diff --git a/meta_info/nomad_meta_info/octopus.autogenerated.nomadmetainfo.json b/meta_info/nomad_meta_info/octopus.autogenerated.nomadmetainfo.json
index f9470e1a139cd41f0cac2c8ebdda3ed9d28c5e3f..340fa3cde721fb3cefbfe5ec8ef911c8bedcd131 100644
--- a/meta_info/nomad_meta_info/octopus.autogenerated.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/octopus.autogenerated.nomadmetainfo.json
@@ -508,6 +508,15 @@
"superNames": [
"x_octopus_input"
]
+ }, {
+ "description": "Octopus input parameter \"ConductivityFromForces\" of type \"logical\" in section \"Utilities::oct-conductivity_spectrum\"",
+ "dtypeStr": "b",
+ "name": "x_octopus_input_ConductivityFromForces",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_input"
+ ]
}, {
"description": "Octopus input parameter \"ConductivitySpectrumTimeStepFactor\" of type \"integer\" in section \"Utilities::oct-conductivity_spectrum\"",
"dtypeStr": "C",
@@ -1615,6 +1624,15 @@
"superNames": [
"x_octopus_input"
]
+ }, {
+ "description": "Octopus input parameter \"IonsTimeDependentDisplacements\" of type \"block\" in section \"Time-Dependent::Propagation\"",
+ "dtypeStr": "C",
+ "name": "x_octopus_input_IonsTimeDependentDisplacements",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_input"
+ ]
}, {
"description": "Octopus input parameter \"KdotPCalcSecondOrder\" of type \"logical\" in section \"Linear Response::KdotP\"",
"dtypeStr": "b",
@@ -2308,6 +2326,15 @@
"superNames": [
"x_octopus_input"
]
+ }, {
+ "description": "Octopus input parameter \"MixingPreconditioner\" of type \"logical\" in section \"SCF::Mixing\"",
+ "dtypeStr": "b",
+ "name": "x_octopus_input_MixingPreconditioner",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_input"
+ ]
}, {
"description": "Octopus input parameter \"MixingScheme\" of type \"integer\" in section \"SCF::Mixing\"",
"dtypeStr": "C",
@@ -2326,6 +2353,15 @@
"superNames": [
"x_octopus_input"
]
+ }, {
+ "description": "Octopus input parameter \"MixInterval\" of type \"integer\" in section \"SCF::Mixing\"",
+ "dtypeStr": "C",
+ "name": "x_octopus_input_MixInterval",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_input"
+ ]
}, {
"description": "Octopus input parameter \"MixNumberSteps\" of type \"integer\" in section \"SCF::Mixing\"",
"dtypeStr": "C",
@@ -3181,6 +3217,15 @@
"superNames": [
"x_octopus_input"
]
+ }, {
+ "description": "Octopus input parameter \"PCMQtotTol\" of type \"float\" in section \"Hamiltonian::PCM\"",
+ "dtypeStr": "f",
+ "name": "x_octopus_input_PCMQtotTol",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_input"
+ ]
}, {
"description": "Octopus input parameter \"PCMRadiusScaling\" of type \"float\" in section \"Hamiltonian::PCM\"",
"dtypeStr": "f",
@@ -3190,6 +3235,15 @@
"superNames": [
"x_octopus_input"
]
+ }, {
+ "description": "Octopus input parameter \"PCMRenormCharges\" of type \"logical\" in section \"Hamiltonian::PCM\"",
+ "dtypeStr": "b",
+ "name": "x_octopus_input_PCMRenormCharges",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_input"
+ ]
}, {
"description": "Octopus input parameter \"PCMSmearingFactor\" of type \"float\" in section \"Hamiltonian::PCM\"",
"dtypeStr": "f",
@@ -3325,6 +3379,15 @@
"superNames": [
"x_octopus_input"
]
+ }, {
+ "description": "Octopus input parameter \"PES_Flux_Gpoint_Upsample\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
+ "dtypeStr": "C",
+ "name": "x_octopus_input_PES_Flux_Gpoint_Upsample",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_input"
+ ]
}, {
"description": "Octopus input parameter \"PES_Flux_Kmax\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
"dtypeStr": "f",
@@ -4585,6 +4648,33 @@
"superNames": [
"x_octopus_input"
]
+ }, {
+ "description": "Octopus input parameter \"TDFloquetDimension\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
+ "dtypeStr": "C",
