Merge pull request #1 from aradi/charlymedrano7-daresbury

Make formal changes
charlymedrano7 · Sep 13, 2023 · f0f95e6 · f0f95e6
2 parents 13999b1 + 24252cf
commit f0f95e6
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Showing 12 changed files with 361 additions and 457 deletions.
diff --git a/docs/_archives/recipes/electronicdynamics/driving/dftb_in.hsd b/docs/_archives/recipes/electronicdynamics/driving/dftb_in.hsd
@@ -1,39 +1,37 @@
 InputVersion = 20.1
 
 Geometry = GenFormat {
-    <<< "coords.gen"
+  <<< "coords.gen"
 }
 
-Driver = {}
-
 Hamiltonian = DFTB {
-    SCC = Yes
-    SCCTolerance = 1.0e-7
-    SlaterKosterFiles = Type2FileNames {
-        Prefix = "../../slakos/download/3ob/3ob-3-1/"
-        Separator = "-"
-        Suffix = ".skf"
-    }
-    MaxAngularMomentum = {
-        Mg = "p"
-        C = "p"
-        N = "p"
-        O = "p"
-        H = "s"
-    }
-    Filling = Fermi {
-        Temperature [K] = 300
-    }
+  Scc = Yes
+  SccTolerance = 1.0e-7
+  SlaterKosterFiles = Type2FileNames {
+    Prefix = "../../slakos/download/3ob/3ob-3-1/"
+    Separator = "-"
+    Suffix = ".skf"
+  }
+  MaxAngularMomentum {
+    Mg = "p"
+    C = "p"
+    N = "p"
+    O = "p"
+    H = "s"
+  }
+  Filling = Fermi {
+    Temperature [K] = 300
+  }
 }
 
-ElectronDynamics = {
-    Steps = 60000
-    TimeStep [au] = 0.2
-    Perturbation = Laser {
-        PolarizationDirection = -0.08808129 0.99564018 -0.03069709
-        LaserEnergy [eV] = 1.94944
-    }
-    FieldStrength [V/A] = 0.0001
-    Populations = Yes
-    WriteFrequency = 100
+ElectronDynamics {
+  Steps = 60000
+  TimeStep [au] = 0.2
+  Perturbation = Laser {
+    PolarizationDirection = -0.08808129 0.99564018 -0.03069709
+    LaserEnergy [eV] = 1.94944
+  }
+  FieldStrength [V/A] = 0.0001
+  Populations = Yes
+  WriteFrequency = 100
 }
diff --git a/docs/_archives/recipes/electronicdynamics/ehrenfest/dftb_in.hsd b/docs/_archives/recipes/electronicdynamics/ehrenfest/dftb_in.hsd
@@ -1,38 +1,38 @@
 InputVersion = 20.1
 
 Geometry = GenFormat {
-    <<< "coords.gen"
+  <<< "coords.gen"
 }
 
 Hamiltonian = DFTB {
-    SCC = Yes
-    SCCTolerance = 1.0E-9
-    MaxAngularMomentum = {
-        C = "p"
-        H = "s"
-    }
-    Filling = Fermi {
-        Temperature [Kelvin] = 30
-    }
-    SlaterKosterFiles = Type2FileNames {
-        Prefix = "../../slakos/download/3ob/3ob-3-1/"
-        Separator = "-"
-        Suffix = ".skf"
-    }
+  Scc = Yes
+  SccTolerance = 1.0E-9
+  MaxAngularMomentum {
+    C = "p"
+    H = "s"
+  }
+  Filling = Fermi {
+    Temperature [Kelvin] = 30
+  }
+  SlaterKosterFiles = Type2FileNames {
+    Prefix = "../../slakos/download/3ob/3ob-3-1/"
+    Separator = "-"
+    Suffix = ".skf"
+  }
 }
 
-ElectronDynamics = {
-    Steps = 100000
-    TimeStep [au] = 0.1
-    Perturbation = Laser {
-        PolarizationDirection = 0.00000001 0.61419463 -0.78915459
-        LaserEnergy [eV] = 6.834
-    }
-    EnvelopeShape = Sin2 {
-        Time1 [fs] = 10.0
-    }
-    FieldStrength [V/A] = 0.10
-    IonDynamics = Yes
-    InitialTemperature [K] = 0.0
-    Populations = Yes
+ElectronDynamics {
+  Steps = 100000
+  TimeStep [au] = 0.1
+  Perturbation = Laser {
+    PolarizationDirection = 0.00000001 0.61419463 -0.78915459
+    LaserEnergy [eV] = 6.834
+  }
+  EnvelopeShape = Sin2 {
+    Time1 [fs] = 10.0
+  }
+  FieldStrength [V/A] = 0.10
+  IonDynamics = Yes
+  InitialTemperature [K] = 0.0
+  Populations = Yes
 }
diff --git a/docs/_archives/recipes/electronicdynamics/spectrum/dftb_in.hsd b/docs/_archives/recipes/electronicdynamics/spectrum/dftb_in.hsd
@@ -1,37 +1,36 @@
 InputVersion = 20.1
 
 Geometry = GenFormat {
-    <<< "coords.gen"
+  <<< "coords.gen"
 }
 
-Driver = {}
+Driver {}
 
 Hamiltonian = DFTB {
-    SCC = Yes
-    SCCTolerance = 1.0e-7
-    SlaterKosterFiles = Type2FileNames {
-        Prefix = "../../slakos/download/3ob/3ob-3-1/"
-        Separator = "-"
-        Suffix = ".skf"
-    }
-    MaxAngularMomentum = {
-        Mg = "p"
-        C = "p"
-        N = "p"
-        O = "p"
-        H = "s"
-    }
-    Charge = 0.0
-    Filling = Fermi {
-        Temperature [K] = 300
-    }
+  Scc = Yes
+  SccTolerance = 1.0e-7
+  SlaterKosterFiles = Type2FileNames {
+    Prefix = "../../slakos/download/3ob/3ob-3-1/"
+    Separator = "-"
+    Suffix = ".skf"
+  }
+  MaxAngularMomentum {
+    Mg = "p"
+    C = "p"
+    N = "p"
+    O = "p"
+    H = "s"
+  }
+  Filling = Fermi {
+    Temperature [K] = 300
+  }
 }
 
-ElectronDynamics = {
-    Steps = 20000
-    TimeStep [au] = 0.2
-    Perturbation = Kick {
-        PolarizationDirection = all
-    }
-    FieldStrength [V/A] = 0.001
+ElectronDynamics {
+  Steps = 20000
+  TimeStep [au] = 0.2
+  Perturbation = Kick {
+    PolarizationDirection = "all"
+  }
+  FieldStrength [V/A] = 0.001
 }
diff --git a/...lectronicdynamics/tutorial/01_spectra_and_laser/01_carbazole/01_spectrum/dftb_in.hsd_spec b/...lectronicdynamics/tutorial/01_spectra_and_laser/01_carbazole/01_spectrum/dftb_in.hsd_spec
@@ -1,40 +1,29 @@
+InputVersion = 21.2
+
 Geometry = GenFormat {
-    <<< "coords.gen"
+  <<< "coords.gen"
 }
 
-Driver = {}
-
 Hamiltonian = DFTB {
-    SCC = Yes
-    SCCTolerance = 1e-7  
-    MaxAngularMomentum = {
-        C = "p"
-        H = "s"
-	N = "p"
-    }
-    SlaterKosterFiles = Type2FileNames {
-        Prefix = "../../../../slakos/download/mio-1-1/"
-        Separator = "-"
-        Suffix = ".skf"
-    }
+  Scc = Yes
+  SccTolerance = 1e-7  
+  MaxAngularMomentum {
+    C = "p"
+    H = "s"
+    N = "p"
+  }
+  SlaterKosterFiles = Type2FileNames {
+    Prefix = "../../../../../slakos/download/mio/mio-1-1/"
+    Separator = "-"
+    Suffix = ".skf"
+  }
 }
 
- ElectronDynamics = {
-     Steps =                         #define the time window
-     TimeStep [au] =                 #resolution of the spectrum
-     Perturbation = Kick {           #must be a kick (Dirac delta)
-         PolarizationDirection =     #desired direction/s
-     }
-     FieldStrength [v/a] =           #Field strength of the perturbation
- }
-
-
-InputVersion = 21.2
-
-
-Parallel {
-  # Allow OMP threads explicitely to test for hybrid parallelisation with
-  # MPI-binary. (Check the manual before using this in production runs!)
-  UseOmpThreads = Yes
+ElectronDynamics {
+  Steps =                         # define the time window
+  TimeStep [au] =                 # resolution of the spectrum
+  Perturbation = Kick {           # must be a kick (Dirac delta)
+    PolarizationDirection =       # desired direction/s
+  }
+  FieldStrength [V/A] =           # field strength of the perturbation
 }
-
diff --git a/.../electronicdynamics/tutorial/01_spectra_and_laser/01_carbazole/02_laser/dftb_in.hsd_laser b/.../electronicdynamics/tutorial/01_spectra_and_laser/01_carbazole/02_laser/dftb_in.hsd_laser
@@ -1,50 +1,39 @@
+InputVersion = 21.2
+
 Geometry = GenFormat {
-    <<< "coords.gen"
+  <<< "coords.gen"
 }
 
-Driver = {}
-
 Hamiltonian = DFTB {
-    SCC = Yes
-    SCCTolerance = 1e-7  
-    MaxAngularMomentum = {
-        C = "p"
-        H = "s"
-	N = "p"
-    }
-    SlaterKosterFiles = Type2FileNames {
-        Prefix = "../../../../slakos/download/mio-1-1/"
-        Separator = "-"
-        Suffix = ".skf"
-    }
+  Scc = Yes
+  SccTolerance = 1e-7  
+  MaxAngularMomentum {
+    C = "p"
+    H = "s"
+    N = "p"
+  }
+  SlaterKosterFiles = Type2FileNames {
+    Prefix = "../../../../slakos/download/mio-1-1/"
+    Separator = "-"
+    Suffix = ".skf"
+  }
 }
 
- ElectronDynamics = {
-     Steps = 10000
-     TimeStep [au] = 0.2
-     Perturbation = Laser{                # Laser type perturbation
-         PolarizationDirection =          # calculate with calc_timeprop_maxpoldir
-         LaserEnergy [ev] =               # energy of interest 
-     }                                    
-     FieldStrength [v/a] = 0.001
-     Populations = Yes                    # to write populations during dynamic
- }
+ElectronDynamics {
+  Steps = 10000
+  TimeStep [au] = 0.2
+  Perturbation = Laser {             # Laser type perturbation
+    PolarizationDirection =          # calculate with calc_timeprop_maxpoldir
+    LaserEnergy [eV] =               # energy of interest 
+  }                                    
+  FieldStrength [V/A] = 0.001
+  Populations = Yes                  # to write GS-MP projected populations during dynamic
+}
 
 Options {
-    WriteDetailedXML = Yes                # needed for waveplot
+  WriteDetailedXml = Yes             # needed for waveplot
 }
 
 Analysis {
-    WriteEigenvectors = Yes               # needed for waveplot
+  WriteEigenvectors = Yes            # needed for waveplot
 }
-
-
-InputVersion = 21.2
-
-
-Parallel {
-  # Allow OMP threads explicitely to test for hybrid parallelisation with
-  # MPI-binary. (Check the manual before using this in production runs!)
-  UseOmpThreads = Yes
-}
-