diff --git a/dependencies/parsers/electronic b/dependencies/parsers/electronic
index aabcd0182d8d16f6d927ea29556f40280cf68580..4f75dc9067592af530944fc590a60491f10d41f4 160000
--- a/dependencies/parsers/electronic
+++ b/dependencies/parsers/electronic
@@ -1 +1 @@
-Subproject commit aabcd0182d8d16f6d927ea29556f40280cf68580
+Subproject commit 4f75dc9067592af530944fc590a60491f10d41f4
diff --git a/gui/src/metainfo.json b/gui/src/metainfo.json
index 559d584b3bf7377a3fd1f248894dfe974f43ee16..813433cf23b35d0cc1ee7437ff342495270787d3 100644
--- a/gui/src/metainfo.json
+++ b/gui/src/metainfo.json
@@ -2427,7 +2427,7 @@
"/packages/58/section_definitions/6",
"/packages/59/section_definitions/15",
"/packages/19/section_definitions/5",
- "/packages/57/section_definitions/6",
+ "/packages/57/section_definitions/4",
"/packages/55/section_definitions/5",
"/packages/48/section_definitions/4",
"/packages/24/section_definitions/0",
@@ -6726,7 +6726,7 @@
"/packages/56/section_definitions/3",
"/packages/58/section_definitions/4",
"/packages/19/section_definitions/9",
- "/packages/57/section_definitions/7",
+ "/packages/57/section_definitions/5",
"/packages/55/section_definitions/10"
]
},
@@ -7092,7 +7092,7 @@
"/packages/58/section_definitions/3",
"/packages/59/section_definitions/3",
"/packages/19/section_definitions/4",
- "/packages/57/section_definitions/8",
+ "/packages/57/section_definitions/6",
"/packages/25/section_definitions/8",
"/packages/26/section_definitions/3",
"/packages/27/section_definitions/5",
@@ -767575,20 +767575,6 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_iw",
- "description": "Matsubara frequencies.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "Niw"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
"name": "x_w2dynamics_iwb_g4",
"description": "",
"type": {
@@ -767601,7 +767587,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "x_w2dynamics_iwb_p2",
"description": "",
@@ -767613,7 +767599,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "x_w2dynamics_iwb_p3",
"description": "",
@@ -767627,7 +767613,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "x_w2dynamics_iwf_g2",
"description": "",
@@ -767641,7 +767627,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
"name": "x_w2dynamics_iwf_g4",
"description": "",
@@ -767655,7 +767641,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
"name": "x_w2dynamics_iwf_p3",
"description": "",
@@ -767669,7 +767655,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
"name": "x_w2dynamics_pos_iw",
"description": "",
@@ -767683,21 +767669,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_tau",
- "description": "Tau times.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "Ntau"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
"name": "x_w2dynamics_tau_g4",
"description": "",
@@ -767711,7 +767683,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
"name": "x_w2dynamics_taubin",
"description": "",
@@ -767725,7 +767697,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
"name": "x_w2dynamics_tauf",
"description": "",
@@ -767739,7 +767711,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
"name": "x_w2dynamics_tausus",
"description": "",
@@ -767753,7 +767725,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
"name": "x_w2dynamics_w_dos",
"description": "Energies for the DOS.",
@@ -767781,8 +767753,8 @@
"name": "x_w2dynamics_accept_flavourchange",
"description": "Acceptance rate for flavourchange moves",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767792,8 +767764,8 @@
"name": "x_w2dynamics_accept_glob",
"description": "Acceptance rate for global symmetry moves",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767803,8 +767775,8 @@
"name": "x_w2dynamics_accept_ins",
"description": "Acceptance rate for insertions into local trace",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767814,8 +767786,8 @@
"name": "x_w2dynamics_accept_ins4",
"description": "Acceptance rate for insertions of 4 operators into local trace",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767825,8 +767797,8 @@
"name": "x_w2dynamics_accept_pair_tau",
"description": "Total number of accepted pair insertions and removals in tau bins",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767836,8 +767808,8 @@
"name": "x_w2dynamics_accept_rem",
"description": "Acceptance rate for removals of local trace operators",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767847,8 +767819,8 @@
"name": "x_w2dynamics_accept_rem4",
"description": "Acceptance rate for removal of 4 operators in the local trace",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767858,8 +767830,8 @@
"name": "x_w2dynamics_accept_shift",
"description": "Acceptance rate for tau-shift moves",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767869,8 +767841,8 @@
"name": "x_w2dynamics_accept_worm_ins",
"description": "Acceptance rate for worm insertions into local trace",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767880,8 +767852,8 @@
"name": "x_w2dynamics_accept_worm_rem",
"description": "Acceptance rate for worm removals from local trace",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767891,8 +767863,8 @@
"name": "x_w2dynamics_accept_worm_rep",