+ "name": "x_octopus_input_TDFloquetDimension",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_input"
+ ]
+ }, {
+ "description": "Octopus input parameter \"TDFloquetFrequency\" of type \"float\" in section \"Time-Dependent::TD Output\"",
+ "dtypeStr": "f",
+ "name": "x_octopus_input_TDFloquetFrequency",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_input"
+ ]
+ }, {
+ "description": "Octopus input parameter \"TDFloquetSample\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
+ "dtypeStr": "C",
+ "name": "x_octopus_input_TDFloquetSample",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_input"
+ ]
}, {
"description": "Octopus input parameter \"TDFreezeHXC\" of type \"logical\" in section \"Time-Dependent\"",
"dtypeStr": "b",
@@ -4928,18 +5018,18 @@
"x_octopus_input"
]
}, {
- "description": "Octopus input parameter \"Units\" of type \"integer\" in section \"Execution::Units\"",
+ "description": "Octopus input parameter \"UnitsXYZFiles\" of type \"integer\" in section \"Execution::Units\"",
"dtypeStr": "C",
- "name": "x_octopus_input_Units",
+ "name": "x_octopus_input_UnitsXYZFiles",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_input"
]
}, {
- "description": "Octopus input parameter \"UnitsXYZFiles\" of type \"integer\" in section \"Execution::Units\"",
+ "description": "Octopus input parameter \"Units\" of type \"integer\" in section \"Execution::Units\"",
"dtypeStr": "C",
- "name": "x_octopus_input_UnitsXYZFiles",
+ "name": "x_octopus_input_Units",
"repeats": false,
"shape": [],
"superNames": [
@@ -5717,6 +5807,15 @@
"superNames": [
"x_octopus_parserlog"
]
+ }, {
+ "description": "Octopus parser log entry \"ConductivityFromForces\" of type \"logical\" in section \"Utilities::oct-conductivity_spectrum\"",
+ "dtypeStr": "b",
+ "name": "x_octopus_parserlog_ConductivityFromForces",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_parserlog"
+ ]
}, {
"description": "Octopus parser log entry \"ConductivitySpectrumTimeStepFactor\" of type \"integer\" in section \"Utilities::oct-conductivity_spectrum\"",
"dtypeStr": "C",
@@ -6824,6 +6923,15 @@
"superNames": [
"x_octopus_parserlog"
]
+ }, {
+ "description": "Octopus parser log entry \"IonsTimeDependentDisplacements\" of type \"block\" in section \"Time-Dependent::Propagation\"",
+ "dtypeStr": "C",
+ "name": "x_octopus_parserlog_IonsTimeDependentDisplacements",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_parserlog"
+ ]
}, {
"description": "Octopus parser log entry \"KdotPCalcSecondOrder\" of type \"logical\" in section \"Linear Response::KdotP\"",
"dtypeStr": "b",
@@ -7517,6 +7625,15 @@
"superNames": [
"x_octopus_parserlog"
]
+ }, {
+ "description": "Octopus parser log entry \"MixingPreconditioner\" of type \"logical\" in section \"SCF::Mixing\"",
+ "dtypeStr": "b",
+ "name": "x_octopus_parserlog_MixingPreconditioner",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_parserlog"
+ ]
}, {
"description": "Octopus parser log entry \"MixingScheme\" of type \"integer\" in section \"SCF::Mixing\"",
"dtypeStr": "C",
@@ -7535,6 +7652,15 @@
"superNames": [
"x_octopus_parserlog"
]
+ }, {
+ "description": "Octopus parser log entry \"MixInterval\" of type \"integer\" in section \"SCF::Mixing\"",
+ "dtypeStr": "C",
+ "name": "x_octopus_parserlog_MixInterval",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_parserlog"
+ ]
}, {
"description": "Octopus parser log entry \"MixNumberSteps\" of type \"integer\" in section \"SCF::Mixing\"",
"dtypeStr": "C",
@@ -8390,6 +8516,15 @@
"superNames": [
"x_octopus_parserlog"
]
+ }, {
+ "description": "Octopus parser log entry \"PCMQtotTol\" of type \"float\" in section \"Hamiltonian::PCM\"",
+ "dtypeStr": "f",
+ "name": "x_octopus_parserlog_PCMQtotTol",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_parserlog"
+ ]
}, {
