902 + C 0.752426154802 0.748691879716 0.418293728628 + C 0.665731654104 0.669175250350 0.667301869938 + C 0.747786553650 0.753624535705 0.749966065888 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..f3585b4ab529a1aa61224780c9daf9785ce9e826 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 91, + "local_idx": 31, + "prefix": "diamond-zg-A1-091", + "amplitude_ang": 0.05, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..bf7a77c2f6687d6d95fe2c36b00b4fbcd5d3cc40 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-091", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-091" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..bb5264fc0cbc5a1ac3d2df09d2de3409298e24c1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-091' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.005806061192 0.007130028533 0.988869679299 + C 0.070833178419 0.081779215304 0.086922413229 + C 0.010574637813 0.990283418939 0.332745722408 + C 0.069181366243 0.098327236456 0.413763829021 + C 0.989390614973 0.995199105112 0.670461250969 + C 0.082669018782 0.076594969635 0.750250785475 + C 0.982560184866 0.336299020245 0.001109627825 + C 0.070125463588 0.414151762871 0.098163479542 + C 0.006343392565 0.338781035167 0.316766131181 + C 0.086513582344 0.420753133538 0.405989978439 + C 0.997016233041 0.354164861323 0.657333704336 + C 0.077482632788 0.413730069516 0.752978740684 + C 0.987825542175 0.666581145770 0.010480348290 + C 0.080436553041 0.752787305814 0.080675389482 + C 0.999663257617 0.665569327221 0.334141912203 + C 0.095000925563 0.739815334741 0.431014427476 + C 0.002936450462 0.679378270515 0.663367497485 + C 0.074815879945 0.773753096789 0.738651032160 + C 0.341755779716 0.991452266362 0.991145199101 + C 0.414695654524 0.089529517155 0.081259651061 + C 0.339730401467 0.995236864287 0.334026296669 + C 0.433056334834 0.079437907702 0.413222829333 + C 0.331450336971 0.000101631630 0.672561016830 + C 0.418387669942 0.088987150115 0.739225454642 + C 0.336855278386 0.327442104742 0.995069512450 + C 0.424933528360 0.424836551588 0.075455958654 + C 0.321655125351 0.341365471542 0.322428043194 + C 0.421436273523 0.413945469958 0.410029979163 + C 0.329631312315 0.323648910029 0.666918656506 + C 0.413948726790 0.416921567090 0.756597063665 + C 0.325725171857 0.666240739923 0.006854129661 + C 0.406793498846 0.751636778997 0.089419068765 + C 0.331374434320 0.680827803105 0.331002762479 + C 0.408923333374 0.760274038303 0.426522742367 + C 0.333854887569 0.644027436570 0.684948955481 + C 0.413971407212 0.752290575204 0.758755165609 + C 0.671799743377 0.003098742751 0.001039946651 + C 0.746408752061 0.071660727626 0.100685309515 + C 0.657345884125 0.990625518237 0.338566201167 + C 0.758156663630 0.074859483274 0.416220950974 + C 0.668822651956 0.006270074472 0.661302448884 + C 0.758427916943 0.080678191136 0.743560175309 + C 0.667963731031 0.323480006174 0.010598159811 + C 0.747026799455 0.405205358295 0.099514958334 + C 0.652469587332 0.333233887506 0.340741626250 + C 0.735458342187 0.417376994488 0.416598551488 + C 0.667169728228 0.330709136837 0.679372977337 + C 0.738106895304 0.421474184426 0.760434317208 + C 0.670973071372 0.666159334621 0.993219194296 + C 0.755712544258 0.742429295030 0.079689852471 + C 0.681207483778 0.669754529966 0.320212843644 + C 0.739631930301 0.763234562551 0.402961440810 + C 0.670097232012 0.681786149178 0.659847989410 + C 0.743144822384 0.753571712737 0.753351434325 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d93b67c205f29fb1752e867f64cea001de6d09a3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-091' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..8b097f9da661e5137e541d7311c483f8f1895df1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-091/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-091' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.005806061192 0.007130028533 0.988869679299 + C 0.070833178419 0.081779215304 0.086922413229 + C 0.010574637813 0.990283418939 0.332745722408 + C 0.069181366243 0.098327236456 0.413763829021 + C 0.989390614973 0.995199105112 0.670461250969 + C 0.082669018782 0.076594969635 0.750250785475 + C 0.982560184866 0.336299020245 0.001109627825 + C 0.070125463588 0.414151762871 0.098163479542 + C 0.006343392565 0.338781035167 0.316766131181 + C 0.086513582344 0.420753133538 0.405989978439 + C 0.997016233041 0.354164861323 0.657333704336 + C 0.077482632788 0.413730069516 0.752978740684 + C 0.987825542175 0.666581145770 0.010480348290 + C 0.080436553041 0.752787305814 0.080675389482 + C 0.999663257617 0.665569327221 0.334141912203 + C 0.095000925563 0.739815334741 0.431014427476 + C 0.002936450462 0.679378270515 0.663367497485 + C 0.074815879945 0.773753096789 0.738651032160 + C 0.341755779716 0.991452266362 0.991145199101 + C 0.414695654524 0.089529517155 0.081259651061 + C 0.339730401467 0.995236864287 0.334026296669 + C 0.433056334834 0.079437907702 0.413222829333 + C 0.331450336971 0.000101631630 0.672561016830 + C 0.418387669942 0.088987150115 0.739225454642 + C 0.336855278386 0.327442104742 0.995069512450 + C 0.424933528360 0.424836551588 0.075455958654 + C 0.321655125351 0.341365471542 0.322428043194 + C 0.421436273523 0.413945469958 0.410029979163 + C 0.329631312315 0.323648910029 0.666918656506 + C 0.413948726790 0.416921567090 0.756597063665 + C 0.325725171857 0.666240739923 0.006854129661 + C 0.406793498846 0.751636778997 0.089419068765 + C 0.331374434320 0.680827803105 0.331002762479 + C 0.408923333374 0.760274038303 0.426522742367 + C 0.333854887569 0.644027436570 0.684948955481 + C 0.413971407212 0.752290575204 0.758755165609 + C 0.671799743377 0.003098742751 0.001039946651 + C 0.746408752061 0.071660727626 0.100685309515 + C 0.657345884125 0.990625518237 0.338566201167 + C 0.758156663630 0.074859483274 0.416220950974 + C 0.668822651956 0.006270074472 0.661302448884 + C 0.758427916943 0.080678191136 0.743560175309 + C 0.667963731031 0.323480006174 0.010598159811 + C 0.747026799455 0.405205358295 0.099514958334 + C 0.652469587332 0.333233887506 0.340741626250 + C 0.735458342187 0.417376994488 0.416598551488 + C 0.667169728228 0.330709136837 0.679372977337 + C 0.738106895304 0.421474184426 0.760434317208 + C 0.670973071372 0.666159334621 0.993219194296 + C 0.755712544258 0.742429295030 0.079689852471 + C 0.681207483778 0.669754529966 0.320212843644 + C 0.739631930301 0.763234562551 0.402961440810 + C 0.670097232012 0.681786149178 0.659847989410 + C 0.743144822384 0.753571712737 0.753351434325 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..20a28ed2739dc55ff6a1f80b138e6ae96f978ac6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 93, + "local_idx": 33, + "prefix": "diamond-zg-A1-093", + "amplitude_ang": 0.05, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f99bfaa62c17028031fa0aebb27b9d508d2a7886 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-093", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-093" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..7daeb0d08451e67207adc05c5e3b8922cc8f0d8e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-093' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.993655241659 0.998044972248 0.007261621942 + C 0.080947586267 0.084998664017 0.081832646184 + C 0.015270551827 0.989476678467 0.327377124289 + C 0.083125414919 0.084656230173 0.417206897647 + C 0.005793653118 0.000015457273 0.656462543626 + C 0.078165204464 0.086629770146 0.746845355602 + C 0.997832372202 0.335670756486 0.997233058149 + C 0.081257227717 0.412296993328 0.081452540053 + C 0.997654281746 0.336871176031 0.338734544438 + C 0.088229180843 0.417963813204 0.413098057601 + C 0.998462551800 0.339703086465 0.676612179740 + C 0.077004389600 0.407149576990 0.770627722976 + C 0.003294931153 0.661114780210 0.007125665774 + C 0.087302213559 0.745724677505 0.080330397078 + C 0.006338769040 0.674712559367 0.314183529183 + C 0.077841033479 0.751609898346 0.420408642121 + C 0.016282451366 0.676962244209 0.663092247988 + C 0.082588093964 0.740997022274 0.770810127397 + C 0.337963310251 0.999013025333 0.995028017394 + C 0.413345124118 0.094923247232 0.089689664652 + C 0.340388721808 0.987667243008 0.321728399240 + C 0.423063159842 0.079904712006 0.408362711779 + C 0.341749222821 0.002469902833 0.664437918918 + C 0.416813745342 0.093188907806 0.735604492942 + C 0.325660362385 0.334416475211 0.005996330503 + C 0.414207185948 0.425546290017 0.084450049869 + C 0.324716408030 0.336007966796 0.339581023136 + C 0.422015174518 0.421568530071 0.408663228151 + C 0.333879906124 0.334766697562 0.663347780359 + C 0.413549459787 0.422107712668 0.741199924421 + C 0.341799893413 0.675039774388 0.002749073644 + C 0.421355966257 0.752019395444 0.068317957185 + C 0.335005476727 0.669150017148 0.326311894867 + C 0.428288342427 0.745099477623 0.408348698671 + C 0.333567950373 0.662829020265 0.662683743344 + C 0.408327850622 0.742636289320 0.765631413311 + C 0.670593412205 0.995180062538 0.991203182457 + C 0.752779393363 0.084176065984 0.087160409057 + C 0.661490776937 0.001688873878 0.334255790829 + C 0.754743568402 0.075161331069 0.419567659147 + C 0.660807356621 0.990559554001 0.679850324214 + C 0.752993915838 0.084144391398 0.748488322292 + C 0.663736778931 0.330387902140 0.014840941213 + C 0.750273910165 0.425337060555 0.084879312819 + C 0.663460797658 0.336225085464 0.337704703415 + C 0.766835677754 0.415297169700 0.412918499146 + C 0.662213714513 0.325832792776 0.670862810421 + C 0.767015055798 0.398361570903 0.750088389279 + C 0.663432882466 0.661737772064 0.001597267947 + C 0.754598695892 0.744073877676 0.079401977372 + C 0.669924497878 0.661515759118 0.328357872519 + C 0.754784419686 0.749484274330 0.417020459598 + C 0.662904812646 0.674612756629 0.663877719813 + C 0.759127177263 0.750230869451 0.745419248262 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..458744d9526f59e0abb5a7143603397b2a1914fe --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-093' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..82e067f920a85782344765533b3bdfdd6a32e43c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-093/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-093' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.993655241659 0.998044972248 0.007261621942 + C 0.080947586267 0.084998664017 0.081832646184 + C 0.015270551827 0.989476678467 0.327377124289 + C 0.083125414919 0.084656230173 0.417206897647 + C 0.005793653118 0.000015457273 0.656462543626 + C 0.078165204464 0.086629770146 0.746845355602 + C 0.997832372202 0.335670756486 0.997233058149 + C 0.081257227717 0.412296993328 0.081452540053 + C 0.997654281746 0.336871176031 0.338734544438 + C 0.088229180843 0.417963813204 0.413098057601 + C 0.998462551800 0.339703086465 0.676612179740 + C 0.077004389600 0.407149576990 0.770627722976 + C 0.003294931153 0.661114780210 0.007125665774 + C 0.087302213559 0.745724677505 0.080330397078 + C 0.006338769040 0.674712559367 0.314183529183 + C 0.077841033479 0.751609898346 0.420408642121 + C 0.016282451366 0.676962244209 0.663092247988 + C 0.082588093964 0.740997022274 0.770810127397 + C 0.337963310251 0.999013025333 0.995028017394 + C 0.413345124118 0.094923247232 0.089689664652 + C 0.340388721808 0.987667243008 0.321728399240 + C 0.423063159842 0.079904712006 0.408362711779 + C 0.341749222821 0.002469902833 0.664437918918 + C 0.416813745342 0.093188907806 0.735604492942 + C 0.325660362385 0.334416475211 0.005996330503 + C 0.414207185948 0.425546290017 0.084450049869 + C 0.324716408030 0.336007966796 0.339581023136 + C 0.422015174518 0.421568530071 0.408663228151 + C 0.333879906124 0.334766697562 0.663347780359 + C 0.413549459787 0.422107712668 0.741199924421 + C 0.341799893413 0.675039774388 0.002749073644 + C 0.421355966257 0.752019395444 0.068317957185 + C 0.335005476727 0.669150017148 0.326311894867 + C 0.428288342427 0.745099477623 0.408348698671 + C 0.333567950373 0.662829020265 0.662683743344 + C 0.408327850622 0.742636289320 0.765631413311 + C 0.670593412205 0.995180062538 0.991203182457 + C 0.752779393363 0.084176065984 0.087160409057 + C 0.661490776937 0.001688873878 0.334255790829 + C 0.754743568402 0.075161331069 0.419567659147 + C 0.660807356621 0.990559554001 0.679850324214 + C 0.752993915838 0.084144391398 0.748488322292 + C 0.663736778931 0.330387902140 0.014840941213 + C 0.750273910165 0.425337060555 0.084879312819 + C 0.663460797658 0.336225085464 0.337704703415 + C 0.766835677754 0.415297169700 0.412918499146 + C 0.662213714513 0.325832792776 0.670862810421 + C 0.767015055798 0.398361570903 0.750088389279 + C 0.663432882466 0.661737772064 0.001597267947 + C 0.754598695892 0.744073877676 0.079401977372 + C 0.669924497878 0.661515759118 0.328357872519 + C 0.754784419686 0.749484274330 0.417020459598 + C 0.662904812646 0.674612756629 0.663877719813 + C 0.759127177263 0.750230869451 0.745419248262 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..2249c154dd196b44e48ce285efd04b6ec5651b9b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 103, + "local_idx": 43, + "prefix": "diamond-zg-A1-103", + "amplitude_ang": 0.08, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..06279cf39e169ad1a810268aac8be66e0578beec --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-103", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-103" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..8f28e3b859c78536f6dfdbfae83e7f473dbb644a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-103' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.015557500780 0.001700103979 0.000343849282 + C 0.078783031465 0.087164006080 0.073428889496 + C 0.987588224202 0.010329210869 0.340235032721 + C 0.077352450228 0.080144075354 0.408536521069 + C 0.002091582604 0.003662426042 0.675270963124 + C 0.086563395250 0.075986297924 0.746409680111 + C 0.996163659481 0.339054908380 0.000147246564 + C 0.089692733338 0.405589889304 0.092907279707 + C 0.004739874960 0.314736340688 0.350822824715 + C 0.085757281714 0.421582736496 0.438005601597 + C 0.005873501197 0.327948205307 0.665622282784 + C 0.103036612640 0.382040403756 0.762831490592 + C 0.986697896688 0.673561946866 0.022554710219 + C 0.049269181635 0.756067565686 0.098903869117 + C 0.001663669234 0.660870036615 0.343443860521 + C 0.111786477868 0.747327146376 0.391090889360 + C 0.000802067542 0.680329398645 0.648888867432 + C 0.091165687976 0.743818283016 0.751867878796 + C 0.345687983237 0.003339652411 0.993589509257 + C 0.429796665720 0.086691613124 0.071400023877 + C 0.302105689653 0.015073327190 0.324158675196 + C 0.417828787294 0.109912441946 0.403108024719 + C 0.319252055917 0.010515692194 0.680320576892 + C 0.411683060550 0.094108154027 0.744570562214 + C 0.336246225531 0.316698017320 0.004587476283 + C 0.405408943285 0.413634714539 0.104313526503 + C 0.343165347264 0.339581170175 0.327331514467 + C 0.421307313425 0.428658755217 0.417556364985 + C 0.334948117761 0.349494252119 0.651409174698 + C 0.432895807262 0.430323887479 0.753153984406 + C 0.323427303775 0.664755485297 0.013127250003 + C 0.423342371682 0.746908359923 0.076071838431 + C 0.347586068844 0.650142536634 0.330074408827 + C 0.404986689011 0.742635119572 0.415062379878 + C 0.326388327466 0.679913082955 0.673365122770 + C 0.424614256673 0.725339705482 0.748563613258 + C 0.664582167402 0.996129376802 0.021073476962 + C 0.745370008310 0.080952764070 0.090201697462 + C 0.680965902549 0.999439039882 0.333427520969 + C 0.725712645133 0.084990284533 0.441262772390 + C 0.667837691891 0.983157163320 0.682552829724 + C 0.738454590149 0.096544191613 0.765750334234 + C 0.671151603105 0.338306111032 0.996219965449 + C 0.763446771830 0.412351750510 0.062757843630 + C 0.656751698225 0.339702542480 0.324032376930 + C 0.731574328116 0.424917746775 0.423871881859 + C 0.668930055282 0.325123372550 0.669925545430 + C 0.740416254722 0.419051542830 0.757482115950 + C 0.675452839232 0.657113468333 0.001100415568 + C 0.717923179731 0.751693603465 0.105293966936 + C 0.676218276887 0.671006862792 0.334716517152 + C 0.754428601870 0.749377385286 0.415834022777 + C 0.680186606637 0.687333676060 0.637728517643 + C 0.746659145341 0.765587477982 0.732242503127 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..dd992723abf208d225912276c268abbcb0a4cd92 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-103' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..46606e99d20cc8a612ff5c24acb914a981164f93 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-103/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-103' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.015557500780 0.001700103979 0.000343849282 + C 0.078783031465 0.087164006080 0.073428889496 + C 0.987588224202 0.010329210869 0.340235032721 + C 0.077352450228 0.080144075354 0.408536521069 + C 0.002091582604 0.003662426042 0.675270963124 + C 0.086563395250 0.075986297924 0.746409680111 + C 0.996163659481 0.339054908380 0.000147246564 + C 0.089692733338 0.405589889304 0.092907279707 + C 0.004739874960 0.314736340688 0.350822824715 + C 0.085757281714 0.421582736496 0.438005601597 + C 0.005873501197 0.327948205307 0.665622282784 + C 0.103036612640 0.382040403756 0.762831490592 + C 0.986697896688 0.673561946866 0.022554710219 + C 0.049269181635 0.756067565686 0.098903869117 + C 0.001663669234 0.660870036615 0.343443860521 + C 0.111786477868 0.747327146376 0.391090889360 + C 0.000802067542 0.680329398645 0.648888867432 + C 0.091165687976 0.743818283016 0.751867878796 + C 0.345687983237 0.003339652411 0.993589509257 + C 0.429796665720 0.086691613124 0.071400023877 + C 0.302105689653 0.015073327190 0.324158675196 + C 0.417828787294 0.109912441946 0.403108024719 + C 0.319252055917 0.010515692194 0.680320576892 + C 0.411683060550 0.094108154027 0.744570562214 + C 0.336246225531 0.316698017320 0.004587476283 + C 0.405408943285 0.413634714539 0.104313526503 + C 0.343165347264 0.339581170175 0.327331514467 + C 0.421307313425 0.428658755217 0.417556364985 + C 0.334948117761 0.349494252119 0.651409174698 + C 0.432895807262 0.430323887479 0.753153984406 + C 0.323427303775 0.664755485297 0.013127250003 + C 0.423342371682 0.746908359923 0.076071838431 + C 0.347586068844 0.650142536634 0.330074408827 + C 0.404986689011 0.742635119572 0.415062379878 + C 0.326388327466 0.679913082955 0.673365122770 + C 0.424614256673 0.725339705482 0.748563613258 + C 0.664582167402 0.996129376802 0.021073476962 + C 0.745370008310 0.080952764070 0.090201697462 + C 0.680965902549 0.999439039882 0.333427520969 + C 0.725712645133 0.084990284533 0.441262772390 + C 0.667837691891 0.983157163320 0.682552829724 + C 0.738454590149 0.096544191613 0.765750334234 + C 0.671151603105 0.338306111032 0.996219965449 + C 0.763446771830 0.412351750510 0.062757843630 + C 0.656751698225 0.339702542480 0.324032376930 + C 0.731574328116 0.424917746775 0.423871881859 + C 0.668930055282 0.325123372550 0.669925545430 + C 0.740416254722 0.419051542830 0.757482115950 + C 0.675452839232 0.657113468333 0.001100415568 + C 0.717923179731 0.751693603465 0.105293966936 + C 0.676218276887 0.671006862792 0.334716517152 + C 0.754428601870 0.749377385286 0.415834022777 + C 0.680186606637 0.687333676060 0.637728517643 + C 0.746659145341 0.765587477982 0.732242503127 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..3cb00be9f9c0b46cea9367eb13df44d8338b16a9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 108, + "local_idx": 48, + "prefix": "diamond-zg-A1-108", + "amplitude_ang": 0.08, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f6ba657238c192d84b051573f4640e19409d4cee --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-108", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-108" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..91b7d3e4164e9e90e8c45e7275c0de1a9aee7f06 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-108' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.975573919827 0.018986800885 0.985199160007 + C 0.060522154730 0.088101237127 0.087681801529 + C 0.007289213961 0.977307615189 0.348818369252 + C 0.076193458105 0.076600242166 0.414780866430 + C 0.999370289106 0.989378017893 0.648346723221 + C 0.064243494614 0.088900137444 0.766479105976 + C 0.015448599133 0.304266776693 0.016980379859 + C 0.094402322300 0.422666872031 0.068574731018 + C 0.988859441604 0.318244093469 0.375545765577 + C 0.073734047708 0.425931067532 0.400109028215 + C 0.005193353399 0.314944137135 0.682148700055 + C 0.081607348458 0.422972843039 0.748317902322 + C 0.010036467376 0.641994495186 0.010104043742 + C 0.072297522655 0.763093411048 0.094038728820 + C 0.011372461138 0.664148146316 0.323004919183 + C 0.091802129368 0.755279029480 0.409452832357 + C 0.002577406746 0.671029985303 0.694182153626 + C 0.091832506586 0.735665192691 0.743514801737 + C 0.307910006425 0.029286969445 0.005117200954 + C 0.421916498493 0.091989800723 0.066870662131 + C 0.313940340228 0.008569963426 0.322692296421 + C 0.424958717388 0.062918961705 0.420224976417 + C 0.346629044795 0.986053708176 0.662526577501 + C 0.422615406532 0.083950110747 0.746893008196 + C 0.314326932439 0.320882540206 0.004770091525 + C 0.432398877182 0.410879535772 0.085133062385 + C 0.345988635458 0.320993306982 0.328187178874 + C 0.390447018913 0.421870488066 0.421200719375 + C 0.338208411079 0.306919241965 0.684340697169 + C 0.409695984053 0.403088684495 0.761363467770 + C 0.348117475081 0.666845508351 0.992013876368 + C 0.403159290522 0.776068360280 0.073304984806 + C 0.316679276512 0.668261416326 0.341735164255 + C 0.413648963346 0.723653123841 0.444930294074 + C 0.339054955041 0.650432410425 0.665478250295 + C 0.411818319827 0.752023473158 0.740398547688 + C 0.640879125451 0.023187574263 0.995445816436 + C 0.732232688329 0.091886979556 0.094875368843 + C 0.684134850403 0.989057398202 0.319063796590 + C 0.742252543621 0.099216560523 0.423367901729 + C 0.670796982949 0.000678387226 0.658761089272 + C 0.760865011511 0.078618251010 0.727831796261 + C 0.634870830480 0.352312095538 0.015882112271 + C 0.746679801765 0.439036802709 0.068085657467 + C 0.679316519612 0.310909670056 0.353327700148 + C 0.754529622818 0.399191782972 0.443909184968 + C 0.668971639469 0.341022886499 0.680951645692 + C 0.774997264104 0.411181449303 0.750471824661 + C 0.672684496708 0.649723755210 0.007122899941 + C 0.732967387099 0.762034019101 0.082871361473 + C 0.675311131240 0.681283197753 0.319785687439 + C 0.773076760673 0.751730555250 0.391903646727 + C 0.630121929136 0.674156852016 0.666793630774 + C 0.735727550187 0.762005388021 0.752314696560 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..2d1b9ac0b7d475fd59fa503992d523bb58d566af --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-108' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a4253de5803822c0f069e93663b7593ebdc7e0ac --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-108/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-108' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.975573919827 0.018986800885 0.985199160007 + C 0.060522154730 0.088101237127 0.087681801529 + C 0.007289213961 0.977307615189 0.348818369252 + C 0.076193458105 0.076600242166 0.414780866430 + C 0.999370289106 0.989378017893 0.648346723221 + C 0.064243494614 0.088900137444 0.766479105976 + C 0.015448599133 0.304266776693 0.016980379859 + C 0.094402322300 0.422666872031 0.068574731018 + C 0.988859441604 0.318244093469 0.375545765577 + C 0.073734047708 0.425931067532 0.400109028215 + C 0.005193353399 0.314944137135 0.682148700055 + C 0.081607348458 0.422972843039 0.748317902322 + C 0.010036467376 0.641994495186 0.010104043742 + C 0.072297522655 0.763093411048 0.094038728820 + C 0.011372461138 0.664148146316 0.323004919183 + C 0.091802129368 0.755279029480 0.409452832357 + C 0.002577406746 0.671029985303 0.694182153626 + C 0.091832506586 0.735665192691 0.743514801737 + C 0.307910006425 0.029286969445 0.005117200954 + C 0.421916498493 0.091989800723 0.066870662131 + C 0.313940340228 0.008569963426 0.322692296421 + C 0.424958717388 0.062918961705 0.420224976417 + C 0.346629044795 0.986053708176 0.662526577501 + C 0.422615406532 0.083950110747 0.746893008196 + C 0.314326932439 0.320882540206 0.004770091525 + C 0.432398877182 0.410879535772 0.085133062385 + C 0.345988635458 0.320993306982 0.328187178874 + C 0.390447018913 0.421870488066 0.421200719375 + C 0.338208411079 0.306919241965 0.684340697169 + C 0.409695984053 0.403088684495 0.761363467770 + C 0.348117475081 0.666845508351 0.992013876368 + C 0.403159290522 0.776068360280 0.073304984806 + C 0.316679276512 0.668261416326 0.341735164255 + C 0.413648963346 0.723653123841 0.444930294074 + C 0.339054955041 0.650432410425 0.665478250295 + C 0.411818319827 0.752023473158 0.740398547688 + C 0.640879125451 0.023187574263 0.995445816436 + C 0.732232688329 0.091886979556 0.094875368843 + C 0.684134850403 0.989057398202 0.319063796590 + C 0.742252543621 0.099216560523 0.423367901729 + C 0.670796982949 0.000678387226 0.658761089272 + C 0.760865011511 0.078618251010 0.727831796261 + C 0.634870830480 0.352312095538 0.015882112271 + C 0.746679801765 0.439036802709 0.068085657467 + C 0.679316519612 0.310909670056 0.353327700148 + C 0.754529622818 0.399191782972 0.443909184968 + C 0.668971639469 0.341022886499 0.680951645692 + C 0.774997264104 0.411181449303 0.750471824661 + C 0.672684496708 0.649723755210 0.007122899941 + C 0.732967387099 0.762034019101 0.082871361473 + C 0.675311131240 0.681283197753 0.319785687439 + C 0.773076760673 0.751730555250 0.391903646727 + C 0.630121929136 0.674156852016 0.666793630774 + C 0.735727550187 0.762005388021 0.752314696560 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..29c829167e6e89dc53633f4f712fbc5e21a0ee12 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 111, + "local_idx": 51, + "prefix": "diamond-zg-A1-111", + "amplitude_ang": 0.12, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..3a8c99fe8a01bff3bea6ec4e2bc80403e49bf5ac --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-111", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-111" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..9a42214ba25f4a43a3f80d6da5e549068575fd18 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-111' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.991209936720 0.988466648014 0.027134767366 + C 0.049739420992 0.069820350190 0.128928331143 + C 0.031030897884 0.005733303233 0.309606884604 + C 0.115761230942 0.058846441570 0.431975770076 + C 0.021617222097 0.970919639306 0.664621181131 + C 0.091087171628 0.079696935816 0.766344285324 + C 0.983787647704 0.325420552883 0.023715293991 + C 0.090825476539 0.405956651192 0.091685734928 + C 0.017645978814 0.320982873146 0.323406831826 + C 0.082968671600 0.410363216403 0.440674161889 + C 0.981817846065 0.323250095537 0.680621695495 + C 0.050675652525 0.435880491312 0.787427227493 + C 0.997993997015 0.669488654963 0.996799905669 + C 0.075587790959 0.723767138146 0.101730564387 + C 0.014985717286 0.664758179076 0.314375552028 + C 0.064215372533 0.775623292932 0.408441082876 + C 0.031295933307 0.636660869124 0.666213297890 + C 0.101968558354 0.760635104139 0.708287235558 + C 0.320006383127 0.006751680324 0.010699711595 + C 0.395719913344 0.071263149770 0.091435950768 + C 0.321403900021 0.002106339268 0.333011899413 + C 0.426887441617 0.061741901632 0.436858945842 + C 0.336807611067 0.014003759020 0.664618067509 + C 0.467304064090 0.085484302083 0.709236319049 + C 0.316974467497 0.320680406590 0.012198390647 + C 0.427753253807 0.419411425370 0.082090833240 + C 0.336549247179 0.289120474662 0.360994714079 + C 0.406058994365 0.406936465808 0.427998293781 + C 0.308582602493 0.361687381327 0.658518402478 + C 0.401736262721 0.403808168447 0.769238178935 + C 0.335138822760 0.680499704837 0.956385400726 + C 0.416255113491 0.746413766344 0.076107215507 + C 0.317283004494 0.668742953450 0.335035540578 + C 0.407225859317 0.751312882615 0.422812206837 + C 0.324571167996 0.700739088140 0.627060598051 + C 0.401218117297 0.763630110477 0.735742559903 + C 0.653550977512 0.018317768094 0.007715565053 + C 0.748936083518 0.106868628083 0.083055987709 + C 0.712267388365 0.995239573605 0.312844823254 + C 0.733019295448 0.096079127938 0.406334114377 + C 0.630119043101 0.035346121885 0.692229189445 + C 0.756709914597 0.068737850301 0.764055336859 + C 0.692907031402 0.343889966109 0.985987718716 + C 0.729542786013 0.417717879842 0.083389134099 + C 0.658945088398 0.345179518024 0.355210412915 + C 0.724727068480 0.394459914043 0.410064012087 + C 0.678359662381 0.304927648639 0.677900686980 + C 0.764562978034 0.403730555384 0.722850354810 + C 0.654529826922 0.688286611072 0.991988961891 + C 0.752851762909 0.770514684652 0.068522684142 + C 0.677551159313 0.612121394412 0.352829523360 + C 0.737431489223 0.755458467117 0.407842880303 + C 0.665476993705 0.707499750845 0.651696104620 + C 0.737260433019 0.731010466904 0.783064294437 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..807d42b7715dc199c7c230079dc8177d881e4b1d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-111' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6a81a46d9123046bc53da2105fda234f8284c40d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-111/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-111' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.991209936720 0.988466648014 0.027134767366 + C 0.049739420992 0.069820350190 0.128928331143 + C 0.031030897884 0.005733303233 0.309606884604 + C 0.115761230942 0.058846441570 0.431975770076 + C 0.021617222097 0.970919639306 0.664621181131 + C 0.091087171628 0.079696935816 0.766344285324 + C 0.983787647704 0.325420552883 0.023715293991 + C 0.090825476539 0.405956651192 0.091685734928 + C 0.017645978814 0.320982873146 0.323406831826 + C 0.082968671600 0.410363216403 0.440674161889 + C 0.981817846065 0.323250095537 0.680621695495 + C 0.050675652525 0.435880491312 0.787427227493 + C 0.997993997015 0.669488654963 0.996799905669 + C 0.075587790959 0.723767138146 0.101730564387 + C 0.014985717286 0.664758179076 0.314375552028 + C 0.064215372533 0.775623292932 0.408441082876 + C 0.031295933307 0.636660869124 0.666213297890 + C 0.101968558354 0.760635104139 0.708287235558 + C 0.320006383127 0.006751680324 0.010699711595 + C 0.395719913344 0.071263149770 0.091435950768 + C 0.321403900021 0.002106339268 0.333011899413 + C 0.426887441617 0.061741901632 0.436858945842 + C 0.336807611067 0.014003759020 0.664618067509 + C 0.467304064090 0.085484302083 0.709236319049 + C 0.316974467497 0.320680406590 0.012198390647 + C 0.427753253807 0.419411425370 0.082090833240 + C 0.336549247179 0.289120474662 0.360994714079 + C 0.406058994365 0.406936465808 0.427998293781 + C 0.308582602493 0.361687381327 0.658518402478 + C 0.401736262721 0.403808168447 0.769238178935 + C 0.335138822760 0.680499704837 0.956385400726 + C 0.416255113491 0.746413766344 0.076107215507 + C 0.317283004494 0.668742953450 0.335035540578 + C 0.407225859317 0.751312882615 0.422812206837 + C 0.324571167996 0.700739088140 0.627060598051 + C 0.401218117297 0.763630110477 0.735742559903 + C 0.653550977512 0.018317768094 0.007715565053 + C 0.748936083518 0.106868628083 0.083055987709 + C 0.712267388365 0.995239573605 0.312844823254 + C 0.733019295448 0.096079127938 0.406334114377 + C 0.630119043101 0.035346121885 0.692229189445 + C 0.756709914597 0.068737850301 0.764055336859 + C 0.692907031402 0.343889966109 0.985987718716 + C 0.729542786013 0.417717879842 0.083389134099 + C 0.658945088398 0.345179518024 0.355210412915 + C 0.724727068480 0.394459914043 0.410064012087 + C 0.678359662381 0.304927648639 0.677900686980 + C 0.764562978034 0.403730555384 0.722850354810 + C 0.654529826922 0.688286611072 0.991988961891 + C 0.752851762909 0.770514684652 0.068522684142 + C 0.677551159313 0.612121394412 0.352829523360 + C 0.737431489223 0.755458467117 0.407842880303 + C 0.665476993705 0.707499750845 0.651696104620 + C 0.737260433019 0.731010466904 0.783064294437 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/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') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..86035aba866a607df435171496bb2bf47f733833 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 120, + "local_idx": 60, + "prefix": "diamond-zg-A1-120", + "amplitude_ang": 0.12, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..66be34c2764bd43a35c024fc94016206f427f805 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-120" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..66cd0d34f2ea6e32731f8cf54c1d884745d6228c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-120' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.991131863437 0.972180673934 0.990822692965 + C 0.105065622189 0.090499333622 0.083683227399 + C 0.995463612432 0.019465976291 0.311374010717 + C 0.116102328676 0.080732511080 0.393161626501 + C 0.017117859159 0.019579072902 0.626829870958 + C 0.077368213897 0.070823583268 0.743268779536 + C 0.008452048008 0.341352025330 0.992500532804 + C 0.123236023628 0.400852599161 0.056813109833 + C 0.988789792504 0.310497970024 0.372171332894 + C 0.060572761667 0.440544128591 0.421111399683 + C 0.001687457071 0.354384772138 0.662900745350 + C 0.059345655920 0.431383046971 0.779874814492 + C 0.030143885284 0.681578172797 0.963917445251 + C 0.072728587281 0.737728023271 0.084682550505 + C 0.016312848899 0.667904763223 0.312933675885 + C 0.080526729789 0.746420771941 0.438421657676 + C 0.999905280216 0.678612099643 0.667238347151 + C 0.087008840951 0.769341600149 0.715470650975 + C 0.357815322925 0.987324837015 0.983272137187 + C 0.404740729362 0.101441392062 0.063478445126 + C 0.339967263925 0.010750762904 0.322997384524 + C 0.398690462895 0.078681375713 0.443058016078 + C 0.352448795388 0.984592514060 0.670068012923 + C 0.404701031159 0.079918165415 0.744686763412 + C 0.326281161412 0.369194421922 0.964195238478 + C 0.446463943473 0.396638053882 0.066281250425 + C 0.357845042768 0.322118533138 0.316445211790 + C 0.445928718669 0.424309203101 0.410922959033 + C 0.332790473285 0.313532219441 0.679625932776 + C 0.409350028890 0.424632351266 0.736101729544 + C 0.363456144998 0.643077379472 0.965932420157 + C 0.411932155969 0.749977330990 0.082455533579 + C 0.358390305049 0.665674658835 0.310571768259 + C 0.421866576758 0.784233070085 0.398988658766 + C 0.345210937715 0.669721120678 0.664107174512 + C 0.441426162757 0.731546604935 0.735143029361 + C 0.669270166066 0.994913038096 0.004682767962 + C 0.776483331544 0.065198663789 0.073726350456 + C 0.680423242404 0.001265618763 0.314075411849 + C 0.729457069833 0.073876653770 0.475985971490 + C 0.676876619210 0.011989702753 0.635841836705 + C 0.767365937142 0.075465975361 0.750995397026 + C 0.642666161905 0.327579576405 0.059687604075 + C 0.748641195765 0.412770118772 0.064415109071 + C 0.630601074069 0.333020884267 0.348876074927 + C 0.733883605564 0.413200237504 0.447968419639 + C 0.652201631268 0.311428629612 0.691902989989 + C 0.748580028759 0.445659358419 0.733329549933 + C 0.655249248818 0.721302199181 0.989847670508 + C 0.736911090587 0.755388656815 0.112124400128 + C 0.673207244797 0.689735832687 0.321797392689 + C 0.750851282020 0.757996768193 0.387412174932 + C 0.672963980605 0.675742192419 0.652916865122 + C 0.765524308357 0.759019113929 0.769764683480 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..37161adf6f28ad446129c79e5d4f99cdd87304af --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-120' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..57dfd326d14089dbac7f73bba749181a82dcae6b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-120/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-120' + 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 + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.991131863437 0.972180673934 0.990822692965 + C 0.105065622189 0.090499333622 0.083683227399 + C 0.995463612432 0.019465976291 0.311374010717 + C 0.116102328676 0.080732511080 0.393161626501 + C 0.017117859159 0.019579072902 0.626829870958 + C 0.077368213897 0.070823583268 0.743268779536 + C 0.008452048008 0.341352025330 0.992500532804 + C 0.123236023628 0.400852599161 0.056813109833 + C 0.988789792504 0.310497970024 0.372171332894 + C 0.060572761667 0.440544128591 0.421111399683 + C 0.001687457071 0.354384772138 0.662900745350 + C 0.059345655920 0.431383046971 0.779874814492 + C 0.030143885284 0.681578172797 0.963917445251 + C 0.072728587281 0.737728023271 0.084682550505 + C 0.016312848899 0.667904763223 0.312933675885 + C 0.080526729789 0.746420771941 0.438421657676 + C 0.999905280216 0.678612099643 0.667238347151 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0.065198663789 0.073726350456 + C 0.680423242404 0.001265618763 0.314075411849 + C 0.729457069833 0.073876653770 0.475985971490 + C 0.676876619210 0.011989702753 0.635841836705 + C 0.767365937142 0.075465975361 0.750995397026 + C 0.642666161905 0.327579576405 0.059687604075 + C 0.748641195765 0.412770118772 0.064415109071 + C 0.630601074069 0.333020884267 0.348876074927 + C 0.733883605564 0.413200237504 0.447968419639 + C 0.652201631268 0.311428629612 0.691902989989 + C 0.748580028759 0.445659358419 0.733329549933 + C 0.655249248818 0.721302199181 0.989847670508 + C 0.736911090587 0.755388656815 0.112124400128 + C 0.673207244797 0.689735832687 0.321797392689 + C 0.750851282020 0.757996768193 0.387412174932 + C 0.672963980605 0.675742192419 0.652916865122 + C 0.765524308357 0.759019113929 0.769764683480 + +K_POINTS automatic +2 2 2 0 0 0