"description": "Acceptance rate for worm replacement moves",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767902,8 +767874,8 @@
"name": "x_w2dynamics_at2neq",
"description": "corresponding inequivalent index to atom index",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767913,8 +767885,8 @@
"name": "x_w2dynamics_contrib_sst",
"description": "Trace contribution per outer superstate",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767924,8 +767896,8 @@
"name": "x_w2dynamics_contrib_state",
"description": "Trace contribution per outer state",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767935,8 +767907,8 @@
"name": "x_w2dynamics_dc",
"description": "double counting correction",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767946,8 +767918,8 @@
"name": "x_w2dynamics_dc_latt",
"description": "double counting correction on the lattice",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767957,8 +767929,8 @@
"name": "x_w2dynamics_densitymatrix",
"description": "Density matrix in occupation number basis measured at beta/2",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767968,8 +767940,8 @@
"name": "x_w2dynamics_double_occ",
"description": "Double occupancies <n_i n_j>",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767979,8 +767951,8 @@
"name": "x_w2dynamics_energies_eigenstates",
"description": "Energies of eigenstates by state index",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -767990,8 +767962,8 @@
"name": "x_w2dynamics_expresdensitymatrix",
"description": "density matrix resolved by expansion order",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768001,8 +767973,8 @@
"name": "x_w2dynamics_fiw",
"description": "hybridisation function in Matsubara frequencies",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768012,8 +767984,8 @@
"name": "x_w2dynamics_fmom",
"description": "moments of the Hybridisation function in iw",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768023,8 +767995,8 @@
"name": "x_w2dynamics_ftau",
"description": "hybridisation function in imaginary time",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768034,8 +768006,8 @@
"name": "x_w2dynamics_ftau_full",
"description": "hybridisation function in imaginary time",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768045,8 +768017,8 @@
"name": "x_w2dynamics_g0iw",
"description": "Weiss field",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768056,8 +768028,8 @@
"name": "x_w2dynamics_g0iw_full",
"description": "Weiss field including spin/orbital off-diagonal terms",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768067,8 +768039,8 @@
"name": "x_w2dynamics_g2iw",
"description": "Two-particle Green's function in Matsubara basis",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768078,8 +768050,8 @@
"name": "x_w2dynamics_g4iw",
"description": "Two-particle Green's function in Matsubara basis (particle-hole channel)",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768089,8 +768061,8 @@
"name": "x_w2dynamics_g4iw_pp",
"description": "Two-particle Green's function in Matsubara basis (particle-particle channel)",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768100,8 +768072,8 @@
"name": "x_w2dynamics_g4iw_worm",
"description": "Two-particle Green's function in particle-hole Matsubara frequencies from worm sampling\nThere are two conventions:\n0: (v+w) tau_1 - v tau_2 + v' tau_3 - (v'+w) tau_4\n1: v tau_1 - (v-w) tau_2 + (v'-w) tau_3 - v' tau_4",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768111,8 +768083,8 @@
"name": "x_w2dynamics_g4iwpp_worm",
"description": "Two-particle Green's function in particle-particle Matsubara frequencies from worm sampling\nConvention: v tau_1 - (w-v') tau_2 + (w-v) tau_3 - v' tau_4",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768122,8 +768094,8 @@
"name": "x_w2dynamics_g4leg",
"description": "Two-particle Green's function in Legendre/Matsubara basis",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768133,8 +768105,8 @@
"name": "x_w2dynamics_g4tau",
"description": "Two-particle Green's function in tau12, tau34, tau14",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768144,8 +768116,8 @@
"name": "x_w2dynamics_gdensnew",
"description": "densities with new self-energy after adjustment of mu",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768155,8 +768127,8 @@
"name": "x_w2dynamics_gdensold",
"description": "densities with old self-energy before adjustment of mu",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768166,8 +768138,8 @@
"name": "x_w2dynamics_giw",
"description": "impurity Green's function used as input for Dyson equation",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768177,8 +768149,8 @@
"name": "x_w2dynamics_giw_cov",
"description": "covariance of diagonal impurity Green's function",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768188,8 +768160,8 @@
"name": "x_w2dynamics_giw_full",
"description": "impurity Green's function used as input for Dyson equation",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768199,8 +768171,8 @@
"name": "x_w2dynamics_giw_meas",
"description": "Impurity Green's function in Matsubara",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768210,8 +768182,8 @@
"name": "x_w2dynamics_giw_worm",
"description": "Impurity Green's function in Matsubara from worm sampling",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768221,8 +768193,8 @@
"name": "x_w2dynamics_gleg",
"description": "impurity Green's function in Legendre expansion",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768232,8 +768204,8 @@
"name": "x_w2dynamics_gleg_full",
"description": "full impurity Green's function in Legendre expansion",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768243,8 +768215,8 @@
"name": "x_w2dynamics_glocnew",
"description": "local Green's function in Matsubara (new self-energy)",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768254,8 +768226,8 @@
"name": "x_w2dynamics_glocnew_lattice",
"description": "local Green's function in Matsubara (old self-energy), diagonal part for all lda-bands",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768265,8 +768237,8 @@
"name": "x_w2dynamics_glocold",
"description": "local Green's function in Matsubara (old self-energy)",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768276,8 +768248,8 @@
"name": "x_w2dynamics_glocold_lattice",
"description": "local Green's function in Matsubara (old self-energy), diagonal part for all lda-bands",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768287,8 +768259,8 @@
"name": "x_w2dynamics_gsigmaiw",
"description": "Improved estimators in Matsubara basis",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768298,8 +768270,8 @@
"name": "x_w2dynamics_gsigmaiw_worm",
"description": "Worm Improved estimators in Matsubara basis",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768309,8 +768281,8 @@
"name": "x_w2dynamics_gtau",
"description": "impurity Green's function on the imaginary time axis",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768320,8 +768292,8 @@
"name": "x_w2dynamics_gtau_blocks",
"description": "blocking analysis for the impurity Green's function",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768331,8 +768303,8 @@
"name": "x_w2dynamics_gtau_full",
"description": "impurity Green's function on the imaginary time axis, full offdiagonal",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768342,8 +768314,8 @@
"name": "x_w2dynamics_gtau_mean_step",
"description": "impurity Green's function averaged over tau, resolved in time (= Monte carlo steps)",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768353,8 +768325,8 @@
"name": "x_w2dynamics_gtau_mid_step",
"description": "impurity Green's function averaged over tau between 0.4 * beta and 0.6 * beta, resolved in time (= Monte carlo steps)",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768364,8 +768336,8 @@
"name": "x_w2dynamics_gtau_worm",
"description": "Impurity Green's function in imaginary time from worm sampling",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768375,8 +768347,8 @@
"name": "x_w2dynamics_h_mean",
"description": "Mean over k-points of Hamiltonian H(k)",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768386,8 +768358,8 @@
"name": "x_w2dynamics_h_mom2",
"description": "Second moment of the density of states",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768397,8 +768369,8 @@
"name": "x_w2dynamics_h4iw_worm",
"description": "Two-particle improved estimator in Matsubara basis from worm sampling",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768408,8 +768380,8 @@
"name": "x_w2dynamics_hist",
"description": "Histogram for expansion orders",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768419,8 +768391,8 @@
"name": "x_w2dynamics_hist_seg",
"description": "number of empty flavours in trace",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768430,8 +768402,8 @@
"name": "x_w2dynamics_hist_sst",
"description": "Histogram for outer superstates",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768441,8 +768413,8 @@
"name": "x_w2dynamics_hist_state",
"description": "Histogram for outer states",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768452,8 +768424,8 @@
"name": "x_w2dynamics_hk",
"description": "Full Hamiltonian H(k)",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768463,8 +768435,8 @@
"name": "x_w2dynamics_hk_mean",
"description": "Mean of diagonals of Hamiltonian H(k)",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768474,8 +768446,8 @@
"name": "x_w2dynamics_jbar",
"description": "shell-averaged J values",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768485,8 +768457,8 @@
"name": "x_w2dynamics_lda_dens",
"description": "LDA orbital-resolved densities",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768496,8 +768468,8 @@
"name": "x_w2dynamics_lda_dos",
"description": "LDA density of states",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768507,8 +768479,8 @@
"name": "x_w2dynamics_lda_mu",
"description": "chemical potential (non-interacting)",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768518,8 +768490,8 @@
"name": "x_w2dynamics_leadsiw_full",
"description": "Weiss field including spin/orbital off-diagonal terms",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768529,8 +768501,8 @@
"name": "x_w2dynamics_lhist",