"description": "Octopus parser log entry \"PCMRadiusScaling\" of type \"float\" in section \"Hamiltonian::PCM\"",
"dtypeStr": "f",
@@ -8399,6 +8534,15 @@
"superNames": [
"x_octopus_parserlog"
]
+ }, {
+ "description": "Octopus parser log entry \"PCMRenormCharges\" of type \"logical\" in section \"Hamiltonian::PCM\"",
+ "dtypeStr": "b",
+ "name": "x_octopus_parserlog_PCMRenormCharges",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_parserlog"
+ ]
}, {
"description": "Octopus parser log entry \"PCMSmearingFactor\" of type \"float\" in section \"Hamiltonian::PCM\"",
"dtypeStr": "f",
@@ -8534,6 +8678,15 @@
"superNames": [
"x_octopus_parserlog"
]
+ }, {
+ "description": "Octopus parser log entry \"PES_Flux_Gpoint_Upsample\" of type \"integer\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
+ "dtypeStr": "C",
+ "name": "x_octopus_parserlog_PES_Flux_Gpoint_Upsample",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_parserlog"
+ ]
}, {
"description": "Octopus parser log entry \"PES_Flux_Kmax\" of type \"float\" in section \"Time-Dependent::PhotoElectronSpectrum\"",
"dtypeStr": "f",
@@ -9794,6 +9947,33 @@
"superNames": [
"x_octopus_parserlog"
]
+ }, {
+ "description": "Octopus parser log entry \"TDFloquetDimension\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
+ "dtypeStr": "C",
+ "name": "x_octopus_parserlog_TDFloquetDimension",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_parserlog"
+ ]
+ }, {
+ "description": "Octopus parser log entry \"TDFloquetFrequency\" of type \"float\" in section \"Time-Dependent::TD Output\"",
+ "dtypeStr": "f",
+ "name": "x_octopus_parserlog_TDFloquetFrequency",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_parserlog"
+ ]
+ }, {
+ "description": "Octopus parser log entry \"TDFloquetSample\" of type \"integer\" in section \"Time-Dependent::TD Output\"",
+ "dtypeStr": "C",
+ "name": "x_octopus_parserlog_TDFloquetSample",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "x_octopus_parserlog"
+ ]
}, {
"description": "Octopus parser log entry \"TDFreezeHXC\" of type \"logical\" in section \"Time-Dependent\"",
"dtypeStr": "b",
@@ -10137,18 +10317,18 @@
"x_octopus_parserlog"
]
}, {
- "description": "Octopus parser log entry \"Units\" of type \"integer\" in section \"Execution::Units\"",
+ "description": "Octopus parser log entry \"UnitsXYZFiles\" of type \"integer\" in section \"Execution::Units\"",
"dtypeStr": "C",
- "name": "x_octopus_parserlog_Units",
+ "name": "x_octopus_parserlog_UnitsXYZFiles",
"repeats": false,
"shape": [],
"superNames": [
"x_octopus_parserlog"
]
}, {
- "description": "Octopus parser log entry \"UnitsXYZFiles\" of type \"integer\" in section \"Execution::Units\"",
+ "description": "Octopus parser log entry \"Units\" of type \"integer\" in section \"Execution::Units\"",
"dtypeStr": "C",
- "name": "x_octopus_parserlog_UnitsXYZFiles",
+ "name": "x_octopus_parserlog_Units",
"repeats": false,
"shape": [],
"superNames": [
@@ -10419,8 +10599,6 @@
"description": "section describing Octopus inputfile parser log output",
"kindStr": "type_abstract_document_content",
"name": "x_octopus_parserlog",
- "repeats": false,
- "shape": [],
"superNames": [
"section_run"
]
diff --git a/meta_info/nomad_meta_info/octopus.nomadmetainfo.json b/meta_info/nomad_meta_info/octopus.nomadmetainfo.json
index 95294771dec98a0b73db28045bb0cd6e375deb85..f96ac1b6e3abfb3976bdc6475f20614f948aa28f 100644
--- a/meta_info/nomad_meta_info/octopus.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/octopus.nomadmetainfo.json
@@ -1,6 +1,6 @@
{
"type": "nomad_meta_info_1_0",
- "description": "meta info used by the octopus parser, all names are expected to start with octopus_",
+ "description": "meta info used by the octopus parser, all names are expected to start with x_octopus_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {