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releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/calc.py

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "equilibrium/conv",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/equilibrium/conv",
+  "tier": "equilibrium"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'eq_conv'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/scf.in

@@ -0,0 +1,254 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'eq_conv'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 216
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 512
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+     10.701000000000      0.000000000000      0.000000000000
+      0.000000000000     10.701000000000      0.000000000000
+      0.000000000000      0.000000000000     10.701000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.000000000000      0.000000000000      0.000000000000
+  C       0.166666666667      0.166666666667      0.000000000000
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+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/calc.py

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "equilibrium/prim",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/equilibrium/prim",
+  "tier": "equilibrium"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'eq_prim'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/scf.in

@@ -0,0 +1,166 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'eq_prim'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 128
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 336
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+      0.000000000000      7.134000000000      7.134000000000
+      7.134000000000      0.000000000000      7.134000000000
+      7.134000000000      7.134000000000      0.000000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.000000000000      0.000000000000      0.000000000000
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+  C       0.250000000000      0.250000000000      0.250000000000
+  C       0.312500000000      0.312500000000      0.312500000000
+  C       0.250000000000      0.250000000000      0.500000000000
+  C       0.312500000000      0.312500000000      0.562500000000
+  C       0.250000000000      0.250000000000      0.750000000000
+  C       0.312500000000      0.312500000000      0.812500000000
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+  C       0.750000000000      0.500000000000      0.250000000000
+  C       0.812500000000      0.562500000000      0.312500000000
+  C       0.750000000000      0.500000000000      0.500000000000
+  C       0.812500000000      0.562500000000      0.562500000000
+  C       0.750000000000      0.500000000000      0.750000000000
+  C       0.812500000000      0.562500000000      0.812500000000
+  C       0.750000000000      0.750000000000      0.000000000000
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+  C       0.750000000000      0.750000000000      0.750000000000
+  C       0.812500000000      0.812500000000      0.812500000000
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_001_amp0.005/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_066_amp0.020/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_067_amp0.020/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_075_amp0.020/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/calc.py

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "tier2_mid/frame_001_amp0.030",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_001_amp0.030",
+  "tier": "tier2_mid"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'dtier2001'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/scf.in

@@ -0,0 +1,254 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'dtier2001'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 216
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 512
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+     10.701000000000      0.000000000000      0.000000000000
+      0.000000000000     10.701000000000      0.000000000000
+      0.000000000000      0.000000000000     10.701000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C      -0.000873129819     -0.006294359507     -0.000602165464
+  C       0.169152968600      0.167155420453     -0.000549931012
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+  C       0.247576612813      0.085980732980      0.583947022977
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+  C       0.830491213105      0.662767282435      0.832448711501
+  C       0.667794498292      0.830907055192      0.830820195953
+  C       0.754347754057      0.745286805455      0.754998182445
+  C       0.915482948857      0.916600092266      0.747784103644
+  C       0.916342143560      0.746560802645      0.919161632774
+  C       0.752174476529      0.915805541139      0.919586946816
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/calc.py

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "tier2_mid/frame_002_amp0.030",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_002_amp0.030",
+  "tier": "tier2_mid"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'dtier2002'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/scf.in

@@ -0,0 +1,254 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'dtier2002'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 216
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 512
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+     10.701000000000      0.000000000000      0.000000000000
+      0.000000000000     10.701000000000      0.000000000000
+      0.000000000000      0.000000000000     10.701000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
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+  C       0.826283197938      0.835265857809      0.668716125364
+  C       0.834498075321      0.667546538366      0.835585303930
+  C       0.665282744961      0.825892858315      0.840245240141
+  C       0.751247611756      0.751166463751      0.750080585648
+  C       0.910115930557      0.920223041674      0.751833732505
+  C       0.917575352132      0.749582468986      0.916462922431
+  C       0.751630958373      0.919515583766      0.920770593572
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/calc.py

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "tier2_mid/frame_003_amp0.030",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_003_amp0.030",
+  "tier": "tier2_mid"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'dtier2003'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/scf.in

@@ -0,0 +1,254 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'dtier2003'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 216
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 512
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+     10.701000000000      0.000000000000      0.000000000000
+      0.000000000000     10.701000000000      0.000000000000
+      0.000000000000      0.000000000000     10.701000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
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+  C       0.831794349328      0.827911198332      0.664964725647
+  C       0.833247239603      0.667421064650      0.836604600765
+  C       0.666455434360      0.831750887638      0.830606857878
+  C       0.754164696232      0.745400663298      0.750543694560
+  C       0.913983649350      0.913808509102      0.751784843400
+  C       0.919949421990      0.746578780309      0.916372340872
+  C       0.746594247692      0.915202636822      0.914975495208
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/calc.py

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "tier2_mid/frame_004_amp0.030",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_004_amp0.030",
+  "tier": "tier2_mid"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'dtier2004'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/scf.in

@@ -0,0 +1,254 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'dtier2004'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 216
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 512
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+     10.701000000000      0.000000000000      0.000000000000
+      0.000000000000     10.701000000000      0.000000000000
+      0.000000000000      0.000000000000     10.701000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
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+  C       0.830016918233      0.668780216946      0.170553094386
+  C       0.663977642156      0.833177130124      0.172902999609
+  C       0.747182162210      0.749916840898      0.087011647095
+  C       0.914979517544      0.912289291546      0.083312172276
+  C       0.917244059265      0.750689200769      0.251033475560
+  C       0.756284167041      0.916304980382      0.254839170536
+  C       0.668736225931      0.668160454866      0.333922029295
+  C       0.829962610616      0.829418699412      0.330163062686
+  C       0.829053488164      0.665975738085      0.497847512227
+  C       0.663478377001      0.832028284926      0.503000724199
+  C       0.748850269319      0.751395435027      0.416280916220
+  C       0.919786380891      0.917213751568      0.417851899954
+  C       0.915745531916      0.749026456586      0.580624276027
+  C       0.747334743030      0.916022661167      0.581741074709
+  C       0.667375080289      0.668109994634      0.670037455478
+  C       0.830605084332      0.840661203375      0.666078357053
+  C       0.835098240995      0.665754711295      0.833062698443
+  C       0.664517893539      0.833627155198      0.835715194432
+  C       0.751037244591      0.745663084359      0.751587283640
+  C       0.917359076533      0.917549703050      0.750513220989
+  C       0.910111150598      0.746992361597      0.920627430116
+  C       0.750659419665      0.916428470873      0.917737272900
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/aohamiltonian/info.json

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/calc.py

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