"description": "Histogram for Lanczos steps in the time evolution",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768540,8 +768512,8 @@
"name": "x_w2dynamics_mu",
"description": "chemical potential (lattice model)",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768551,8 +768523,8 @@
"name": "x_w2dynamics_muimp",
"description": "impurity chemical potential",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768562,8 +768534,8 @@
"name": "x_w2dynamics_muimp_full",
"description": "impurity chemical potential",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768573,8 +768545,8 @@
"name": "x_w2dynamics_neq2at",
"description": "atom index first occurrence of inequivalent atom",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768584,8 +768556,8 @@
"name": "x_w2dynamics_nneq",
"description": "number of non-equivalent atoms in unit cell",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768595,8 +768567,8 @@
"name": "x_w2dynamics_nqqdag_worm",
"description": "Part of Symmetric Improved 2P estimator in Matsubara frequencies",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768606,8 +768578,8 @@
"name": "x_w2dynamics_ntau_n0",
"description": "density-density correlation function in tau bins",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768617,8 +768589,8 @@
"name": "x_w2dynamics_occ",
"description": "Occupancies",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768628,8 +768600,8 @@
"name": "x_w2dynamics_occbasis_mapping",
"description": "Occupation number eigenvalues by state index as used in densitymatrix",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768639,8 +768611,8 @@
"name": "x_w2dynamics_p2iw_worm",
"description": "Two legged two-particle Green's function ph-convention (1 bosonic)",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768650,8 +768622,8 @@
"name": "x_w2dynamics_p2iwpp_worm",
"description": "Two legged two-particle Green's function pp-convention (1 bosonic)",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768661,8 +768633,8 @@
"name": "x_w2dynamics_p2tau_worm",
"description": "Two legged two-particle Green's function in imaginary time",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768672,8 +768644,8 @@
"name": "x_w2dynamics_p2taupp_worm",
"description": "Two legged two-particle Green's function pp in imaginary time",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768683,8 +768655,8 @@
"name": "x_w2dynamics_p3iw_worm",
"description": "Three legged two-particle Green's function ph-convention (1 fermionic, 1 bosonic)",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768694,8 +768666,8 @@
"name": "x_w2dynamics_p3iwpp_worm",
"description": "Three legged two-particle Green's function pp-convention (1 fermionic, 1 bosonic)",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768705,8 +768677,8 @@
"name": "x_w2dynamics_qqdd_worm",
"description": "Part of Symmetric Improved 2P estimator in Matsubara frequencies",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768716,8 +768688,8 @@
"name": "x_w2dynamics_qqiw_worm",
"description": "Worm Symmetric Improved 1P estimator in Matsubara basis",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768727,8 +768699,8 @@
"name": "x_w2dynamics_qqqq_worm",
"description": "Worm Symmetric Improved 2P estimators in Matsubara basis",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768738,8 +768710,8 @@
"name": "x_w2dynamics_qqtau_worm",
"description": "Worm Symmetric Improved 1P estimator in imaginary time",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768749,8 +768721,8 @@
"name": "x_w2dynamics_quddag_worm",
"description": "Worm Improved estimators in Matsubara basis",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768760,8 +768732,8 @@
"name": "x_w2dynamics_rhist",
"description": "Histogram for additional Lanczos steps needed for reversible trace",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768771,8 +768743,8 @@
"name": "x_w2dynamics_rho1",
"description": "< c^+ c >",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768782,8 +768754,8 @@
"name": "x_w2dynamics_rho2",
"description": "< c^+ c^+ c c >",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768793,8 +768765,8 @@
"name": "x_w2dynamics_sigma_hartree",
"description": "Hartree self-energy",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768804,8 +768776,8 @@
"name": "x_w2dynamics_sign",
"description": "Mean sign",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768815,8 +768787,8 @@
"name": "x_w2dynamics_sign_sst",
"description": "Summed total sign per outer superstate",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768826,8 +768798,8 @@
"name": "x_w2dynamics_sign_state",
"description": "Summed total sign per outer state",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768837,8 +768809,8 @@
"name": "x_w2dynamics_sign_step",
"description": "Sign of a configuration's total weight, resolved in time (= Monte carlo steps)",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768848,8 +768820,8 @@
"name": "x_w2dynamics_single_occ",
"description": "Single occupancies <n_i>",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768859,8 +768831,8 @@
"name": "x_w2dynamics_siw",
"description": "Band-spin-diagonal self-energy in matsubara expansion",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768870,8 +768842,8 @@
"name": "x_w2dynamics_siw_cov",
"description": "covariance of diagonal self-energy in matsubara expansion",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768881,8 +768853,8 @@
"name": "x_w2dynamics_siw_full",
"description": "Full self-energy in matsubara expansion (with jackknife error)",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768892,8 +768864,8 @@
"name": "x_w2dynamics_siw_trial",
"description": "Full trial self-energy in matsubara expansion",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768903,8 +768875,8 @@
"name": "x_w2dynamics_smom",
"description": "Moments of the self-energy (in Matsubara)",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768914,8 +768886,8 @@
"name": "x_w2dynamics_smom_full",
"description": "Moments of the self-energy including all terms",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768925,8 +768897,8 @@
"name": "x_w2dynamics_ssts_states",
"description": "Assignment of states to superstates by state index",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768936,8 +768908,8 @@
"name": "x_w2dynamics_steps_worm_partition",
"description": "Time spent in worm space and partition space",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768947,8 +768919,8 @@
"name": "x_w2dynamics_time",
"description": "Total elapsed walltime of the run",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768958,8 +768930,8 @@
"name": "x_w2dynamics_time_g4iw_add",
"description": "Time spent on constructing and adding G4(iw,iw,iW)",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768969,8 +768941,8 @@
"name": "x_w2dynamics_time_g4iw_ft",
"description": "Time spent on fourier-transforming G4(iw,iw,iW)",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768980,8 +768952,8 @@
"name": "x_w2dynamics_time_giw",
"description": "Time spent on measuring G(iw)",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -768991,8 +768963,8 @@
"name": "x_w2dynamics_time_qmc",
"description": "Mean CPU seconds spent in CT-QMC per process",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -769002,8 +768974,8 @@
"name": "x_w2dynamics_time_sampling",
"description": "CPU time used for the QMC simulation excluding measurements",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -769013,8 +768985,8 @@
"name": "x_w2dynamics_time_simulation",
"description": "CPU time used for the QMC simulation",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -769024,8 +768996,8 @@
"name": "x_w2dynamics_time_warmup",
"description": "CPU time used for the QMC warmup",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -769035,8 +769007,8 @@
"name": "x_w2dynamics_ubar",
"description": "shell-averaged U values",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -769046,8 +769018,8 @@
"name": "x_w2dynamics_ucaca_worm",
"description": "Worm Symmetric Improved 2P estimators in Matsubara basis",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -769057,8 +769029,8 @@
"name": "x_w2dynamics_ucacatau_worm",
"description": "Worm Symmetric Improved 2P estimators in Matsubara basis",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -769068,8 +769040,8 @@
"name": "x_w2dynamics_uccaa_worm",
"description": "Worm Symmetric Improved 2P estimators in Matsubara basis",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -769079,8 +769051,8 @@
"name": "x_w2dynamics_uccaatau_worm",
"description": "Worm Symmetric Improved 2P estimators in Matsubara basis",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
},
{
@@ -769090,8 +769062,8 @@
"name": "x_w2dynamics_worm_eta",
"description": "Worm balancing factor",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
}
}
]
@@ -769359,1712 +769331,32 @@
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 3,
"m_parent_sub_section": "section_definitions",
- "name": "x_w2dynamics_config_general_parameters",
- "description": "Input quantities contained in .config:general.{name} of the hdf5 mainfile.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_beta",
- "description": "Inverse temperature.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_computedeltan",
- "description": "0 (false) or 1 (true).",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_curvefit_maxhistory",
- "description": "",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_curvefit_minhistory",
- "description": "",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_curvefit_startat",
- "description": "",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_curvefit_termdiffminlen",
- "description": "",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_curvefit_termdiffthresh",
- "description": "",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_curvefit_termminhist",
- "description": "",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_curvefit_termntoterrfact",
- "description": "",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_curvefit_termntotminlen",
- "description": "",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_dc",
- "description": "Double counting mixing type: 'anisimov', 'fll', 'amf', 'trace', 'siginfbar',\n'sigzerobar'. Default = 'anisimov'.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_dc_dp",
- "description": "Fixint of energetic distance between d and p orbitals.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_dc_mixing",
- "description": "Mixing between old and new SE.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_dmftsteps",
- "description": "Number of DMFT iterations.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_dos",
- "description": "DOS input information: 'flat', 'semicirc', 'ReadIn', 'ReadInSO', 'Bethe',\n'Bethe_in_tau', 'EDcheck', 'nano', 'CoulvsKan', 'readDelta'. Default = 'Bethe'.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_dos_deltino",
- "description": "Deltino for the LDA DOS calculation",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_dump_mixer",
- "description": "",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_epseq",
- "description": "Epsilon for identical atom in unit cell.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_epsldan",
- "description": "Eps between lda dens and totdens readjust mu.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_epsmatsn",
- "description": "Rps between model and num tail to trunc.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_epsn",
- "description": "eps between mats sum and totdens readjust mu.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_epsoffdiag",
- "description": "Epsilon for checking off-diagonal Hybridisation elements.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_eqmaxfreq",
- "description": "Frequency cut-off for equivalence detection.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_filenameprefix",
- "description": "Prefix for output file.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_fileold",
- "description": "",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_fttype",
- "description": "FFT type: 'none', 'plain', 'legendre', 'none_worm'. Default = 'legendre'.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_gw",
- "description": "Switch to GW self-energy calculation: 0 = False, 1 = True.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_gw_kaverage",
- "description": "Calculation of local GW contribution - K-average or model.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_half_bandwidth",
- "description": "Half-bandwidth of the DOS.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_hkfile",
- "description": "Filename of the H_k file.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_magnetism",
- "description": "Magnetic state for DMFT calculation: 'para', 'ferro', 'antiferro'. Default = 'para'.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_mixing",
- "description": "Mixing between old and new SE.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_mixing_diis_history",
- "description": "",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_mixing_diis_period",
- "description": "",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_mixing_strategy",
- "description": "Mixing strategy: 'linear', 'diis'. Default = 'linear'.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_mu",
- "description": "Chemical potential.",
- "more": {
- "units": "electron_volt"
- },
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_mu_mixing",
- "description": "Mix in old chemical potential.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_mu_n_load_old",
- "description": "",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 38,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_mu_search",
- "description": "Mu search: 'nloc', 'kappa', 'mixer'. Default = 'nloc'.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 39,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_nat",
- "description": "Number of atoms for the LDA+DMFT calculation.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 40,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_neps",
- "description": "Numerical integration of DOS.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 41,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_read_mixer",
- "description": "",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 42,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_readleads",
- "description": "Read leads from leads-file.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 43,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_readold",
- "description": "Start again from nth iteration.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 44,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_readold_mapsiw",
- "description": "",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 45,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_readold_mu",
- "description": "Default: uses General.mu as mu if General.EPSN == 0; always: when reading old\noutput, uses mu from last iteration as mu even if General.EPSN == 0.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 46,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_readold_preload_mixer",
- "description": "",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 47,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_selfenergy",
- "description": "Options to calculate the DMFT self-energy: 'dyson', 'improved',\n'improved_worm', 'symmetric_improved_worm'. Default = 'dyson'.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 48,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_sgwnlfile",
- "description": "File that contains the NON-LOCAL GW self-energy.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 49,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_siw_moments",
- "description": "SIW moments: 'estimate', 'extract'. Default = 'estimate'.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 50,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_slurmonlycontinueiftime",
- "description": "",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 51,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_slurmstopfile",
- "description": "",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 52,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_statisticsteps",
- "description": "Number of static steps.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 53,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_totdens",
- "description": "Number of valence electrons in the correlated subspace per atom.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 54,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_uw",
- "description": "Include dynamical U(w).",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 55,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_uw_mat",
- "description": "Reading real or Matsubara frequencies from Uw files.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 56,
- "m_parent_sub_section": "quantities",
- "name": "x_w2dynamics_wormsteps",
- "description": "Number of worm steps.",
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- "name": "x_w2dynamics_zphconvention",
- "description": "",
+ "name": "x_w2dynamics_config_qmc",
+ "description": "QMC config parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._JSON"
}
}
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- "m_parent_sub_section": "section_definitions",
- "name": "x_w2dynamics_config_parameters",
- "description": "Section grouping the different input configuration parameters.",
+ ],
"sub_sections": [
{
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@@ -771073,28 +769365,12 @@
"name": "x_w2dynamics_config_atoms",
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}
]
},
{
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"m_parent_sub_section": "section_definitions",
"name": "Method",
"description": "Section containing the various parameters that define the theory and the approximations (convergence, thresholds, etc.) behind the calculation.",
@@ -771108,14 +769384,14 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
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+ "sub_section": "/packages/57/section_definitions/3",
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}
]
},
{
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@@ -771131,15 +769407,10 @@
"name": "x_w2dynamics_dc_latt",
"description": "Double counting correction on the lattice.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
},
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- 2,
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- 2
- ]
+ "shape": []
},
{
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@@ -771148,15 +769419,10 @@
"name": "x_w2dynamics_gdensnew",
"description": "Densities with new self-energy after adjustment of mu.",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
},
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- 2,
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- 2
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+ "shape": []
},
{
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@@ -771165,15 +769431,10 @@
"name": "x_w2dynamics_gdensold",
"description": "Densities with old self-energy before adjustment of mu.",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
},
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- 2
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -771182,14 +769443,10 @@
"name": "x_w2dynamics_glocnew_lattice",
"description": "Local Green's function in Matsubara (old self-energy), diagonal part for all lda-bands.",
"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
},
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- "Niw"
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+ "shape": []
},
{
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@@ -771198,27 +769455,8 @@
"name": "x_w2dynamics_glocold_lattice",
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"type": {
- "type_kind": "numpy",
- "type_data": "complex128"
- },
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- "name": "x_w2dynamics_mu",
- "description": "Chemical potential (lattice model).",
- "more": {
- "units": "electron_volt"
- },
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
},
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@@ -771236,7 +769474,7 @@
},
{
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- "m_parent_index": 8,
+ "m_parent_index": 6,
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"name": "Run",
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